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Many-body dissipative particle dynamics (MDPD) offers a significant speed-up in the simulation of various systems, including soft matter, in comparison with molecular dynamics (MD) simulations based on Lennard-Jones nteractions, which is crucial for describing phenomena characterized by large time and length scales. Moreover, it has recently been shown that the MARTINI force-field coarse-graining approach is applicable in MDPD, thus rendering feasible the simulation of complex systems as in MD MARTINI for ever larger systems for longer physical times. Here, simulations of various lipid membranes were performed by using the MDPD-MARTINI coarse-grained (CG) force-field, relevant properties were calculated, and comparison with standard MD MARTINI CG simulations and experimental data was made. Thus insights into structural properties of these bilayer systems and further evidence regarding the transferability of the MDPD-MARTINI models are provided. In this regard, this is a natural next step in the development of the general-purpose MDPD-MARTINI CG force-field, which generally provides significant speed-ups in both computational and physical simulated times, in comparison with standard CG MD simulations., Comment: 16 pages, 5 figures

Deformed droplets are ubiquitous in various industrial applications, such as inkjet printing, lab-on-a-chip devices, and spray cooling, and can fundamentally affect the involved applications both favorably and unfavorably. Here, we employ many-body dissipative particle dynamics to investigate the oscillations of water droplets on a harmonically and horizontally vibrating, solid substrate. Three distinct scenarios of oscillations as a response to the substrate vibrations have been identified. The first scenario reflects a common situation where the droplet can follow the substrate vibrations. In the other two scenarios, favored in the case of hydrophilic substrates, droplet oscillations generate high shear rates that ultimately lead to droplet breakup. Leveraging our simulation model, the properties of the droplet and the mechanisms related to the oscillations are analyzed with a molecular-level resolution, while results are also put in the perspective of experiment. Our study suggests that the three scenarios can be distinguished by the contact-surface velocity of the oscillating droplet, with threshold velocities influenced by the substrate's wettability. Moreover, the mean magnitude of the particle velocity at the contact surface plays a key role in determining the three oscillation phases, suggesting that the capillary number of the oscillating droplet governs the phase behavior. Thus, our approach aims to optimize droplet oscillations and deformations on solid substrates, which have direct implications for technological applications., Comment: 37 pages, 20 figures

Nucleate pool boiling is known for its exceptional heat transfer coefficients, with the use of cavities further improving bubble nucleation and heat transfer rate. To promote this heat transfer enhancement technique, a thorough understanding of the influence of cavity geometry on single bubble dynamics is required. The influence of depth and radius of cylindrical and conical cavities on the bubble dynamics of nucleate pool boiling of R1234yf were numerically investigated. The cavity radius was varied between 50 {\mu}m and 400 {\mu}m and the cavity depth between 100 {\mu}m and 1000 {\mu}m at a fixed heat flux of 28 kW/m$^2$. It was found that the maximum equivalent diameter prior to departure was constant for cavities with radii smaller than 120 {\mu}m, while it increased linearly when increasing the cavity radius further. Cylindrical cavities exhibited high stability regardless of cavity radius or depth whereas conical cavities showed a decrease in vapour retention with increasing cavity angle. During the necking phase, the bubble interface became pinned at the cavity edge, depending on conical cavity angle, implying that smaller radii allowed for enhanced surface rewetting. Conical cavities could be considered as cylindrical cavities when the cavity angle was less than a quarter of the interface contact angle. When translating the single cavity findings to cavity array design, cylindrical cavities were recommended as they allowed for stable bubble behaviour. For increased nucleation zones and rewetting, a sub-critical radius was recommended. Wider cavities were recommended for high superheat conditions as larger bubbles could enhance bubble growth., Comment: 33 pages, 20 figures

