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One major limitation of phase-change materials (PCM) for thermal energy storage comes from their poor thermal conductivity hindering heat transfer process and power density. Nanocomposites PCMs, where highly conductive nanofillers are dispersed into PCM matrices, have been exploited in the past decades as novel latent heat storage materials with enhanced thermal conductivity. A computational model based on continuum simulations capable to link microscopic characteristics of nanofillers and the bulk PCM with the macroscopic effective thermal conductivity of the resulting nanocomposite is the aim of this work. After preliminary mean-field simulations investigating the impact of the nanofiller aspect ratio on the thermal conductivity of the nanocomposite, finite element simulations at reduced aspect ratios have been performed with corrected thermal conductivity values of the filler, to take into account the thermal interface resistances between fillers and matrix. Finally, the thermal conductivity at the actual aspect ratios has been extrapolated by the results obtained at reduced aspect ratios thus saving computational time and meshing efforts. This method has been validated through comparison against previous literature evidence and new experimental characterizations of nanocomposite PCMs.

We focus on gas sorption within metal-organic frameworks (MOFs) for energy applications and identify the minimal set of crystallographic descriptors underpinning the most important properties of MOFs for CO2 and H2O. A comprehensive comparison of several sequential learning algorithms for MOFs properties optimization is performed and the role played by those descriptors is clarified. In energy transformations, thermodynamic limits of important figures of merit crucially depend on equilibrium properties in a wide range of sorbate coverage values, which is often only partially accessible, hence possibly preventing the computation of desired objective functions. We propose a fast procedure for optimizing specific energy in a closed sorption energy storage system with only access to a single water Henry coefficient value and to the specific surface area. We are thus able to identify hypothetical candidate MOFs that are predicted to outperform state-of-the-art water-sorbent pairs for thermal energy storage applications.

Inadequate water supply, sanitation and hygiene in remote locations, developing countries, and disaster zones fuel the growing demand for efficient small-scale desalination technologies. The aim is to provide high-quality freshwater to water-stressed and disaster-stricken communities even in the absence of energy infrastructure. The major key drivers behind the development of these technologies are the low cost of materials, the flexibility of the technology, the sustainability of the freshwater production, and the long-term stability of the device performance. However, the main challenge is to achieve stable performance by either preventing or mitigating salt accumulation during the desalination process. We present a multistage passive solar distiller whose key-strength is an optimized geometry leading to enhanced water yield (as compared to similar state of the art technologies) and spontaneous salt rejection. A comprehensive theoretical study is conducted to explain the apparently paradoxical experimental effective transport exceeding classical diffusion by two orders of magnitude. In our study, the Marangoni effect is included at the water–air interface and it stems from spatial gradients of surface tension. Interestingly, theoretical and experimental results demonstrate that the device is able to reject overnight all the salt accumulated on each evaporator during daytime operation. Furthermore, under realistic conditions, a distillate flow rate of almost 2 L m−2 h−1 from seawater at less than one sun illumination has been experimentally observed. The reported mechanism of the enhanced salt rejection process may have tremendous implications in the desalination field as it paves the way to the design of a new generation of hydrophilic and porous materials for passive thermal desalination. We envision that such a technology can help provide cheap drinking water, in a robust way, during emergency conditions, while maintaining stable performance over a long time.

Generation of ultra high frequency acoustic waves in water is key to nano resolution sensing, acoustic imaging and theranostics. In this context water immersed carbon nanotubes (CNTs) may act as an ideal optoacoustic source, due to their nanometric radial dimensions, peculiar thermal properties and broad band optical absorption. The generation mechanism of acoustic waves in water, upon excitation of both a single-wall (SW) and a multi-wall (MW) CNT with laser pulses of temporal width ranging from 5 ns down to ps, is theoretically investigated via a multiscale approach. We show that, depending on the combination of CNT size and laser pulse duration, the CNT can act as a thermophone or a mechanophone. As a thermophone, the CNT acts as a nanoheater for the surrounding water, which, upon thermal expansion, launches the pressure wave. As a mechanophone, the CNT acts as a nanopiston, its thermal expansion directly triggering the pressure wave in water. Activation of the mechanophone effect is sought to trigger few nanometers wavelength sound waves in water, matching the CNT acoustic frequencies. This is at variance with respect to the commonly addressed case of water-immersed single metallic nano-objects excited with ns laser pulses, where only the thermophone effect significantly contributes. The present findings might be of impact in fields ranging from nanoscale non-destructive testing to water dynamics at the meso to nanoscale.

Couplings of forward osmosis (FO) with reverse osmosis (RO) or membrane distillation (MD) are investigated at the water-energy nexus. The treatment of low and hypersaline feed solutions was assessed, followed by discussion of the most effective hybrid scheme for different conditions. Two FO configurations are presented, suggesting the potential applicability of a versatile multi-stage approach for treating low-saline wastewater sources under co-current membrane module design. Subsequently, energy and exergy consumption of the post-treatment RO / MD were evaluated. Finally, the coupling of FO and RO or MD units is investigated, highlighting the dependence of the two hybrid systems upon the operating parameters in FO. While FO-RO coupling is the most efficient solution in terms of power and exergy consumption, it is narrowed by the choice of the salinity gradient in the draw solution. A 2 order of magnitude higher power consumption is required by the MD to drive back the draw solution in FO while treating low saline wastewater. When dealing with hypersaline solutions instead, the FO-MD becomes more competitive, mostly from the exergy standpoint, highlighting the ability to use low-grade heat. Overall, FO-MD is more versatile, showing a broader application range while potentially approaching zero liquid discharge.

