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We report the results of modelling the transport of n-octane and n-hexadecane and their mixtures through carbonaceous nanopores at high-pressure conditions. Pores are modelled as smooth slit sheets with perturbations added as ridges and steps and a version of the Statistical Associating Fluid Theory (SAFT-γ Mie) is used both as equation of state and as a coarse-grained force field to account for fluid-fluid and fluid-solid molecular interactions. Molecular simulation allowed the description of transport diffusivities in terms of molecular flow, using boundary driven non-equilibrium molecular dynamics (BD-NEMD). Transport diffusivities are also independently calculated using equilibrium and external force non-equilibrium molecular dynamics (EF-NEMD) simulations, after accounting for the adsorption on the pores. We show consistency between the approaches for quantifying transport in terms of permeabilities (Darcy flows) and transport diffusivities. We find that smooth slit carbon pore models, which are commonly employed in literature as surrogates for kerogen regions in shale, are an inadequate representation of ultra-confined natural pores. For slit pores, the flow patterns are characterized by a fully-mutualized plug-like flow and fast transport. However, by incorporating even a small amount of rugosity (roughness) to the solid walls, the diffusion coefficients decrease dramatically with surface roughness significantly affecting the characteristic transport and velocity profiles inside the pores. In all cases, it is seen that there are important cross-correlation effects, influencing the way components of the mixture flow together. Calculated self-diffusivities are orders of magnitude smaller than the observed transport diffusivities for liquid mixtures. This work has a direct impact on the understanding and modelling of unconventional hydrocarbon recovery and flow in organic shale rocks.

The thermal runaway of Lithium-ion batteries (LIBs) is a fire hazard. The Accelerating Rate Calorimetry (ARC) device is commonly used to investigate thermal runaway parameters of LIBs by assuming adiabatic conditions. However, this assumption ignores internal heat transfer within the cell and external heat transfer at the cell surface. In this work, we conducted ARC experiments using prismatic LiCoO2 cells of 50 mm in side to study the effect of heat transfer limitations. Results show that the external temperature difference between this cell surface and ARC walls varies between 0 and 1.5 ℃ before thermal runaway and increases from 10 to 130 ℃ while thermal runaway occurs. Ignoring external heat transfer causes the heat of reaction of the cell to be underestimated by 12%. To study the internal heat transfer, two models are developed and show that heat transfer causes an internal temperature difference that causes an error of kinetics estimation, and the error grows with cell size. Ignoring heat transfer leads to errors on the thermal runaway parameters quantified by ARC, and these errors could propagate to battery safety design and predictions. This study contributes to designing better ARC experiments and a better understanding of battery safety.

Borehole breakout initiation, progression, and stabilization are modeled using a semi-analytical method based on Melentiev’s graphical conformal mapping procedure, and Kolosov–Muskhelishvili complex stress potentials. The only input data required are the elastic moduli of the rock, the Coulomb strength parameters (cohesion and angle of internal friction), and the far-field stresses. The stresses around the borehole wall are computed, the region in which the rock has failed is then “removed”, creating a new borehole shape. This process is iterated until a shape is obtained for which the breakout will progress no further, and a stable state has been reached. This modeling shows that stresses around the flank of the breakout evolve so as to reduce the propensity for shear failure, which helps to explain why the breakout width remains relatively constant throughout the process, even as the breakout region deepens radially. The failed area around the borehole becomes smaller and more localized, as the breakout tip sharpens and deepens. Using the Mogi–Coulomb failure criterion, a good match is obtained between the modeled breakout geometry and the geometry observed by Herrick and Haimson in laboratory experiments on an Alabama limestone. The new method leads to a correlation between breakout geometry, rock strength properties, and in situ stress. The paper ends with a critical discussion of the possibility of inferring the in situ stress state from observed breakout geometries.

The stabilisation of slopes with rows of discrete vertical piles is a commonly adopted method for both cuttings and embankment slopes. The majority of existing design procedures consider the pile only as an additional force or moment acting on the critical slip surface of the unstabilised slope. Based on simplified models, existing design methodologies effectively ignore any interaction of the pile with the evolution of the failure mechanism, while they do not consider important aspects of soil behaviour for slope stability relating to a strain-softening response. This paper presents a numerical investigation that challenges the above-mentioned simplifications, demonstrating the importance of the soil/pile interaction. Two-dimensional plane-strain hydro-mechanically coupled finite-element analyses were performed to simulate the excavation of a slope, considering materials with both a strain-softening and non-softening response. The impact of pile position and time of pile construction on the stability of a cutting were parametrically examined, comparing and contrasting the findings for the different material types. The results suggest that an oversimplification during design regarding the soil/pile interaction could entirely miss the critical failure mechanism.

The depletion of high-grade ore deposits, as well as the generation of large quantities of tailings by mining and metallurgical activities, necessitates an urgent search for not only more cost-effective, but also more eco-friendly methods of recovering minerals from low-grade deposits and secondary resources. Research in the bioflotation process appears to be an answer to this search, thanks to the contribution of the microbial world. This study constitutes the first systematic and the most comprehensive review on bioflotation. The bioflotation studies in the literature were examined in a certain chronological order and by classifying the reagents in terms of both their origin and their use in flotation. Aside from the benefits of bioreagents to the mining industry, the review attempted to reveal the issues that prevent the transition to industrial application. This review aims to raise awareness of future research opportunities for mining and biology researchers while also presenting current bioflotation studies.

This study investigated the important role of agitation in obtaining consistent and reproducible results when moving from preliminary qualitative screenings for protein crystallisation to quantitative batch crystallisation experiments. Lysozyme-thaumatin binary protein mixture was used as the model protein system in this study. Poor reproducibility between batches were observed for non-agitated crystallisation conditions even if the same sampling timing and frequency applied. With agitation, from 0 to 200 rpm investigated in this study, improved reproducibility of protein crystallisation was observed with increased agitation. Additionally, agitation also had impacts on supersaturation exhaustion rate, yield and crystal size. Moreover, in agitated batch crystallisation, it was found that target protein crystallisation process was decelerated in the presence of protein impurity. In conclusion, we emphasised the essential role of agitation in protein crystallisation experiments else misleading conclusions with inconsistency might be drawn from non-agitated systems.