The self-sustained motion of fluids on gradient substrates is a spectacular phenomenon, which can be employed and controlled in applications by carefully engineering the substrate properties. Here, we report on a design of a gel substrate with stiffness gradient, which can cause the spontaneous motion of a droplet along (durotaxis) or to the opposite (antidurotaxis) direction of the gradient, depending on the droplet affinity to the substrate. By using extensive molecular dynamics simulations of a coarse-grained model, we find that the mechanisms of the durotaxis and antidurotaxis droplet motion are distinct, require the minimization of the interfacial energy between the droplet and the substrate, and share similarities with those mechanisms previously observed for brush substrates with stiffness gradient. Moreover, durotaxis motion takes place over a wider range of affinities and is generally more efficient (faster motion) than antidurotaxis. Thus, our study points to further possibilities and guidelines for realizing both antidurotaxis and durotaxis motion on the same gradient substrate for applications in microfluidics, energy conservation, and biology., Comment: 22 pages, 6 figures

The breakup of liquid threads into droplets is crucial in various applications, such as nanoprinting, nanomanufacturing, and inkjet printing, where a detailed understanding of the thinning neck dynamics allows for a precise droplet control. Here, the role of surfactant in the breakup process is studied by many-body dissipative particle dynamics, in particular, the various regime transitions and thread profiles, shedding light on molecular-level intricacies of this process hitherto inaccessible to continuum theory and experiments. Moreover, the role of surfactant in the most unstable perturbation, the formed droplet size, and surfactant distributions have been unraveled. As surfactant concentration rises, both the wavelength and time to breakup steadily increase due to the lowering of surface tension below the critical micelle concentration (CMC) and viscous effects introduced by micelles above the CMC. These changes prior to the breakup lead to larger droplets being formed in cases with higher surfactant concentration. We also compared the thinning dynamics to existing theoretical predictions, revealing that the surfactant-laden breakup starts at the inertial regime and transitions into the thermal fluctuation regime when the concentration is increased. Thus, we illuminate the hitherto poorly investigated and intricate breakup process of surfactant-laden liquid threads driven by thermal fluctuations, contributing to a deeper understanding of this process at molecular scales., Comment: 10 figures, 24 pages

With most of the focus to date having been on the coalescence of freely suspended droplets, much less is known about the coalescence of sessile droplets, especially in the case of droplets laden with surfactant. Here, we employ large-scale molecular dynamics simulations to investigate this phenomenon on substrates with different wettability. In particular, we unravel the mass transport mechanism of surfactant during coalescence, thus explaining the key mechanisms present in the process. Close similarities are found between the coalescence of sessile droplets with equilibrium contact angles above 90{\deg} and that of freely suspended droplets, being practically the same when the contact angle of the sessile droplets is above 140{\deg}. Here, the initial contact point is an area that creates an initial contact film of surfactant that proceeds to break into engulfed aggregates. A major change in the physics appears below the 90{\deg} contact angle, when the initial contact point becomes small and line-like, strongly affecting many aspects of the process and allowing water to take part in the coalescence from the beginning. We find growth exponents consistent with a 2/3 power law on strongly wettable substrates but no evidence of linear growth. Overall bridge growth speed increases with wettability for all surfactant concentrations, but the speeding up effect becomes weaker as surfactant concentration grows, along with a general slowdown of the coalescence compared to pure water. Concurrently, the duration of the initial thermally limited regime increases strongly by almost an order of magnitude for strongly wettable substrates., Comment: 28 pages, 10 figures

The transport of water and protons in the cathode catalyst layer (CCL) of proton exchange membrane (PEM) fuel cells is critical for cell performance, but the underlying mechanism is still unclear. Herein, the ionomer structure and the distribution/transport characteristics of water and protons in CCLs are investigated via all-atom molecular dynamics simulations. The results show that at low water contents, isolated water clusters form in ionomer pores, while proton transport is mainly via the charged sites of the ionomer side chains and the Grotthuss mechanism. Moreover, with increasing water content, water clusters are interconnected to form continuous water channels, which provide effective paths for proton transfer via the vehicular and Grotthuss mechanisms. Increasing the ionomer mass content can enhance the dense arrangement of the ionomer, which in turn increases the density of charge sites and improves the proton transport efficiency. When the ionomer mass content is high, the clustering effect reduces the space for water diffusion, increases the proton transport path, and finally decreases the proton transport efficiency. By providing physics insights into the proton transport mechanism, this study is helpful for the structural design and performance improvement of CCLs of PEM fuel cells., Comment: 14 pages, 15 figures