Abstract A challenging topic in surface engineering is predicting the wetting properties of soft interfaces with different liquids. However, a robust computational protocol suitable for predicting wettability with molecular precision is still lacking. In this article, we propose a workflow based on molecular dynamics simulations to predict the wettability of polymer surfaces and test it against the experimental contact angle of several polar and nonpolar liquids, namely water, formamide, toluene, and hexane. The specific case study addressed here focuses on a poly(lactic-co-glycolic acid) (PLGA) flat surface, but the proposed experimental-modeling protocol may have broader fields of application. The structural properties of PLGA slabs have been modeled on the surface roughness determined with microscopy measurements, while the computed surface tensions and contact angles were validated against standardized characterization tests, reaching a discrepancy of less than 3% in the case of water. Overall, this work represents the initial step toward an integrated multiscale framework for predicting the wettability of more complex soft interfaces, which will eventually take into account the effect of surface topology at higher scales and synergically be employed with experimental characterization techniques. Impact statement Controlling the wettability of surfaces has important implications for energy (e.g., self-cleaning solar panels), mechanical (e.g., enhanced heat transfer), chemical (e.g., fluids separation), and biomedical (e.g., implants biocompatibility) industries. Wetting properties arise from a combination of chemical and physical features of surfaces, which are inherently intertwined and multiscale. Therefore, tailoring wettability to target functionalities is a time-intensive process, especially if relying on a trial-and-error approach only. This becomes even more challenging with soft materials, since their surface configuration depends on the solid-liquid interactions at the molecular level and could not be defined a priori. The improved accuracy of atomistic models allows detailing how the effective properties of materials arise from their nanoscale features. In this article, we propose and validate a new molecular dynamics protocol for assessing the wettability of soft interfaces with polar and nonpolar liquids. The prediction capabilities of simulations are augmented by a close comparison with microscopy and contact angle experiments. Since smooth copolymer surfaces are considered, here the effort mainly focuses on the effect of chemical features on wettability. In perspective, the proposed atomistic in silico approach could be coupled with computational models at higher scales to include the effect of surface microstructures, eventually easing the development of multi-scale surfaces with tunable wettability. Graphical abstract

Assessing the risks of nanomaterials/nanoparticles (NMs/NPs) under various environmental conditions requires a more systematic approach, including the comparison of effects across many NMs with identified different but related characters/descriptors. Hence, there is an urgent need to provide coherent (eco)toxicological datasets containing comprehensive toxicity information relating to a diverse spectra of NPs characters. These datasets are test benches for developing holistic methodologies with broader applicability. In the present study we assessed the effects of a custom design Fe-doped TiO

Assessing the risks of nanomaterials/nanoparticles (NMs/NPs) under various environmental conditions requires a more systematic approach, including the comparison of effects across many NMs with identified different but related characters/descriptors. Hence, there is an urgent need to provide coherent (eco)toxicological datasets containing comprehensive toxicity information relating to a diverse spectra of NPs characters. These datasets are test benches for developing holistic methodologies with broader applicability. In the present study we assessed the effects of a custom design Fe-doped TiO2 NPs library, using the soil invertebrate Enchytraeus crypticus (Oligochaeta), via a 5-day pulse via aqueous exposure followed by a 21-days recovery period in soil (survival, reproduction assessment). Obviously, when testing TiO2, realistic conditions should include UV exposure. The 11 Fe-TiO2 library contains NPs of size range between 5-27 nm with varying %Fe (enabling the photoactivation of TiO2 at energy wavelengths in the visible-light range). The NPs were each described by 122 descriptors, being a mixture of measured and atomistic model descriptors. The data were explored using single and univariate statistical methods, combined with machine learning and multiscale modelling techniques. An iterative pruning process was adopted for identifying automatically the most significant descriptors. TiO2 NPs toxicity decreased when combined with UV. Notably, the short-term water exposure induced lasting biological responses even after longer-term recovery in clean exposure. The correspondence with Fe-content correlated with the band-gap hence the reduction of UV oxidative stress. The inclusion of both measured and modelled materials data benefitted the explanation of the results, when combined with machine learning. This journal is

The anomalous behavior of confined water at the nanoscale has remarkable implications in a number of nanotechnological applications. In this work, we analyze the effect of water self-diffusion on the dynamic properties of a solvated gadolinium-based paramagnetic complex, typically used for contrast enhancement in magnetic resonance imaging. In particular, we examine the effect of silica-based nanostructures on water behavior in the proximity of the paramagnetic complex via atomistic simulations, and interpret the resulting tumbling dynamics in the light of the local solvent modification based on the Lipari–Szabo formalism and of the fractional Stokes–Einstein relation. It is found that the local water confinement induces an increased “stiffness” on the outer sphere of the paramagnetic complex, which eventually reduces its tumbling properties. These model predictions are found to explain well the relaxivity enhancement observed experimentally by confining paramagnetic complexes into porous nanoconstructs, and thus offer mechanistic guidelines to design improved contrast agents for imaging applications.