Thermo-active structures are underground facilities that enable the exchange of thermal energy between the ground and the overlying buildings, thus providing renewable means of space heating and cooling. Although this technology is becoming increasingly popular, the behaviour of geotechnical structures under additional thermal loading is still not fully understood. This paper focuses on the use of underground tunnels as thermo-active structures and explains their behaviour through a series of finite-element analyses based on an existing case study of isothermal tunnels in London Clay. The bespoke finite-element code adopted – the Imperial College Finite Element Program (ICFEP) – is capable of simulating the fully coupled thermo-hydro-mechanical behaviour of porous materials. The complex coupled interactions between the tunnel and the surrounding soil are explored by comparing results from selected types of coupled and uncoupled simulations. It is demonstrated that: (a) the thermally induced deformation of the tunnel and the ground are more critical design aspects than the thermally induced forces in the tunnel lining, and (b) the modelling approach in terms of the type of analysis, as well as the assumed permeability of the tunnel lining, has a significant effect on the computed tunnel response and, hence, must be chosen carefully.

A probabilistic risk assessment framework was developed to mathematically represent the complex engineering phenomena of rock bursts and gas outbursts for a heterogeneous coal seam. An innovative object-based non-conditional simulation approach was used to distribute lithological heterogeneity present in the coal seam to respect their geological origin. The changing mining conditions during longwall top coal caving mining (LTCC) were extracted from a coupled numerical model to provide statistically sufficient data for probabilistic analysis. The complex interdependencies among abutment stress, pore pressure, the volume of total gas emission and incremental energy release rate, their stochastic variations and uncertainty were realistically implemented in the GoldSim software, and 100,000 equally likely scenarios were simulated using the Monte Carlo method to determine the probability of rock bursts and gas outbursts. The results obtained from the analysis incorporate the variability in mechanical, elastic and reservoir properties of coal due to lithological heterogeneity and result in the probability of the occurrence of rock bursts, coal and gas outbursts, and safe mining conditions. The framework realistically represents the complex mining environment, is resilient and results are reliable. The framework is generic and can be suitably modified to be used in different underground mining scenarios, overcoming the limitations of earlier empirical indices used.

Background The severe plastic deformation approach and its well-known cyclic extrusion compression (CEC) method have been established as a powerful tool for fabricating bulk ultrafine-grained metals and alloys with improved properties. Objective This study focused on the microstructure evolution, hardness behavior, and corrosion properties of the CEC-processed Al5052 up to four passes compared to the initial annealed state. Methods The initial and CEC-processed Al5052 samples at different pass numbers were examined experimentally by EBSD analyses, hardness measurements, and corrosion resistance. Results Substantial grain refinement was attained from ~23 μm for the annealed sample to ~0.8 μm in the four passes sample. In addition, the hardness values considerably increased up to 75.7% after four passes from the initial value of 80 HV. In addition, the increment of pass numbers led to a more uniform dispersion of hardness values. Furthermore, the production of more stable protective oxide layers on the UFG structure of the CEC-processed sample led to the improvement in electrochemical response with a corrosion rate reduction from 1.49 to 1.02 mpy, respectively, in the annealed and final pass CEC-processed samples. In fact, the annealed sample manifested more large-sized and deeper pits than the CECed samples due to the increment of potential values and electrochemical attack of chlorine ions that finally deteriorates the corrosion performance. Conclusions CEC is an efficient method to improve the mechanical properties of materials due to substantial microstructural changes along with enhancement of electrochemical behavior because of the presence of small-sized and shallow pits.

Despite the large quantity of works dedicated to the analysis and modelling of deposition in single-phase flows, very few models have been proposed for deposition of solids in two-phase pipe flows of gas and liquid. A comprehensive mechanistic model for transient, multiphase pipe flow with phase change is proposed, which takes into account effects of deposition by mass diffusion, ageing, and shearing of the deposit layer. Validation is performed with an exhaustive database of experimental data from the literature, for steady and transient flows without deposition, and deposit thickness measurements for single-phase, slug and stratified flows. Most of the predictions are within a 20% error band from the experimental data, with slightly worse performance in the case of deposition in slug flows. A surrogate model is also developed based on active-learning sampling of the simulator results, demonstrating a technique that could be used for optimization or design of engineering devices.

Ultrasonic treatment is effective in deagglomerating and dispersing nanoparticles in various liquids. However, the exact deagglomeration mechanisms vary for different nanoparticle clusters, owing to different particle geometries and inter-particle adhesion forces. Here, the deagglomeration mechanisms and the influence of sonotrode amplitude during ultrasonication of multiwall carbon nanotubes in de-ionized water were studied by a combination of high-speed imaging and numerical modeling. Particle image velocimetry was applied to images with a higher field of view to calculate the average streaming speeds distribution. These data allowed direct comparison with modeling results. For images captured at higher frame rates and magnification, different patterns of deagglomeration were identified and categorized based on different stages of cavitation zone development and for regions inside or outside the cavitation zone. The results obtained and discussed in this paper can also be relevant to a wide range of carbonaceous and other high aspect ratio nanomaterials.

In unresolved flow CFD-DEM simulations, the porosity values for each CFD cell are determined using a coarse-graining algorithm. While this approach enables coupled simulations of representative numbers of particles, the influence of the porosity local to the particles on the fluid-particle interaction force is not captured. This contribution considers a two-grid coarse-graining method that determines a local porosity for each particle using a radical Voronoi tessellation of the system. A relatively fine, regular point cloud is used to map these local porosity data to the CFD cells. The method is evaluated using two different cases considering both disperse and tightly packed particles. The data show that the method conserves porosity data, is reasonably grid-independent and can generate a relatively smooth porosity field. The new method can more accurately predict the fluid-particle interactive force for polydisperse particle system than alternative methods that have been implemented in unresolved CFD-DEM codes., 22 pages, 21 figures. Article published in Powder Technology (see https://doi.org/10.1016/j.powtec.2021.02.025)

Installation of granular columns is a cost-effective and versatile in situ technique to improve the shear strength, settlement, and drainage behaviour of weak soils. It involves backfilling vertical boreholes in the ground with granular materials stiffer than the native soil, such as stone or compacted sand. However, the massive use and overexploitation of sand and natural aggregates have depleted their reserves in recent decades, causing damage to the environment, creating sand shortages and skyrocketing their price. Hence, it is essential to develop a sustainable alternative to natural aggregates to construct granular columns. The ever-increasing stockpiles of waste glass could be a potential replacement for natural sand in several geotechnical construction applications, noting that both materials have a similar chemical composition. Using crushed waste glass (CWG) as an alternative to traditional natural and manufactured (quarried) sands in granular columns could offer a multi75 pronged benefit by recycling non-biodegradable waste (glass) and by conserving a depleting natural resource (sand). Using a large direct shear (LDS) machine, this study investigated the shear strength behaviour of kaolin (to represent a typical weak soil) reinforced with a central granular column. Three different materials were separately used to backfill the column, including natural sand (NS), manufactured sand (MS) and CWG. The results revealed that the geocomposites containing the CWG column have the highest peak friction angle and relatively greater shear strength under high normal stresses, favouring the potential use of CWG as a green alternative to traditional sands in backfilling granular columns, ultimately supporting resource conservation, waste recycling and the paradigm shift towards a circular economy.