We investigate the coalescence of surfactant-laden water droplets by using several different surfactant types and a wide range of concentrations by means of a coarse-grained model obtained by the statistical associating fluid theory. Our results demonstrate in detail a universal mass transport mechanism of surfactant across many concentrations and several surfactant types during the process. Coalescence initiation is seen to occur via a single pinch due to aggregation of surface surfactant, and its remnants tend to become engulfed in part inside the forming bridge. Across the board we confirm the existence of an initial thermal regime with constant bridge width followed by a later inertial regime with bridge width scaling roughly as the square root of time, but see no evidence of an intermediate viscous regime. Coalescence becomes slower as surfactant concentration grows, and we see evidence of the appearance of a further slowdown of a different nature for several times the critical concentration. We anticipate that our results provide further insights in the mechanisms of coalescence of surfactant-laden droplets., Comment: 13 pages, 11 figures

Durotaxis motion is a spectacular phenomenon manifesting itself by the autonomous motion of a nano-object between parts of a substrate with different stiffness. This motion usually takes place along a stiffness gradient from softer to stiffer parts of the substrate. Here, we propose a new design of a polymer brush substrate that demonstrates antidurotaxis droplet motion, that is, droplet motion from stiffer to softer parts of the substrate. By carrying out extensive molecular dynamics simulation of a coarse-grained model, we find that antidurotaxis is solely controlled by the gradient in the grafting density of the brush and is favorable for fluids with a strong attraction to the substrate (low surface energy). The driving force of the antidurotaxial motion is the minimization of the droplet-substrate interfacial energy, which is attributed to the penetration of the droplet into the brush. Thus, we anticipate that the proposed substrate design offers a new understanding and possibilities in the area of autonomous motion of droplets for applications in microfluidics, energy conservation, and biology., Comment: 12 pages, 9 figures

MARTINI is a popular coarse-grained force-field that is mainly used in molecular dynamics (MD) simulations. It is based on the ``Lego'' approach where intermolecular interactions between coarse-grained beads representing chemical units of different polarity are obtained through water--octanol partition coefficients. This enables the simulation of a wide range of molecules by only using a finite number of parametrized coarse-grained beads, similar to the Lego game, where a finite number of bricks are used to create larger structures. Moreover, the MARTINI force-field is based on the Lennard-Jones potential with the shortest possible cutoff including attractions, thus rendering it very efficient for MD simulations. However, MD simulation is in general a computationally expensive method. Here, we demonstrate that using the MARTINI ``Lego'' approach is suitable for many-body dissipative particle (MDPD) dynamics, a method that can simulate multi-component and multi-phase soft matter systems in a much faster time (about 4--7 times) than MD. In this study, a DPPC lipid bilayer is chosen to provide evidence for the validity of this approach and various properties are compared to highlight the potential of the method. Thus, we anticipate that our study opens new possibilities for faster simulations of a wide range of soft matter systems by using the MDPD method., Comment: 9 pages, 5 figures

Droplet coalescence is ubiquitous in nature and the same time key to various technologies, such as inkjet printing. Here, we report on the coalescence of polymer droplets with different chain lengths coalescing on substrates of different wettability. By means of molecular dynamics simulations of a coarse-grained model, it is found that the rate of bridge growth is higher in the case of droplets with smaller contact angles (more wettable substrates) and decreases with the increase of the chain length of the polymers. Different behavior has also been identified in the dynamics of the approach of the two droplets during coalescence with the substrate wettability playing a more important role compared to the chain length of the polymers. While the dynamics of the droplet are greatly affected by the latter parameters, the density profile and flow patterns remain the same for the different cases. Thus, we anticipate that our work provides further insights into the coalescence of liquid polymer droplets on solid substrates with implications for relevant technologies., Comment: 10 pages, 5 figures