Carbon nanotubes/epoxy composites are increasingly employed in several industrial fields, because of the enhanced material properties provided by the nanofillers. In particular, the thermal conductivity of these nanocomposites is determined by heat transfer mechanisms occurring over multiple scales, thus causing a complex relation between effective response and microscopic characteristics of the material. Here, the thermal properties of epoxy composites reinforced by carbon nanotubes are investigated using atomistic simulations. For a better understanding of how the effective thermal conductivity arises from the characteristics of the composite at the nanoscale, the thermal properties of its constituents are studied separately according to different geometrical, physical and chemical characteristics. The thermal conductivity of carbon nanotubes and epoxy resin alone is first investigated by molecular dynamics; then, the Kapitza resistance at the nanotube–nanotube and nanotube–epoxy interfaces is studied as well. The effective thermal conductivity of the carbon nanotubes/epoxy composite is finally computed and the observed behavior interpreted on the basis of the properties of the nanofillers, matrix and interfaces alone. Results – verified against effective medium theory predictions – show that, for the considered configurations, the effective thermal conductivity of the nanocomposite increases with the nanotube length and volume fraction, with the curing degree of the epoxy and system temperature. In perspective, the presented approach could be employed to investigate other constitutive materials or properties of nanocomposites.

Polyethylene (PE) has emerged recently as a promising polymer for incorporation in wearable textiles owing to its high infrared transparency and tuneable visible opacity, which allows the human body to cool via thermal radiation, potentially saving energy on building refrigeration. Here, we show that single-material PE fabrics may offer a sustainable, high-performance alternative to conventional textiles, extending beyond radiative cooling. PE fabrics exhibit ultra-light weight, low material cost and recyclability. Industrial materials sustainability (Higg) index calculations predict a low environmental footprint for PE fabrics in the production phase. We engineered PE fibres, yarns and fabrics to achieve efficient water wicking and fast-drying performance which, combined with their excellent stain resistance, offer promise in reducing energy and water consumption as well as the environmental footprint of PE textiles in their use phase. Unlike previously explored nanoporous PE materials, the high-performance PE fabrics in this study are made from fibres melt spun and woven on standard equipment used by the textile industry worldwide and do not require any chemical coatings. We further demonstrate that these PE fibres can be dry coloured during fabrication, resulting in dramatic water savings without masking the PE molecular fingerprints scanned during the automated recycling process. The textile industry is one of the largest polluters. Here the authors show that polyethylene is a sustainable alternative textile with water wicking and fast-drying performance. The fabrication of polyethylene fabrics is compatible with standard equipment and could be dry-coloured, further reducing water consumption.

A sustainable supply of both freshwater and energy is key for modern societies. In this work, we investigate a synergistic way to address both these issues, producing freshwater while reducing greenhouse gas emissions due to electricity generation. To this, we propose a coupling between a photovoltaic (PV) device and an innovative desalination technique based on passive multi-stage membrane distillation. The passive distillation device is driven by low-temperature heat and does not need any mechanical or electrical devices to operate. The required heat is recovered from the back side of the PV device that, for the first time, mitigates the aesthetic and environmental impact thanks to an innovative surface texture. The aim is to demonstrate the feasibility to generate PV electricity from the sun and, simultaneously, freshwater from the waste heat. The solution is studied by numerical simulations and experiments at the same time, achieving a good accordance between these two approaches. The device is able to produce up to 2 L m − 2 h − 1 of freshwater under one sun irradiance. Furthermore, a relative photovoltaic efficiency gain of 4.5% is obtained, since the temperature of the PV module is reduced by 9 °C when coupled with the desalination technology. This work paves the way to compact installations made of such passive units, which may easily provide energy and safe water with low environmental and visual impact, especially in off-grid areas and emergency conditions.

Clean water scarcity plagues several hundred million people worldwide, representing a major global problem. Nearly half of the total population lacking access to safe and drinkable water lives in Africa. Nonetheless, the African continent has a remarkable yet untapped potential in terms of renewable energy production, which may serve to produce clean water from contaminated or salty resources and for water extraction and distribution. In this view, the analysis of possible scenarios relies on data-driven approaches due to the scale of the problem and the general lack of comprehensive, direct on-site experience. In this work, we aim to systematically review and map the renewable potentials against the freshwater shortage in Africa to gain insight on perspective possible policies and provide a readily usable and well-structured framework and database for further analyses. All reported datasets are critically discussed, organized in tables, and classified by a few metadata to facilitate their usability in further analyses. The accompanying discussion focuses on regions that, in the near future, are expected to significantly exploit their renewable energy potentials, and on the reasons at the basis of the local water shortage, including technological and distribution problems.

Water models with realistic physical-chemical properties are essential to study a variety of biomedical processes or engineering technologies involving molecules or nanomaterials. Atomistic models of water are constrained by the feasible computational capacity, but calibrated coarse-grained (CG) ones can go beyond these limits. Here, we compare three popular atomistic water models with their corresponding CG model built using finite-size particles such as ellipsoids. Differently from previous approaches, short-range interactions are accounted for with the generalized Gay-Berne potential, while electrostatic and long-range interactions are computed from virtual charges inside the ellipsoids. Such an approach leads to a quantitative agreement between the original atomistic models and their CG counterparts. Results show that a timestep of up to 10 fs can be achieved to integrate the equations of motion without significant degradation of the physical observables extracted from the computed trajectories, thus unlocking a significant acceleration of water-based mesoscopic simulations at a given accuracy.