The complexity of advanced constitutive models often dictates that their capabilities are only demonstrated in the context of model testing under controlled conditions. In the case of earthquake engineering and liquefaction in particular, this restriction is magnified by the difficulties in measuring field behaviour under seismic loading. In this paper, the well-documented case of the Canterbury earthquake sequence in New Zealand, for which extensive field and laboratory data are available, is utilised to demonstrate the accuracy of a bounding surface plasticity model in fully coupled finite-element analyses. A strong motion station with manifestation of liquefaction and the second highest peak vertical ground acceleration during the 22 February 2011 Mw 6·2 seismic event is modelled. An empirical assessment predicted no liquefaction for this station, making this an interesting case for rigorous numerical modelling. The calibration of the model aims at capturing both the laboratory tests and the field measurements in a consistent manner. The characterisation of the ground conditions is presented, while, to specify the bedrock motion, the records of two stations without liquefaction are de-convolved and scaled to account for wave attenuation with distance. The numerical predictions are compared to both the horizontal and vertical acceleration records and other field observations, showing a remarkable agreement, also demonstrating that the high vertical accelerations can be attributed to compressional resonance. The results provide further insights into the underperformance of the simplified procedure.

Knowledge regarding microseismic characteristics associated with longwall coal mining is crucial in evaluating the potential for underground mining hazards. Although microseismicity is induced by mining activities, it still remains uncertain as to what extent mining activities influence the spatial, temporal, and magnitude characteristics of microseismicity. To establish a thorough understanding of the relationship between microseismic characteristics and mining activities, a 27-month long microseismic monitoring campaign was conducted around a highly stressed coal zone and eight producing longwall panels at Coal Mine Velenje in Slovenia. Each microseismic event was classified to be associated with the producing longwall panel that triggered it, and the microseismic response to multi-panel longwall top coal caving face advance was analysed. Monitoring data have shown that locations of microseismic events coincided with stress concentrated regions. It was established that both seismic count and energy-intensive regions associated with coal mining in different panels are spatially connected, but they do not fully overlap with mined-out or stress concentrated areas. In addition, microseismic event counts frequency was found to be well correlated with mining intensity, while seismic energy magnitude and spatial distribution are poorly correlated with the same. Therefore, microseismic characteristics could not be explained solely by the mining-induced stress transfer and mining intensity, but are believed to be dominated by pre-existing natural fractures throughout the coal seam. Analyses of these observations helped the development of a conceptual seismic-generation model, which provides new insights into the causes of microseismicity in coal mining.

Determination of the explosion severity parameters of biomass is crucial for the safety management and dust explosion risk assessment of biomass-processing industries. These are commonly determined following experimental tests in the 20L sphere according to the international standards. Recently, CFD simulations have emerged as a reliable alternative to predict the explosion behavior with good accuracy and reduced labor and capital. In this work, numerical simulations of biomass dust explosions are conducted with the open-source CFD code OpenFOAM. The multi-phase (gas-solid) flow is treated in an Eulerian-Lagrangian framework, using a two-way coupling regime and considering the reactions of biomass conversion (moisture evaporation, devolatilization, and char oxidation), the combustion of volatile gases, and convective and radiative heat transfer. The model is validated with pressure-time and concentration-dependent experimental measurements of two biomass samples. Results suggest that the characteristics of the cold-flow (ı.e., turbulence levels, actual dust concentration, spatial distribution of the dust cloud, and turbophoresis effect) govern the course of the explosion process, and depend strongly on particle size, dust concentration, and ignition delay time effects. These findings may be relevant in the design of better dust explosion testing devices and to the reexamination of the guidelines for the operation of the experiment. Finally, a thorough discussion on the explosion pressures, degree of biomass conversion, flame temperature, flame propagation patterns, and the dust agglomeration effect is presented.

Recent advances in machine learning, coupled with low-cost computation, availability of cheap streaming sensors, data storage and cloud technologies, has led to widespread multi-disciplinary research activity with significant interest and investment from commercial stakeholders. Mechanistic models, based on physical equations, and purely data-driven statistical approaches represent two ends of the modelling spectrum. New hybrid, data-centric engineering approaches, leveraging the best of both worlds and integrating both simulations and data, are emerging as a powerful tool with a transformative impact on the physical disciplines. We review the key research trends and application scenarios in the emerging field of integrating simulations, machine learning, and statistics. We highlight the opportunities that such an integrated vision can unlock and outline the key challenges holding back its realisation. We also discuss the bottlenecks in the translational aspects of the field and the long-term upskilling requirements of the existing workforce and future university graduates., 20 pages, 2 figures

Microstructured membrane reactors present a promising approach to master the productivity and safety challenges during the direct synthesis of hydrogen peroxide. However, various mass transport processes occur in this complex system. In order to gain a deeper understanding of these processes, the saturation and desaturation behaviour of the liquid reaction medium with the gaseous reactants is investigated experimentally to examine possible cross-contamination. Moreover, the employed PDMS membrane’s permeances to hydrogen and oxygen are researched at different pressures, by using a variable-pressure/constant-volume setup for the behaviour at ambient pressure and a constant-pressure/variable-volume setup for the behaviour at elevated pressures. A mathematical model in MATLAB is applied to simulate the results. It is shown that a certain desaturation of the gasses through the membrane occurs, and the results are underlined by the modelled ones using a solution-diffusion model in MATLAB. Thus a constant flushing of the gas channels of the reactor is required for safety reasons. Moreover, the measured permeance values indicate that the species transport is mainly limited by the diffusion in the liquid phase and not the membrane resistance.