Computer simulation is an important tool for scientific progress, especially when lab experiments are either extremely costly and difficult or lack the required resolution. However, all of the simulation methods come with limitations. In molecular dynamics (MD) simulation, the length and time scales that can be captured are limited, while computational fluid dynamics (CFD) methods are built on a range of assumptions, from the continuum hypothesis itself, to a variety of closure assumptions. To address these issues, the coupling of different methodologies provides a way to retain the best of both methods. Here, we provide a perspective on multiscale simulation based on the coupling of MD and CFD with each a distinct part of the simulation domain. This style of coupling allows molecular detail to be present only where it is needed, so CFD can model larger scales than possible with MD alone. We present a unified perspective of the literature, showing the links between state and flux coupling and discuss the various assumptions required for both. A unique challenge in such coupled simulation is obtaining averages and constraining local parts of a molecular simulation. We highlight that incorrect localisation has resulted in an error in the literature for both pressure tensor and coupling constraints. We then finish with some applications, focused on the simulation of fluids. Thus, we hope to motivate further research in this exciting area with applications across the spectrum of scientific disciplines., Comment: 21 pages, 8 figures perspective paper submitted to Physical Chemistry Chemical Physics (PCCP)

The breakup of liquid threads into smaller droplets is a fundamental problem in fluid dynamics. In this study, we estimate the characteristic wavelength of the breakup process by means of many-body dissipative particle dynamics. This wavelength shows a power-law dependence on the Ohnesorge number in line with results from stability analysis. We also discover that the number of satellite droplets exhibits a power-law decay with exponent $0.72 \pm 0.04$ in the product of the Ohnesorge and thermal capillary numbers, while the overall size of main droplets is larger than that based on the characteristic wavelength thanks to the asynchronous breakup of the thread. Finally, we show that the formation of satellite droplets is the result of the advection of pinching points towards the main droplets in a remaining thinning neck, when the velocity gradient of the fluid exhibits two symmetric maxima., Comment: 18 pages, 9 figures

Nano-patterned substrates offer possibilities for controlling the motion of fluids without external energy supply in novel technologies in microfluidics, coatings, etc. Here, we report on the rugotaxial motion of droplets on wrinkled substrates with gradient in the wavelength of the wrinkles by exploring a broad range of parameters, such as amplitude of the wrinkles, substrate wettability, droplet size and wavelength gradient. Adopting a theoretical and molecular dynamics approach, we determine the Cassie-Baxter and Wenzel states of the droplets, investigate the efficiency of rugotaxis as a function of different parameters, and discuss additional effects, such as pinning. We find that shallow wrinkles characterised by small wavelength gradients, and moderate adhesion of the droplet to the substrate favour the rugotaxis motion with growing droplet size, when pinning is avoided. We also find that the driving force in rugotaxis is the gain in interfacial energy between the droplet and the substrate as the droplet enters regions of denser wrinkles (smaller wavelengths of the wrinkles)., Comment: 7 pages, 5 figures

Droplet coalescence is an important process in nature and various technologies (e.g. inkjet printing). Here, we unveil the surfactant mass-transport mechanism and report on several major differences in the coalescence of surfactant-laden droplets as compared to pure water droplets by means of molecular dynamics simulation of a coarse-grained model. Large scale changes to bridge growth dynamics are identified, such as the lack of multiple thermally excited precursors, attenuated collective excitations after contact, slowing down in the inertial regime due to aggregate-induced rigidity and reduced water flow, and a slowing down in the coalescence rate (deceleration) when surfactant concentration increases, while at the same time we also confirm the existence of an initial thermal, and a power-law, inertial, regime of the bridge growth dynamics in both the pure and the surfactant-laden droplets. Thus, we unveil the key mechanisms in one of the fundamental topological processes of liquid droplets containing surfactant, which is crucial in relevant technologies., Comment: 23 pages, 7 figures