The efficient dissipation of localized heat flux by convection is a key request in several engineering applications, especially electronic ones. The recent advancements in manufacturing processes are unlocking the design and industrialization of heat exchangers with unprecedented geometric characteristics and, thus, performance. In this work, laser etching manufacturing technique is employed to develop metal surfaces with designed microstructured surface patterns. Such precise control of the solid-air interface (artificial roughness) allows to manufacture metal heat sinks with enhanced thermal transmittance with respect to traditional flat surfaces. Here, the thermal performance of these laser-etched devices is experimentally assessed by means of a wind tunnel in a fully turbulent regime. At the highest Reynolds number tested in the experiments ( R e L &asymp, 16 , 500 ), elliptic scale-roughened surfaces show thermal transmittances improved by up to 81% with respect to heat sinks with flat surface. At similar testing conditions, cones patterns provide an enhancement in Nusselt number and thermal transmittance of up to 102% and 357%, respectively. The latter results are correlated with the main geometric and thermal fluid dynamics descriptors of the convective heat transfer process in order to achieve a predictive model of their performance. The experimental evidence shown in this work may encourage and guide a broader use of micro-patterned surfaces for enhancing convective heat transfer in heat exchangers.

We will discuss new metamaterials with tunable photon and phonon transport properties achieved by either sculpting the meso-scale structure of polymers or using polymers to sculpt the internal structure of nanoparticle arrays.

Improving the efficiency and sustainability of water treatment technologies is crucial to reduce energy consumption and environmental pollution. Solar-driven devices have the potential to supply off-grid areas with freshwater through a sustainable approach. Passive desalination driven by solar thermal energy has the additional advantage to require only inexpensive materials and easily maintainable components. The bottleneck to the widespread diffusion of such solar passive desalination technologies is their lower productivity with respect to active ones. A completely passive, multi-effect membrane distillation device with an efficient use of solar energy and thus a remarkable enhancement in distillate productivity has been recently proposed. The improved performance of this distillation device comes from the efficient exploitation of low-temperature thermal energy to drive multiple distillation processes. In this work, we analyze the proposed distillation technology by a more in-depth thermodynamic detail, considering a Second Law analysis. We then report a detailed exergy analysis, which allows to get insights on the production of irreversibilities in each component of the assembly. These calculations provide guidelines for the possible optimization of the device, since simple changes in the original configuration may easily yield up to a 46% increase in the Second Law efficiency.

Water pasteurization has the potential to overcome some of the drawbacks of more conventional disinfection techniques such as chlorination, ozonation and ultraviolet radiation treatment. However, the high throughput of community water systems requires energy-intensive processes, and renewable energy sources have the potential to improve the sustainability of water pasteurization plants. In case of water pasteurization by solar thermal treatment, the continuity of operation is limited by the intermittent availability of the solar irradiance. Here we show that this problem can be addressed by a proper design of the plant layout, which includes a thermal energy storage system and an auxiliary gas boiler. Based on a target pasteurization protocol validated by experiments, a complete lumped-component model of the plant is developed and used to determine the operating parameters and size of the components for a given delivery flow rate. Finally, we report an economic analysis of the proposed plant layout, which allows its optimization for different scenarios based on two design variables, namely the solar multiple and the duration of the thermal energy storage. Based on the analyzed cases, it is found that the proposed plant layouts may yield a unit cost of water treatment ranging from &asymp, 32 EUR-cents m&minus, 3 to &asymp, 25 EUR-cents m&minus, 3.

Net cooling flux and temperature difference shown in a static machine only driven by salty water solutions., Space cooling in buildings is anticipated to rise because of an increasing thermal comfort demand worldwide, and this calls for cost-effective and sustainable cooling technologies. We present a proof-of-concept multistage device, where a net cooling capacity and a temperature difference are demonstrated as long as two water solutions at disparate salinity are maintained. Each stage is made of two hydrophilic layers separated by a hydrophobic membrane. An imbalance in water activity in the two layers naturally causes a non-isothermal vapor flux across the membrane without requiring any mechanical ancillaries. One prototype of the device developed a specific cooling capacity of up to 170 W m−2 at a vanishing temperature difference, considering a 3.1 mol/kg calcium chloride solution. To provide perspective, if successfully up-scaled, this concept may help satisfy at least partially the cooling needs in hot, humid regions with naturally available salinity gradients.

In this work, we propose and investigate the use of double-walled carbon nanotubes (DWCNTs) as nanosized rockets. The nanotubes are immersed in water, and the propulsion of inner nanotube is achiev...