Understanding fluid flow in granular materials is essential for many engineering applications, including petroleum recovery, groundwater movement and embankment stability. This study investigates the influence of particle angularity on permeability and fluid-particle interaction forces. A random shape generator based on spherical harmonics is used to create irregular-shaped particles with different levels of angularity. Granular packings of uniformly sized (monodisperse) particles are then constructed with the discrete element method (DEM), and pore-scale computational fluid dynamics (CFD) simulations are used to determine the flow fields and the resulted fluid-particle interaction. The more angular particle assemblies thus generated are less permeable, and their fluid-particle interaction forces are higher. However, angularity has limited influence on flow rate distribution and flow tortuosity. The influence of angularity is localized. An increase in angularity generates a larger variance of the pressure distribution on the particle surfaces, thus increasing the pressure component of the fluid-particle interaction force.

The local flow field and seepage induced drag obtained from Pore Network Models (PNM) is compared to Immersed Boundary Method (IBM) simulations, for a range of linear graded and bimodal samples. PNM were generated using a weighted Delaunay Tessellation (DT), along with the Modified Delaunay Tessellation (MDT) which considers the merging of tetrahedral Delaunay cells. The local pressure field was very accurately captured in all linear graded and bimodal samples. Local flux (flow rate) exhibited more scatter, but the PNM based on the MDT clearly provided a better correlation with the IBM. There was close similarity in the network shortest paths obtained from PNM and IBM, indicating that the PNM captures dominant flow channels. Further, by overlaying the PNM on a streamline profile, it was demonstrated that local pressure drops coincided with the pore constrictions. A rigorous validation was undertaken for the drag force calculated from the PNM by comparing with analytical solutions for ordered array of spheres. This method was subsequently applied to all linear graded and bimodal samples, and the calculated force was compared with the IBM data. Linear graded samples were able to calculate the force with reasonable accuracy, while the bimodal sample exhibited slightly more scatter., Comment: 37 pages, 28 figures. Article published in Computers and Geotechnics (see https://doi.org/10.1016/j.compgeo.2019.02.007)

The effects of grain size, source density, and misorientations on the dislocation configurational energy area density are investigated using two-dimensional discrete dislocation plasticity. Grain boundaries are modeled as impenetrable to dislocations. The considered grain size ranges from $$ 0.4\;\upmu{\text{m}}^{2} $$ to $$ 8.0\;\upmu{\text{m}}^{2} $$ . The configurational energy area density displays a strong size dependence, similar to the stress response. Two sets of materials are considered, with low and high source/obstacle density. The high-source-density specimens exhibit negative configurational energy, implying that the dislocation structure is more stable than for isolated dislocations . The contribution of misorientation to the configurational energy density is analyzed using specimens with a single orientation or a checkerboard arrangement. The configurational energy density is found not only to depend on the dislocation spacing but also to be related to the local stress states. Low source densities lead to higher (positive) configurational energy densities.

Al8Mn5 particles form as primary solidification phases in Mg-Al-based alloys and are important for ensuring adequate corrosion resistance. However, excessive Al8Mn5 formation above the α-Mg liquidus temperature can lead to sludge formation, and the clustering of Al8Mn5 particles on oxide films can generate deleterious casting defects. Here, we use analytical SEM and real-time synchrotron x-ray radiography to study Al8Mn5 particle settling, the formation of a sludge layer, and the mechanism of Al8Mn5 clustering on oxides in AZ91 containing two Fe levels. It is shown that settling Al8Mn5 can become trapped in entrained oxide and that new Al8Mn5 particles also seem to nucleate on oxide films. On cooling, these Al8Mn5 particles continue to grow, creating large Al8Mn5 clusters.

Experimental data have demonstrated that a strong relationship exists between the state parameter and the peak strength and dilatancy characteristics of sands. This paper proposes a way of reproducing this behaviour using a modified Mohr-Coulomb failure criterion, which retains its simplicity while improving substantially its modelling capabilities. The formulated constitutive model is calibrated for Nevada sand following a well-defined procedure and used in the prediction of four centrifuge tests investigating the behaviour of axially loaded footings. It is shown that the proposed model reproduces well both the element tests and the more complex footing problems, demonstrating its usefulness for engineering practice. Moreover, a simplified version which does not require the definition of the Critical State Line is proposed for situations when this aspect of soil behaviour cannot be determined with confidence. It is shown that such simplification results in only slightly less accurate predictions than the full version of the model, while simulating aspects of soil response that cannot be reproduced using constant values for strength and dilatancy parameters.

We combine reduced order modelling and system identification to reconstruct the temporal evolution of large scale vortical structures behind the blades of a Rushton impeller. We performed Direct Numerical Simulations at Reynolds number 600 and employed proper orthogonal decomposition (POD) to extract the dominant modes and their temporal coefficients. We then applied the identification algorithm, N4SID, to construct an estimator that captures the relation between the velocity signals at sensor points (input) and the POD coefficients (output). We show that the first pair of modes can be very well reconstructed using the velocity time signal from even a single sensor point. A larger number of points improves accuracy and robustness, and also leads to better reconstruction for the second pair of POD modes. Application of the estimator derived at Re=600 to the flows at Re=500 and 700, shows that it is robust with respect to changes in operating conditions.

The grain boundary network of WC in WC-Co is important, as cracks often travel intergranularly. This motivates the present work, where we experimentally measure the fracture energy of Σ2 twist grain boundaries between WC crystals using a double cantilever beam opened with a wedge under displacement control in a WC-10wt%Co sample. The fracture energy of this boundary type was compared with cleaving {$$10\overline{1}0$$ 10 1 ¯ 0 } prismatic planes in a WC single crystal. Fracture energies of 7.04 ± 0.36 Jm−2 and 3.57 ± 0.28 Jm−2 were measured for {$$10\overline{1}0$$ 10 1 ¯ 0 } plane and Σ2 twist boundaries, respectively.

Modelling geothermal reservoirs is challenging due to the large domain and wide range of length- and time-scales of interest. Attempting to represent all scales using a fixed computational mesh can be very computationally expensive. Application of dynamic mesh optimisation in other fields of computational fluid dynamics has revolutionised the accuracy and cost of numerical simulations. Here we present a new approach for modelling geothermal reservoirs based on unstructured meshes with dynamic mesh optimisation. The resolution of the mesh varies during a simulation, to minimize an error metric for solution fields of interest such as temperature and pressure. Efficient application of dynamic mesh optimisation in complex subsurface reservoirs requires a new approach to represent geologic heterogeneity and we use parametric spline surfaces to represent key geological features such as faults and lithology boundaries. The resulting 3D surface-based models are mesh free; a mesh is created only when required for numerical computations. Dynamic mesh optimisation preserves the surfaces and hence geologic heterogeneity. The governing equations are discretised using a double control volume finite element method that ensures heat and mass are conserved and provides robust solutions on distorted meshes. We apply the new method to a series of test cases that model sedimentary geothermal reservoirs. We demonstrate that dynamic mesh optimisation yields significant performance gains, reducing run times by up to 8 times whilst capturing flow and heat transport with the same accuracy as fixed meshes.