Using extensive molecular dynamics simulation of a coarse-grained model, we demonstrate the possibility of sustained unidirectional motion (durotaxis) of droplets without external energy supply when placed on a polymer brush substrate with stiffness gradient in a certain direction. The governing key parameters for the specific substrate design studied, which determine the durotaxis efficiency, are found to be the grafting density of the brush and the droplet adhesion to the brush surface, whereas the strength of the stiffness gradient, the viscosity of the droplet, or the length of the polymer chains of the brush have only a minor effect on the process. It is shown that this durotaxial motion is driven by the steady increase of the interfacial energy between droplet and brush as the droplet moves from softer to stiffer parts of the substrate whereby the mean driving force gradually declines with decreasing roughness of the brush surface. We anticipate that our findings indicate further possibilities in the area of nanoscale motion without external energy supply.

In this work we introduce an incremental learning framework for Click-Through-Rate (CTR) prediction and demonstrate its effectiveness for Taboola's massive-scale recommendation service. Our approach enables rapid capture of emerging trends through warm-starting from previously deployed models and fine tuning on "fresh" data only. Past knowledge is maintained via a teacher-student paradigm, where the teacher acts as a distillation technique, mitigating the catastrophic forgetting phenomenon. Our incremental learning framework enables significantly faster training and deployment cycles (x12 speedup). We demonstrate a consistent Revenue Per Mille (RPM) lift over multiple traffic segments and a significant CTR increase on newly introduced items., Comment: To be published in the Sixteenth ACM Conference on Recommender Systems (RecSys 22), Seattle, WA, USA

As one of the most fascinating confined water/ice phenomena, two-dimensional square ice has been extensively studied and experimentally confirmed in recent years. Apart from the unidirectional homogeneous square icing patterns considered in previous studies, the multidirectional partitioned square icing patterns are discovered in this study and characterized by molecular dynamics (MD) simulations. Square icing parameters are proposed to quantitatively distinguish the partitioned patterns from the homogeneous patterns and the liquid water. The number of graphene monolayers n is varied in this study, and the results show that it is more energetically favorable to form partitioned square icing patterns when the water molecules are confined between graphite sheets (n >= 2) compared to graphene (n = 1). This phenomenon is insensitive to n as long as n >= 2, because of the short-range nature of the interaction between water molecules and the carbon substrate. Moreover, it is energetically unfavorable to form partitioned square icing patterns for a single layer of water molecules even for n >= 2, verifying that the interaction between layers of water molecules is another dominant factor in the formation of partitioned structures. The conversion from partitioned structure to homogenous square patterns is investigated by changing the pressure and the temperature. Based on the comprehensive MD simulations, this study unveils the formation mechanism of the partitioned square icing patterns., Comment: 10 pages, 9 figures

Atmospheric aerosols can consist of inorganic and organic substances, including surfactants at a significant concentration. Importantly, the latter can reduce the surface tension at the liquid-vapor surfaces, where they preferentially adsorb due to their amphiphilic structure. As a result, processes such as droplet coalescence, development of precipitation and ultimately cloud lifetime, may depend on the presence of surfactants in the aerosols. Here, we present a numerical model for cloud droplet formation, which is based on the Lagrangian particle-based microphysics-scheme super-droplet method and takes into account the presence of surfactant in the droplets. Our results show that surfactant facilitates cloud formation by increasing the number and size of activated droplets, which concentrate at the bottom of the cloud, while the largest droplets are concentrated at the top of the cloud. This indicates a circulation of droplets that involves activation and growth processes from the bottom of the cloud towards the top. Moreover, our conclusions are independent of the particular approach used for modeling the diffusion of Eulerian variables due to the subgrid-scale turbulence. We anticipate that our results will enrich our understanding of the role of surfactants in the behavior of atmospheric aerosols and, importantly, will pave the way for further developments in the numerical modeling of systems with surfactants at macroscopic scales., Comment: 25 pages, 9 figures