Thermal energy storage is a key technology to increase the global energy share of renewables - by matching energy availability and demand - and to improve the fuel economy of energy systems - by recovery and reutilization of waste heat. In particular, the negligible heat losses of sorption technologies during the storing period make them ideal for applications where long-term storage is required. Current technologies are typically based on the sorption of vapour sorbates on solid sorbents, requiring cumbersome reactors and components operating at below ambient pressure. In this work, we report the experimental characterization of working pairs made of various liquid sorbates (distilled water, ethanol and their mixture) and a 13X zeolite sorbent at ambient pressure. The sorbent hydration by liquid sorbates shows lower heat storage performance than vapour hydration; yet, it provides similar heat storage density to that obtainable by latent heat storage (40-50 kWh/m^3) at comparable costs, robustness and simplicity of the system, while gaining the long-term storage capabilities of sorption-based technologies. As a representative application example of long-term storage, we verify the feasibility of a sorption heat storage system with liquid sorbate, which could be used to improve the cold-start of stand-by generators driven by internal combustion engines. This example shows that liquid hydration may be adopted as a simple and low-cost alternative to more efficient - yet more expensive - techniques for long-term energy storage.

Hydrophobic zeolites are nanoporous materials that are attracting an increasing interest, especially for catalysis, desalination, energy storage and biomedical applications. Nevertheless, a more profound understanding and control of water infiltration in their nanopores is still desirable to rationally design zeolite-based materials with tailored properties. In this work, both atomistic simulations and previous experimental data are employed to investigate water infiltration in hydrophobic MFI zeolites with different concentration of hydrophilic defects. Results show that limited concentrations of defects (e.g. 1%) induce a change in the shape of infiltration isotherms (from type-V to type-I), which denotes a sharp passage from typical hydrophobic to hydrophilic behavior. A correlation parametrized on both energy and geometric characteristics of the zeolite (infiltration model) is then adopted to interpolate the infiltration isotherms data by means of a limited number of physically-meaningful parameters. Finally, the infiltration model is combined with the water-zeolite interaction energy computed by simulations to correlate the water intrusion mechanism with the atomistic details of the zeolite crystal, such as defects concentration, distribution and hydrophilicity. The suggested methodology may allow a faster (more than one order of magnitude) and more systematic preliminary computational screening of innovative zeolite-based materials for energy storage, desalination and biomedical purposes.

The decrease in the oil discoveries fuels the development of innovative and more efficient extraction processes. It has been demonstrated that Enhanced Oil Recovery (EOR, or tertiary recovery technique) offers prospects for producing 30 to 60% of the oil originally trapped in the reservoir. Interestingly, oil extraction is significantly enhanced by the injection of low salinity water into oilfields, which is known as one of the EOR techniques. Surface Reverse Osmosis (SRO) plants have been adopted to provide the large and continuous amount of low salinity water for this EOR technique, especially in offshore sites. In this article, we outline an original solution for producing low salinity water for offshore EOR processes, and we demonstrate its energy convenience. In fact, the installation of reverse osmosis plants under the sea level (Deep-Sea Reverse Osmosis, DSRO) is found to have significant potential energy savings (up to 50%) with respect to traditional SRO ones. This convenience mainly arises from the non-ideality of reverse osmosis membranes and hydraulic machines, and it is especially evident – from both energy and technological point of view – when the permeate is kept pressurized at the outlet of the reverse osmosis elements. In perspective, DSRO may be a good alternative to improve the sustainability of low salinity EOR.

Graphene nanoribbons (GNRs) can be added as fillers in polymer matrix composites for enhancing their thermo-mechanical properties. In the present study, we focus on the effect of chemical and geometrical characteristics of GNRs on the thermal conduction properties of composite materials. Configurations consisting of single and triple GNRs are here considered as representative building blocks of larger filler networks. In particular, GNRs with different length, relative orientation and number of cross-linkers are investigated. Based on results obtained by Reverse Non-equilibrium Molecular Dynamics simulations, we report correlations relating thermal conductivity and thermal boundary resistance of GNRs with their geometrical and chemical characteristics. These effects in turn affect the overall thermal transmittance of graphene based networks. In the broader context of effective medium theory, such results could be beneficial to predict the thermal transport properties of devices made of polymer matrix composites, which currently find application in energy, automotive, aerospace, electronics, sporting goods, and infrastructure industries.

Taking inspiration from the structure of diatom algae frustules and motivated by the need for new detecting strategies for emerging nanopollutants in water, we analyze the potential of nanoporous silica tablets as metering devices for the concentration of biomolecules or nanoparticles in water. The concept relies on the different diffusion behavior that water molecules exhibit in bulk and nanoconfined conditions, e.g., in nanopores. In this latter situation, the self-diffusion coefficient of water reduces according to the geometry and surface properties of the pore and to the concentration of suspended biomolecules or nanoparticles in the pore, as extensively demonstrated in a previous study. Thus, for a given pore-liquid system, the self-diffusivity of water in nanopores filled with biomolecules or nanoparticles provides an indirect measure of their concentration. Using molecular dynamics and previous results from the literature, we demonstrate the correlation between the self-diffusion coefficient of water in silica nanopores and the concentration of proteins or nanoparticles contained therein. Finally, we estimate the time required for the nanoparticles to fill the nanopores, in order to assess the practical feasibility of the overall nano-metering protocol. Results show that the proposed approach may represent an alternative method for assessing the concentration of some classes of nanopollutants or biomolecules in water.