The production of 1,3-propanediol (1,3-PD) from glycerol by Klebsiella pneumoniae is limited by synthesis of numerous byproducts. Among them, the accumulation of acetate has the largest negative impact on the fermentation performance. To address the acetate overflow caused by knocking out lactate dehydrogenase, alcohol dehydrogenase and succinate dehydrogenase, several metabolic engineering manipulations were conducted. First, acetate was reduced through enhancing the acetate assimilation pathway by overexpressing heterologous acetyl-CoA synthetase. Then, the polyhydroxybutyrate (PHB) synthesis pathway was introduced to further reprogram the intracellular carbon metabolism. As a result, the best performed strain Kpr-6 produced up to 91.2 g/L extracellular 1,3-PD and 2.56 g/L intracellular PHB which can be easily separated from each other, while the acetate was dramatically reduced. The metabolic engineering strategies developed in this study would be helpful for constructing the microbial cell factory for other similar bio-based chemical production.

The SAFT‐ɣ Mie group‐contribution equation of state is used to represent the fluid‐phase behaviour of aqueous solutions of a variety of linear, branched, and cyclic amines. New group interactions are developed in order to model the mixtures of interest, including the like and unlike interactions between alkyl primary, secondary, and tertiary amine groups (NH2, NH, N), cyclic secondary and tertiary amine groups (cNH, cN), and cyclohexylamine groups (cCHNH, cCHN) with water (H2O). The group‐interaction parameters are estimated from appropriate experimental thermodynamic data for pure amines and selected mixtures. By taking advantage of the group‐contribution nature of the method, one can describe the fluid‐phase behaviour of mixtures of molecules comprising those groups over broad ranges of temperature, pressure, and composition. A number of aqueous solutions of amines are studied including linear, branched aliphatic, and cyclic amines. Liquid‐liquid equilibria (LLE) bounded by lower critical solution temperatures (LCSTs) have been reported experimentally and are reproduced here with SAFT‐ɣ Mie approach. The main feature of the approach is the ability not only to represent accurately the experimental data employed in the parameter estimation, but also to predict the vapour‐liquid, liquid‐liquid, and vapor‐liquid‐liquid equilibria, and LCSTs with the same set of parameters. Pure compound and binary phase diagrams of diverse types of amines and their aqueous solutions are assessed in order to demonstrate the main features of the thermodynamic and fluid‐phase behaviour.

The intermetallic Cu6Sn5 is ubiquitous in electronic interconnects where research has focused on controlling the size and distribution of this phase for improved performance. Cu6Sn5 also finds application as an anode material for advanced lithium-ion batteries. Cu6Sn5 anodes can be fabricated via an in-situ growth method involving the reaction between molten Sn and the Cu current collector. This manufacturing route offers some advantages over traditional anode fabrication however the process is slow, limiting its practical application. In this work we show the addition of 6 wt% Ni to the Cu current collector greatly accelerates the growth of (Cu,Ni)6Sn5 in Cu-xNi/Sn solid-melt couples, leading to a growth rate of up to 50x faster, reducing the processing time above 200 °C to less than 10 min. This research studies the dynamics of the formation of (Cu,Ni)6Sn5 between Cu-xNi alloys and liquid Sn through real-time observation using synchrotron X-ray imaging. The (Cu,Ni)6Sn5 growth dynamics are characterised, and the growth kinetics are analysed. Subsequently, the mechanism of the accelerated growth is investigated with electron backscatter diffraction and transmission electron microscopy. The results show the accelerated growth is due to the formation of η-(Cu,Ni)6Sn5 grains with two distinct Ni concentration ranges, leading to finer grains and spalling, which in turn facilitates the diffusion of Sn, enhancing the η-(Cu,Ni)6Sn5 formation kinetics.

The characteristics of planar defects (no loss of material volume) that arise during industrial plant operation are difficult to predict in detail, yet these can affect the performance of non-destructive testing (NDT) used to manage plant structural integrity. Inspection modelling is increasingly used to design and assess ultrasonic inspections of such plant items. While modelling of smooth planar defects is relatively mature and validated, issues have remained in the treatment of rough planar defect species. The qualification of ultrasonic inspections for such defects is presently very conservative, owing to the uncertainty of the amplitudes of rough surface reflections. Pragmatic solutions include the addition of large sensitivity thresholds and more frequent inspection intervals, which require more plant downtime. In this article, an alternative approach has been developed by the authors to predict the expected surface reflection from a rough defect using a theoretical statistical model. Given only the frequency, angle of incidence and two statistical parameter values used to characterise the defects, the expected reflection amplitude is obtained rapidly for any scattering angle and size of defect, for both compression and shear waves. The method is applicable for inspections of isotropic media that feature surface reflections such as pulse-echo or pitch-catch, rather than for tip signal-dependent techniques such as time-of-flight diffraction. The potential impact for inspection qualification is significant, with the new model predicting increases of up to 20 dB in signal amplitude in comparison with models presently used in industry. All mode conversions are included and rigorous validations using numerical and experimental methods have been performed. The model has been instrumental in obtaining new statistically significant results related to the effect of tilt; the expected pulse-echo backscattered amplitude for very rough planar defects is independent of tilt angle, with convergence obtained for a range of frequencies.