We present analytical solutions of the Schrodinger equation for the one-dimensional hydrogen molecular ion. In particular, we present closed form expressions for the electronic energy curves of this system that correspond to the ground state and the first excited state. Our results agree with numerical solutions obtained before., Comment: 8 pages, 9 figures

In this work a fully passive energy harvesting foil is studied computationally. An in-house 2nd order finite volume CFD solver, MaPFlow, is strongly coupled with a rigid body dynamics solver to investigate the foil operation under uniform and sheared inflow conditions with/without free surface. The mesh follows the airfoil motion using a radial basis function (RBF) mesh deformation approach. Initially, MaPFlow predictions are compared to experimental and numerical results available in the literature, where reasonable agreement is found. Next, one-phase simulations are considered for linearly sheared inflow for various shear rates. Results suggested that foil performance can be enhanced under sheared inflow conditions. Finally, two-phase simulations taking into account the free surface, for both uniform and sheared inflow, are considered. Predictions indicate a significant deterioration in performance of the system when the foil operates under the free surface due to the interaction of the shed vorticity with the free surface., Comment: preprint submitted to Journal of Fluids & Structures

We present our analysis of the narrow emission lines produced in the plasma regions within the bright active galactic nucleus of NGC 4151, from an ORBYTS research-with-schools public engagement project. Our goal was to test whether the properties of these plasma regions changed between XMM- Newton observations spanning 15 years from 2000 to 2015, by measuring the outflow velocities and distances. From this study, we found that NGC 4151 has at least two to three plasma regions. There is no evidence of the outflowing wind properties changing as the velocities and distances are consistent throughout the observations., Comment: 1 Figure

We report on large-scale Wang-Landau Monte Carlo simulations of the critical behavior of two spin models in two- (2d) and three-dimensions (3d), namely the 2d random-bond Ising model and the pure 3d Blume-Capel model at zero crystal-field coupling. The numerical data we obtain and the relevant finite-size scaling analysis provide clear answers regarding the universality aspects of both models. In particular, for the random-bond case of the 2d Ising model the theoretically predicted strong universality's hypothesis is verified, whereas for the second-order regime of the Blume-Capel model, the expected $d=3$ Ising universality is verified. Our study is facilitated by the combined use of the Wang-Landau algorithm and the critical energy subspace scheme, indicating that the proposed scheme is able to provide accurate results on the critical behavior of complex spin systems., Comment: 10 pages, 10 figures, version published in Eur. Phys. J. B

We investigate the scaling of the interfacial adsorption of the two-dimensional Blume-Capel model using Monte Carlo simulations. In particular, we study the finite-size scaling behavior of the interfacial adsorption of the pure model at both its first- and second-order transition regimes, as well as at the vicinity of the tricritical point. Our analysis benefits from the currently existing quite accurate estimates of the relevant (tri)critical-point locations. In all studied cases, the numerical results verify to a level of high accuracy the expected scenarios derived from analytic free-energy scaling arguments. We also investigate the size dependence of the interfacial adsorption under the presence of quenched bond randomness at the originally first-order transition regime (disorder-induced continuous transition) and the relevant self-averaging properties of the system. For this ex-first-order regime, where strong transient effects are shown to be present, our findings support the scenario of a non-divergent scaling, similar to that found in the original second-order transition regime of the pure model., Comment: 6 pages, 5 figures, version published in Phys. Rev. E. arXiv admin note: text overlap with arXiv:1610.08224