Despite their promising thermo-physical properties for direct solar absorption, carbon-based nanocolloids present some drawbacks, among which the unpleasant property of being potentially cytotoxic and harmful to the environment. In this work, a sustainable, stable and inexpensive colloid based on coffee is synthesized and its photo-thermal properties investigated. The proposed colloid consists of distilled water, Arabica coffee, glycerol and copper sulphate, which provide enhanced properties along with biocompatibility. The photo-thermal performance of the proposed fluid for direct solar absorption is analysed for different dilutions and compared with that of a traditional flat-plate collector. Tailor-made collectors, opportunely designed and realized via 3D-printing technique, were used for the experimental tests. The results obtained in field conditions, in good agreement with two different proposed models, show similar performance of the volumetric absorption using the proposed coffee-based colloids as compared to the classical systems based on a highly-absorbing surface. These results may encourage further investigations on simple, biocompatible and inexpensive colloids for direct solar absorption.

Atomistic simulations have progressively attracted attention in the study of physical-chemical properties of innovative nanomaterials. GROMACS and LAMMPS are currently the most widespread open-source software for molecular dynamics simulations thanks to their good flexibility, numerous functionalities and responsive community support. Nevertheless, the very different formats adopted for input and output files are limiting the possibility to transfer GROMACS simulations to LAMMPS. In this article, we present GRO2LAM, a modular and open-source Python 2.7 code for rapidly translating input files and parameters from GROMACS to LAMMPS format. The robustness of the tool has been assessed by comparing the simulation results obtained by GROMACS and LAMMPS, after the format conversion by GRO2LAM. Specifically, three nanoscale configurations of interest in both engineering and biomedical fields are studied, namely a carbon nanotube, an iron oxide nanoparticle, and a protein immersed in water. In perspective, GRO2LAM may be the first step to achieve a full interoperability between molecular dynamics software. This would allow to easily exploit their complementary potentialities and post-processing functionalities. Moreover, GRO2LAM could facilitate the cross-check of simulation results, guaranteeing the reproducibility of molecular dynamics models and testing their robustness. Graphical Abstract GRO2LAM, a modular and open-source Python code for rapidly translating input files and parameters from GROMACS to LAMMPS format.

SAPO-34 – a silicoaluminophosphate microporous material – has recently attracted a great attention in the field of sorption thermal storage, since it is characterized by good water adsorption behavior (i.e. type V adsorption isotherms) and low regeneration temperature (i.e. 80 °C, for instance available by standard solar thermal energy collectors). However, the nanoscale mechanisms of water transport and adsorption in the microporous framework of SAPO-34 cannot be fully unveiled by experiments alone. In this work, water adsorption onto SAPO-34 is for the first time studied by means of an atomistic model built upon experimental evidence. First, Monte Carlo simulations are employed to set up a convenient atomistic model of water/SAPO-34 interactions, and numerical adsorption isotherms are validated against experimental measures. Second, the validated model is used to study the water diffusion through SAPO-34 by molecular dynamics simulations, and to visualize preferential adsorption sites with atomistic detail. Such atomistic model validated against experiments may ease the investigation and in silico discovery of silicoaluminophosphates for thermal storage applications with tailored adsorption characteristics.

In recent years, various online tools and databases have been developed to assess the potential energy output of photovoltaic (PV) installations in different geographical areas. However, these tools generally provide a spatial resolution of a few kilometers and, for a systematic analysis at large scale, they require continuous querying of their online databases. In this article, we present a methodology for fast estimation of the yearly sum of global solar irradiation and PV energy yield over large-scale territories. The proposed method relies on a multiple-regression model including only well-known geodata, such as latitude, altitude above sea level and average ambient temperature. Therefore, it is particularly suitable for a fast, preliminary, offline estimation of solar PV output and to analyze possible investments in new installations. Application of the method to a random set of 80 geographical locations throughout Europe and Africa yields a mean absolute percent error of 4.4% for the estimate of solar irradiation (13.6% maximum percent error) and of 4.3% for the prediction of photovoltaic electricity production (14.8% maximum percent error for free-standing installations; 15.4% for building-integrated ones), which are consistent with the general accuracy provided by the reference tools for this application. Besides photovoltaic potentials, the proposed method could also find application in a wider range of installation assessments, such as in solar thermal energy or desalination plants.

Solar energy is one of the main alternatives to carbon-intensive sources of energy. However, limited attention has been devoted to small-scale (

A modern concept for solar thermal collectors is based on volumetric absorption of sunlight, where nanoparticles suspended in liquids directly receive the incident radiation. Suspending nanoparticles in traditional fluids can drastically enhance their optical properties and improve thermo-physical performances, thus leading to highly efficient volumetric solar receivers. Several studies have been addressed on the physical understanding of such nanosuspensions; however, the relation between nanoscale effects and macroscopic properties is far from being fully understood. The present work represents a first step towards a multiscale modelling approach for relating nanoscale properties to macroscopic behaviour of nanofluids. In particular, a suitable Coarse-Grained (CG) method for nanofluids is described. By means of Molecular Dynamics (MD) simulations, the pair Potential of Mean Forces (pPMF) between CG beads of nanofluid is evaluated. A complete CG force field can be then defined by including the effects of water adsorbed at solid-liquid interface, nanoparticle surface charge and solution pH. Our multiscale model is intended to permit a future study of the complex mechanisms of nanoparticle clustering, which is known to affect nanofluids stability and properties. We hope that this multiscale approach may start the process of rational design of nanofluids thus facilitating technology transfer from lab experiments to large-scale industrial production.