This study presents a three-dimensional numerical analysis of multiple fracture growth leading to spalling around nuclear waste deposition boreholes. Mechanical spalling due to stress amplification after drilling is simulated using a finite element-based fracture growth simulator. Fractures initiate in tension based on a damage criterion and grow by evaluating stress intensity factors at each fracture tip. Tip propagation is multi-modal, resulting in final fracture patterns that are representative of both tensile and shear failure. Their geometries are represented by smooth parametric surfaces, which evolve during growth using lofting. The corresponding surface and volumetric meshes are updated at every growth step to accommodate the evolving fracture geometries. The numerical model is validated by comparing simulated fracture patterns against those observed in the AECL Underground Rock Laboratory Mine-By Experiment. It is subsequently calibrated to simulate fracture initiation and growth around boreholes drilled in the Forsmark granodiorite, subjected to a far-field anisotropic triaxial stress that corresponds to the in situ stress model from the Swedish Forsmark site. The deposition tunnel is implicitly simulated by attaching the deposition borehole to a free domain boundary. Several geomechanical cases are investigated, in which fracture growth is numerically evaluated as a function of in situ stress state, tunnel orientation, borehole geometry, total number of boreholes and borehole spacing. Numerical results show that spalling occurs in all cases, given the underground conditions at Forsmark, with borehole geometry, spacing and stresses affecting the extent of fracture nucleation and growth patterns. The uncertainty in underground stress conditions is evaluated through varying stress magnitudes and orientations relative to the tunnel floor. Whereas tunnel orientation influences the relative locations where fractures initiate with respect to the tunnel floor, fracture growth and its final extent is determined by the relative magnitudes of the in situ stresses. Higher stress differential causes higher spalling depths, but in all cases, failure extent is localised to the borehole vicinity, not exceeding one borehole radius. The cylindrical borehole is modified at the top to provide an access ramp for the spent fuel canisters and fracture growth around several deposition boreholes is simulated for borehole tops having cylindrical, conical, and wedge shapes. The enlargement of the borehole top induces higher stress concentrations at the borehole–tunnel junction, increasing the severity of spalling closer to the tunnel floor. Massive failure occurs when a multiple borehole model is considered and the inter-borehole distance is small enough that adjacent “spalled” areas interact. At Forsmark, through-going fractures are predicted to develop when the borehole spacing is less than 4 m. The effect of spalling on the structural integrity of the deposition boreholes is illustrated for each test case and quantified in terms of maximum spalling depth, spalling width and total fractured surface area.

The hardened tool steel AISI O1 has increased strength, hardness, and wear resistance, which affects the complexity of the machining process. AISI O1 has also been classified as difficult to cut material hence optimum cutting parameters are required for the sustainable machining of the alloy. In this work, the effect of feed peer tooth (fz), cutting speed (vc), cutting of depth (ap) on surface roughness (Ra, Rt), cutting force (Fx, Fy), cutting power (Pc), machining cost (Ci), and carbon dioxide (Ene) were investigated during the slot milling process of AISI O1 hardened steel. A regression analysis was carried out on the obtained experimental results and the induction of nonlinear mathematical equations of surface roughness, cutting force, cutting power, and machining cost with a high coefficient of determination (R2 = 90.62&ndash, 98.74%) were deduced. A sustainability assessment model is obtained for optimal and stable levels of design variables when slot milling AISI O1 tool steel. Stable indicators to ensure personal health and safety of operation, P1 values were set to &ldquo, 1&rdquo, at a cutting speed of 20 m/min or 43.3 m/min and &ldquo, 2&rdquo, at a cutting speed of 66.7 m/min or 90 m/min. It is revealed that for eco-benign machining of AISI O1, the optimum parameters of 0.01 mm/tooth, 20 m/min, and 0.1 mm should be adopted for feed rate, cutting speed, and depth of cut respectively.

An equation-of-state (EoS) scheme to correlate the solubility of solids in supercritical fluids is presented. The solute fugacity coefficient is obtained using the pure-solvent compressibility factor, and empirical solute-to-solvent parameter ratios of cohesion factors and covolumes. The proposed method is simpler than conventional EoS calculations since no iteration is required. We retain the link to classical cubic EoS and mixing rules and showcase the application employing both the Redlich-Kwong and Peng-Robinson EoS. The method uses two adjustable parameters, which are computed from experimental data for several binary systems and used to predict solubilities. The results have been favorably compared to those computed by other methods. The advantage of EoS-based models over empirical ones has been emphasized for cases where the solubilities are extrapolated beyond the range of experimental data. The proposal is advantageous for correlating solubility of thermolabile solids in supercritical fluids since no critical properties of the solute are required.

We report a systematic molecular simulation study of the behavior of Lennard‐Jones fluids inside nanopores of diverse shapes, focusing on the effect that the pore geometry and the local energetic environment have on the adsorption isotherms. Infinitely long pores with polygon (triangle, square, pentagon, hexagon, octagon, decagon and circle) cross sections are considered. Three different pore sizes commensurate with the molecular diameters along with three different values of fluid‐solid energy interactions are chosen to perform Grand Canonical Monte Carlo simulations at a subcritical temperature. Overall, the effect of nanoconfinement on the adsorption of fluids is seen to be a delicate balance between the geometric packing restrictions imposed by the hard cores of the molecules and the surfaces, the excess adsorption induced by the presence (or absence) of energetically favored “hot spots” and the overall ratio of surface/bulk fluid volume present in the pore.

The effects of applying a 0.2-T transverse magnetic field on a solidifying Ga-25 wt%In alloy have been investigated through a joint experimental and numerical study. The magnetic field introduced significant changes to both the microstructure and the dynamics of escaping high-concentration Ga plumes. Plume migration across the interface was quantified and correlated to simulations to demonstrate that thermoelectric magnetohydrodynamics (TEMHD) is the underlying mechanism. TEMHD introduced macrosegregation within the dendritic structure, leading to the formation of a stable “chimney” channel by increasing the solutal buoyancy in the flow direction. The resulting pressure difference across the solidification front introduced a secondary hydrodynamic phenomenon that subsequently caused solute plume migration.

Tunnelling and Underground Space Technology, 98, ISSN:0886-7798, ISSN:1878-4364

Ferromagnetic Ni2MnGa-based alloys play an important role in technological fields, such as smart actuators, magnetic refrigeration and robotics. The possibility of obtaining large non-contact deformation induced by an external perturbation is one of its key strengths for applications. However, the search for materials with low cost, practical fabrication procedures and large signal output under small perturbing fields still poses challenges. In the present study we demonstrate that by judicial choice of substitution on the Mn site, an abrupt magnetostructural transition from a paramagnetic austenite phase to a ferromagnetic martensite one can be tuned to close to room temperature achieving large and reproducible strains. The required magnetic field to induce the strain varies from small values, as low as 0.25 T for 297.4 K and 1.6% of strain, to 8 T for 305 K and 2.6% of strain. Our findings point to encouraging possibilities for application of shape memory alloys in relatively inexpensive, scalable polycrystalline materials., Comment: 26 pages and 7 figures

Agglomeration and subsequent curing are widely used as pre-treatment for ore prior to heap leaching as it both improve the permeability of the heap and brings leaching solution into close contact with the ore, initializing the leaching reactions. Despite its widespread use there have been limited studies into the processes occurring within the agglomerates over the curing process. In this study both destructive and non-destructive imaging techniques are used to assess both the physical and chemical changes occurring within the agglomerates as they cure. The SEM/EDX is one of the most popular imaging techniques for mineral samples. It can only be carried out once for a given sample due to its destructive preparation method but provides detailed mineralogical information. A complementary tool is X-ray Microtomography (XMT), which is non-destructive and can be used to image the same object multiple times over the course of the experiment. Its main limitation, though, is that the acquired images are of X-ray attenuation values and need to be independently assigned to different mineral classifications based on, for instance, the corresponding SEM images. Combining the ability of SEM/EDX measurements to identify different mineral phases with the 3D time resolved XMT measurements can thus produce superior results to those achievable using either of the modalities on their own. In this study, we propose a methodology for quantifying the formation and depletion of mineral components of agglomerates. These methodologies will be demonstrated in ores agglomerated using a combination of sulphuric acid and ferric sulphate as well as in samples in which sodium chloride is added to the agglomeration recipe. The curing process was tracked beyond the typical time scales used industrially, highlighting that the presence of chloride ions makes a substantial difference to the chemical and structural evolution of the sample. Over this curing process most of the observed leaching occurs during the first 20 days in the presence of NaCl, while there is virtually no metal dissolution for the standard samples without NaCl. During curing the solution does not leave the agglomerates other than via evaporation. Thus, reprecipitation of metal containing mineral species was observed, especially near the agglomerate surfaces. In the presence of NaCl precipitated Cu-S-O-Cl complexes were observed suggesting that the chloride ions in solution are playing a key role in the leaching process. After 65 days of curing, the samples were water washed in order to remove soluble species, extracting 50% of the original sulphides from the agglomerates containing sodium chloride, but only 20% from the other agglomerates.

Twinned crystal growth is studied in primary Al45Cr7 and Al13Fe4 intermetallic compounds (IMCs) to explore how different twin types and twin variants affect the growth morphology during solidification. In both IMCs, the number of twin variants increased as the cooling rate increased and, by ~ 5 K/s, both IMCs formed cyclic twins with combined icosahedral (Al45Cr7) or decagonal (Al13Fe4) pseudosymmetry. The growth morphology depended on which twin variants were present. When all twin domains shared a common direction that was a rod growth direction in single crystals, twinning did not prevent crystals from growing as rods. This was the case for both IMCs at slow cooling rate and Al13Fe4 at all cooling rates. Cyclic twinning of Al13Fe4 generated many re-entrant corners but resulted in only a modest reduction in rod aspect ratio. In contrast, when twin domains in Al45Cr7 had common directions along multiple pseudo-i(2) axes, crystal growth transitioned from rod-like to a near-equiaxed morphology.

This paper presents a unified approach through which the influence of the elastic and strength anisotropy on wellbore instability can be thoroughly examined. The stresses at the wellbore wall are first calculated using the Lekhnitskii-Amadei solution, which accounts for elastic anisotropy. Then, shear failure is treated by combining the Mogi-Coulomb criterion for intact rock, with the Jaeger plane of weakness concept. The developed model accounts for all three principal stresses in predicting the onset of shear failure. The results of the specific case investigated show that rock elastic anisotropy induce higher stress concentrations. The difference, compared with the stresses found using the isotropic elastic model, could reach as high as 25% for the highest degree of anisotropy that might be expected for rocks of practical interest. The strengthening effect of the intermediate stress, as reflected in the Mogi-Coulomb criterion, reduces the required mud weight density by approximately 1.0 pounds-per-gallon (ppg). Furthermore, it is demonstrated that the risk posed by bedding slippage, for a wellbore with an inclination between 15° and 50° from the vertical, is masked when an isotropic elastic stress model is used. In contrast, the fully anisotropic model shows that an extra mud weight of approximately 4.5 ppg would be required, in order to avoid bedding plane slippage for the case under investigation. Although these results apply for a particular choice of strength properties and elastic properties, they give an indication of the implications of fully accounting for anisotropy and the effect of the intermediate stress when doing borehole stability analysis.

This paper presents a novel approach for hydromechanical modelling of fractured rocks by linking a finite-discrete element solid model with a control volume-finite element fluid model based on an immersed-body approach. The adaptive meshing capability permits flow within/near fractures to be accurately captured by locally-refined mesh. The model is validated against analytical solutions for single-phase flow through a smooth/rough fracture and reported numerical solutions for multi-phase flow through intersecting fractures. Examples of modelling single- and multi-phase flows through fracture networks under in situ stresses are further presented, illustrating the important geomechanical effects on the hydrological behaviour of fractured porous media., Computers and Geotechnics, 103, ISSN:0266-352X, ISSN:1873-7633

The main constrain for effective gas drainage in coal mines is the low permeability nature of coal reservoirs. As coal mining activities are extending to deeper subsurface, the ever-increasing in situ stress conditions is anticipated to result in much lower permeability and more challenges for gas emission control in coal mines. In recent years, hydraulic slotting using high-pressure waterjet along underground gas drainage boreholes, as a general solution to stimulate low permeability coal seams, has become increasingly favourable. This paper presents a systematic investigation into the sensitivity of borehole slotting performance to a number of field and operational parameters. A wide range of geomechanical properties, in situ stress conditions, slot geometry and spacing of multiple slots were considered in a series of numerical simulations. The relations between these key parameters and the failure zone size/volume induced by slotting were quantified. The effect of different parameters in improving slotting performance has also been ranked, which provides theoretical base for mine operators to optimise slotting operations.

Stirred aerated tanks are a key unit operation in many industries, including froth flotation. Reliable and robust level control is of great importance in maintaining steady operation for successful implementation of higher level optimising control strategies, particularly when such tanks are arranged in series. When changes are made to the rate of aeration, there is a corresponding change in the pulp bubble size and gas holdup (the volume fraction of air in the tank), and consequently the pulp height. Stable operation of flotation tanks must, therefore, include the effect of air rate on pulp height in level control systems, especially if air rate is being actively controlled. In this paper, a model is developed from first principles to link the change in gas holdup with variation in air rate under dynamic conditions, accounting for the variability in gas holdup with height that results from differences in gas compressibility. This is validated experimentally. In order to test the model, experiments were carried out using a 70 L laboratory tank comprising water and reagent systems. For both simple and complex changes in air rate, the model showed good agreement with the experimental results when predicting the change in pulp height at steady state. Under dynamic conditions, the experimental system exhibited a slightly slower response than is predicted by the model; this is likely to be due to the well mixed assumption not being adequately met. This model provides a method to improve the operating stability of aerated tanks through better modelling of the dynamic pulp height changes that result from changes in air flowrate. In flotation tanks, this will enable greater control over froth height, which has been found to affect significantly mass pull, froth stability and flotation performance.