3D printing, also referred to as additive manufacturing — AM in the case of metal materials, allows fabricating complex shaped parts and devices in a single step. Extreme flexibility of AM techniques could pave the way to a revolution in conceiving heat transfer devices in the near future. Along this way, we designed and fabricated by AM an innovative heat sink incorporating Pitot tubes for realizing passive heat transfer enhancement. Preliminary tests show that the proposed heat sink allows up to 98% heat transfer augmentation, as compared to conventional heat sinks. We hope that this study will help in encouraging the community to explore novel approaches thus moving towards the design of new devices fully exploiting the 3D printing flexibility in the field of thermal engineering.

We report numerical protocols for describing the water uptake process into microporous materials, with special emphasis on zeolite crystals. A better understanding and more predictive tools of the latter process are critical for a number of modern engineering applications, ranging from the optimization of loss free and compact thermal storage plants up to more efficient separation processes. Water sorption (and desorption) is indeed the key physical phenomenon to consider when designing several heat storage cycles, whereas water infiltration is to be studied when concerned with sieving through microporous materials for manufacturing selective membranes (e.g. water desalination by reverse osmosis). Despite the two quite different applications above, in this article we make an effort for illustrating a comprehensive numerical framework for predicting the engineering performances of microporous materials, based on detailed atomistic models. Thanks to the nowadays spectacular progresses in synthesizing an ever increasing number of new materials with desired properties such as zeolite with various concentrations of hydrophilic defects, we believe that the reported tools can possibly guide engineers in choosing and optimizing innovative materials for (thermal) engineering applications in the near future.

The use of the integrated receiver in condensers for common automotive air conditioning – A/C – systems is widespread, because of its thermodynamic and operational advantages. Many studies have been already conducted on estimating the effect of the subcooling value. However, this study aims at determining the most important factors affecting the length of the refrigerant stable operating plateau and how the receiver filling is affected by geometrical and thermodynamic boundary conditions, by means of an experimental campaign built using design of experiments – DOE – techniques. Results demonstrate how the receiver diameter and the axial spacing between its inlet and outlet holes have the highest influence on the receiver operation. Finally, these results have been used to set up a numerical model able to accurately estimate the filling efficiency of the integrated receiver, in terms of volume of the operating plateau compared to the net available receiver volume.

In the present work, micro-protruded patterns on flush mounted heat sinks for convective heat transfer enhancement are investigated and a novel methodology for thermal optimization is proposed. Patterned heat sinks are experimentally characterized in fully turbulent regime, and the role played by geometrical parameters and fluid dynamic scales is discussed. A methodology specifically suited for micro-protruded pattern optimization is designed, leading to 73% enhancement in thermal performance respect to commercially available heat sinks, at fixed costs. This work is expected to introduce a new methodological approach for a more systematic and efficient development of solutions for electronics cooling.

More than two billion people live in areas affected by water stress. In some coastal regions, freshwater supply has been progressively improved by large-scale desalination systems, which are nowadays mostly driven by non-renewable energy sources. Here we discuss, and experimentally investigate, the use of small-scale desalination devices for freshwater production powered by waste heat from electric power generators. The water purification technology relies on a passive, multi-stage and thermally-driven membrane distillation device, recently proposed by some of the authors of this work. The distiller is powered by low-grade (temperature lower than 80 °C) waste heat, recovered from the coolant circuit of small diesel engines for electricity production. Field experiments show that, for the tested engine, up to 1.12 kW m - 2 can be recovered in standard operating conditions, which yield a nearly 2.61 L m - 2 h - 1 freshwater production from seawater. A lumped parameter model, validated by experiments, shows that this productivity could be eventually enhanced by tuning the number of distillation stages. Utilization with exhaust gases, and thus higher feeding working temperatures, is also discussed. The proposed solution may provide a sustainable, simple, inexpensive and efficient means for freshwater production from recovered waste heat, which would otherwise be wasted to the ambient. Therefore it could be particularly effective, for instance, for field hospitals in remote or impoverished areas, especially in emergency situations.

Graphene and carbon nanotubes are promising materials for nanoelectromechanical systems. Among other aspects, a proper understanding of the sliding dynamics of parallel graphene sheets or concentric nanotubes is of crucial importance for the design of nano-springs. Here, we analytically investigate the sliding dynamics between two parallel, rigid graphene sheets. In particular, the analysis focuses on configurations in which the distance between the sheets is kept constant and lower than the equilibrium interlayer spacing of graphite (unstable configurations). The aim is to understand how the interlayer force due to van der Waals interactions along the sliding direction changes with the geometrical characteristics of the configuration, namely size and interlayer spacing. Results show metastable equilibrium positions with completely faced sheets, namely a null force along the sliding direction, whereas net negative/positive forces arise when the sheets are approaching/leaving each other. This behavior resembles a molecular spring, being able to convert kinetic into potential energy (van der Waals potential), and viceversa. The amplitude of both storable energy and entrance/exit forces is found to be proportional to the sheet size, and inversely proportional to their interlayer spacing. This model could also be generalized to describe the behavior of configurations made of concentric carbon nanotubes, therefore allowing a rational design of some elements of carbon-based nanoelectromechanical systems.