A new Petrov-Galerkin finite element method for two-dimensional (2D) highly advective flows in porous media, which removes numerical oscillations and retains its precision compared to the conventional Galerkin finite element method, is presented. A new continuous weighting function for quadratic elements is proposed. Moreover, a numerical scheme is developed to ensure the weighting factors are accurately determined for 2D non-uniform flows and 2D distorted elements. Finally, a series of numerical examples are performed to demonstrate the capability of the approach. Comparison against existing methods in the simulation of a benchmark problem further verifies the robustness of the proposed method.

Liberation is a key driver in all mineral separation processes as it limits the maximum possible grade for a given recovery. In flotation, this is further complicated by the fact that it is surface exposure of the floatable minerals that determines the ultimate performance. Liberation, grade and surface exposure are commonly quantified using Scanning Electron Microscopy coupled to Energy Dispersive X-ray spectroscopy (SEM/EDX) analysis of polished sections. The intrinsically 2D nature of this technique can result in significant sampling errors and stereological effects that can affect the quantification of the ore’s textural characteristics. X-ray microCT (XMT) is an imaging method that can non-invasively and non-destructively delineate ore fragments in 3D, thus providing an alternative method that eliminates the need for stereological corrections and readily provides surface exposure. A methodology and automated algorithm were developed for extracting this information from images of closely packed particles. By dividing these particles into classes based on both their surface exposure and grade, the extent to which there is preferential breakage of the particles can be assessed—an important consideration if sufficient surface liberation for good flotation performance is to be achieved at coarser particle sizes. Using low energy scanning simple 3D mineral maps can be obtained via XMT, allowing for the assessment of liberation and surface exposure for each mineral species. The methodology was tested on low grade porphyry copper ore as this is representative of the most commonly treated ore types for copper production.

We apply an improved potential flow model based on conformal mapping to study the sweep pattern of waterfloods in bounded reservoirs. Solutions for streamlines and flood advancement obtained with the new model are validated using an independent but more intricate numerical streamline simulation method. Subsequently, the use of the benchmarked model is demonstrated in a review of the flow patterns in the Quitman field, a tabular reservoir comprising an 18 ft thick payzone of Harris sand interfingering with shales of the Eagle Ford formation. The reservoir is bound by impervious faults modelled by the method of images in earlier studies of the 1970's. In the present study, Riemann's mapping theorem in combination with the Schottky-Klein prime function is applied to find complex potentials that describe the flow in the bounded reservoir. Such an approach can model waterflooding in marginal fields like the Quitman oil field more accurately than previous potential flow methods and can visualize the sweep pattern and compute time-of-flight contours in a simpler and faster fashion than numerical streamline simulators.

Owing to the repeatedly observed strong vertical ground motions and compressional damage of engineering structures in recent earthquakes, the multi-directional site response analysis is increasingly critical for the seismic design of important structures, such as nuclear power plants and high earth dams. However, the site response to the vertical component of the ground motion has not been the subject of detailed investigation in the literature. Therefore, in this paper, the vertical site response due to vertical ground motion is investigated by employing both analytical and numerical methods. First, a one-dimensional frequency domain analytical solution, which can be employed for vertical site response analysis in practice, is studied and compared against time domain finite-element (FE) analyses for the two extreme soil state conditions (i.e. undrained and drained conditions). The vertical site response is further investigated with hydro-mechanically (HM) coupled FE analysis, considering solid–fluid interaction. The parametric studies undertaken show that the predicted vertical site response is strongly affected by the parameters characterising the hydraulic phase, namely, soil permeability and soil state conditions, both in terms of frequency content and amplification. The subsequent corresponding quantitative investigation, of the frequency content and amplification function of the vertical site response, shows that depending on the soil permeability the response is dominated by the two types of compressional waves (fast and slow waves). Notably, the parametric studies identify a range of permeability that significantly affects dynamic soil properties in terms of P-wave velocities, damping ratios and vertical site response, and this range is relevant for geotechnical earthquake engineering applications. It is therefore recommended that coupled consolidation analysis is necessary to simulate this effect accurately at such permeability-dependent intermediate transient states between fully undrained and drained conditions. Finally, this work suggests a simple modification of standard total-stress site response analysis to account for vertical ground motion and solid–pore fluid interaction. In order to simulate the attenuation of the response due to solid–pore fluid interaction effects, it is suggested to employ additional HM viscous damping in total-stress analysis, further to the one used to account for hysteretic material damping. This additional viscous damping can be quantified based on the empirical curves proposed in the paper.

The development of pore and fracture networks at the nano-scale as a response to heating can reveal coupled physical relationships relevant to several energy applications. A combination of time-lapse 3D imaging and finite-element modelling was performed on two typical thermally immature shale samples, Kimmeridge Clay and Akrabou shale, to investigate thermal response at the nm-scale for the first time. Samples were imaged using Transmission X-ray Microscopy (TXM) with a voxel resolution of 34 nm at the I13–2 beamline at Diamond Light source, UK. Images were taken after heating to temperatures of 20 °C, 300 °C, 350 °C and 400 °C. The initiation of nano-pores within individual minerals and organic matter particles were observed and quantified alongside the evolution from nano-pores to micro-fractures. The major expansion of pore-volume occurred between 300 and 350 °C in both samples, with the pores elongating rapidly along the organic-rich bedding. The internal pressures induced by organic matter transformation influenced the development of microfractures. Mechanical properties and strain distributions within these two samples were modelled under a range of axial stresses using Finite-element modelling (FEM). The results show that the overall stiffness of the shale reduced during heating, despite organic matter becoming stiffer. The varied roles of ductile (e.g., clay minerals, organic matter) and brittle materials (e.g., calcite, pyrite) within the rock matrix are also modelled and discussed. The configurations of organic matter, mineral components, porosity and connectivity impact elastic deformation during shale pyrolysis. This work extends our understanding of dynamic coupled processes of microstructure and elastic deformation in shales to the nm-scale, which also has applications to other subsurface energy systems such as carbon sequestration, geothermal and nuclear waste disposal.