In this work, we derive different systems of mesoscopic moment equations for the heat-conduction problem and analyze the basic features that they must hold. We discuss two- and three-equation systems, showing that the resulting mesoscopic equation from two-equation systems is of the telegraphist’s type and complies with the Cattaneo equation in the Extended Irreversible Thermodynamics Framework. The solution of the proposed systems is analyzed, and it is shown that it accounts for two modes: a slow diffusive mode, and a fast advective mode. This latter additional mode makes them suitable for heat transfer phenomena on fast time-scales, such as high-frequency pulses and heat transfer in small-scale devices. We finally show that, if proper initial conditions are provided, the advective mode disappears, and the solution of the system tends asymptotically to the transient solution of the classical parabolic heat-conduction equation.

Although seawater is abundant, desalination is energy intensive and expensive. Using the Sun as an energy source is attractive for desalinating seawater. Although interesting, current passive devices with no moving parts have unsatisfactory performance when operated with an energy flux lower than 1 kW m−2 (one sun). We present a passive multi-stage and low-cost solar distiller, where efficient energy management leads to significant enhancement in freshwater yield. Each unit stage for complete distillation is made of two hydrophilic layers separated by a hydrophobic microporous membrane, with no other mechanical ancillaries. Under realistic conditions, we demonstrate a distillate flow rate of almost 3 l m−2 h−1 from seawater at less than one sun—twice the yield of recent passive complete distillation systems. Theoretical models also suggest that the concept has the potential to further double the observed distillate rate. In perspective, this system may help satisfy the freshwater needs in isolated and impoverished communities in a sustainable way. Solar desalination is an attractive alternative to energy-intensive conventional seawater desalination. In this study, the authors present a completely passive, multi-stage and low-cost distiller using layers of membranes to achieve a distillate flow rate of almost 3 l m–2 h–1.

© 2018 The Authors. Colloidal suspensions of nanoparticles (nanofluids) are materials of interest for thermal engineering, because their heat transfer properties are typically enhanced as compared to the base fluid one. Effective medium theory provides popular models for estimating the overall thermal conductivity of nanofluids based on their composition. In this article, the accuracy of models based on the Bruggeman approximation is assessed. The sensitivity of these models to nanoscale interfacial phenomena, such as interfacial thermal resistance (Kapitza resistance) and fluid ordering around nanoparticles (nanolayer), is considered for a case study consisting of alumina nanoparticles suspended in water. While no significant differences are noticed for various thermal conductivity profiles in the nanolayer, a good agreement with experiments is observed with Kapitza resistance ≈ 10-9 m2K/W and sub-nanometer nanolayer thickness. These results confirm the classical nature of thermal conduction in nanofluids and highlight that future studies should rather focus on a better quantification of Kapitza resistance at nanoparticle-fluid interfaces, in order to allow bottom up estimates of their effective thermal conductivity. ispartof: CASE STUDIES IN THERMAL ENGINEERING vol:12 pages:454-461 status: published

Among other applications, the study of thermal properties of large networks of carbon nanoparticles may have a critical impact in loss-free , more compact and efficient thermal storage systems, as well as thermally conducting polymeric materials for innovative low-cost heat exchangers. In this respect, here, we both review and numerically investigate the impact that nanotechnology (and in particular carbon-based nanostructures) may have in the near future. In particular, we focus on the role played by some geometrical and chemical parameters on the overall thermal transmittance of large complex networks made up of carbon nanotubes (CNTs), that can be potentially added as fillers to (thermally) low-conductive materials for enhancing the transport properties. Several configurations consisting of sole and pairs of single-walled carbon nanotubes (SWCNTs) and double-walled carbon nanotubes (DWCNTs), characterized by different dimensions and number of C–O–C interlinks, are considered. Based on the results found in the literature and using focused simulations using standard approaches in Non-Equilibrium Molecular Dynamics (NEMD), we highlight the dependence on the particle diameter, length, overlap and functionalizations of both thermal conductivity and boundary resistance across CNTs, which are indeed the relevant quantities for obtaining composite materials with desired unusual thermal properties. We observe that CNTs with short overlap length and a few interlinks already show a remarkable enhancement in the overall transmittance, whereas further increase in the number of C–O–C connections only carries marginal benefits. We believe that much understanding has been gained so far in this field thanks to the work of chemists and material scientists, thus it is time to draw the attention of engineers active in the energy sector and thermal scientists on such findings. Our effort, therefore, is to gather in this article some guidelines towards innovative thermal systems that may be manufactured and employed in the near future for addressing a great challenge of our society: Storage and use of thermal energy.

We investigate the hydrodynamic properties of a Lennard-Jones fluid confined to a nanochannel using molecular dynamics simulations. For channels of different widths and hydrophilic-hydrophobic surface wetting properties, profiles of the fluid density, stress, and viscosity across the channel are obtained and analysed. In particular, we propose a linear relationship between the density and viscosity in confined and strongly inhomogeneous nanofluidic flows. The range of validity of this relationship is explored in the context of coarse grained models such as dynamic density functional-theory.