Using high-precision Monte-Carlo simulations based on a parallel version of the Wang-Landau algorithm and finite-size scaling techniques we study the effect of quenched disorder in the crystal-field coupling of the Blume-Capel model on the square lattice. We mainly focus on the part of the phase diagram where the pure model undergoes a continuous transition, known to fall into the universality class of the pure Ising ferromagnet. A dedicated scaling analysis reveals concrete evidence in favor of the strong universality hypothesis with the presence of additional logarithmic corrections in the scaling of the specific heat. Our results are in agreement with an early real-space renormalization-group study of the model as well as a very recent numerical work where quenched randomness was introduced in the energy exchange coupling. Finally, by properly fine tuning the control parameters of the randomness distribution we also qualitatively investigate the part of the phase diagram where the pure model undergoes a first-order phase transition. For this region, preliminary evidence indicate a smoothening of the transition to second-order with the presence of strong scaling corrections., Comment: 11 pages, 13 figures, minor correction to references appearing in Fig. 1, to be published in Phys. Rev. E

We present an action that can be used to study variationally the collapse of Bose Einstein condensates. This action is real, even though it includes dissipative terms. It adopts long range interactions between the atoms, so that there is always a stable minimum of the energy, even if the remaining number of atoms is above the number that in the case of local interactions is the critical one. The proposed action incorporates the time needed for the abrupt and delayed onset of collapse, yielding in fact its dependence on the scattering length. We show that the evolution of the condensate is equivalent to the motion of a particle in an effective potential. The particle begins its motion far from the point of stable equilibrium and it then proceeds to oscillate about that point. We prove that the resulting large oscillations in the shape of the wavefunction after the collapse have frequencies equal to twice the frequencies of the traps. Our results agree with the experimental observations.

Surface nanobubbles (NBs) are stable gaseous phases in liquids that form at the interface with solid substrates. They have been particularly intriguing for their high stability that contradicts theoretical expectations and their potential relevance for many technological applications. Here, we present the current state of the art in this research area by discussing and contrasting main results obtained from theory, simulation and experiment, and presenting their limitations. We also provide future perspectives anticipating that this review will stimulate further studies in the research area of surface NBs., Comment: 47 pages, 6 figures

The surfactant-driven spreading of droplets is an essential process in many applications ranging from coating flow technology to enhanced oil recovery. Despite the significant advancement in describing spreading processes in surfactant-laden droplets, including the exciting phenomena of superspreading, many features of the underlying mechanisms require further understanding. Here, we have carried out molecular dynamics simulations of a coarse-grained model with a force-field obtained from the statistical associating fluid theory to study droplets laden with common and superspreading surfactants. We have confirmed the important elements of the superspreading mechanism, i.e. the adsorption of surfactant at the contact line and the fast replenishment of surfactant from the bulk. Through a detailed comparison of a range of droplets with different surfactants, our analysis has indicated that the ability of surfactant to adsorb at the interfaces is the key feature of the superspreading mechanism. To this end, surfactants that tend to form aggregates and have a strong hydrophobic attraction in the aggregated cores prevent the fast replenishment of the interfaces, resulting in reduced spreading ability. We also show that various surfactant properties, such as diffusion and architecture, play a secondary role in the spreading process. Moreover, we discuss various drop properties such as the height, contact angle, and surfactant surface concentration, highlighting differences between superspreading and common surfactants. We anticipate that our study will provide further insight for applications requiring the control of wetting., Comment: 26 pages, 11 figures

Polymer-grafted nanoparticles (PGNPs) can provide property profiles than cannot be obtained individually by polymers or nanoparticles (NPs). Here, we have studied the mixing--demixing transition of symmetric copolymer melts of polymer-grafted spherical nanoparticles by means of coarse-grained molecular dynamics simulation and a theoretical mean-field model. We find that a larger size of NPs leads to higher stability for given number of grafted chains and chain length reaching a point where demixing is not possible. Most importantly, the increase in the number of grafted chains, $N_g$, can initially favour the phase separation of PGNPs, but further increase can lead to more difficult demixing. The reason is the increasing impact of an effective core that forms as the grafting density of the tethered polymer chains around the NPs increases. The range and exact values of $N_g$ where this change in behaviour takes place depends on the NP size and the chain length of the grafted polymer chains. Our study elucidates the phase behaviour of PGNPs and in particular the influence of the grafting density on the phase behaviour of the systems anticipating that it will open new doors in the understanding of these systems with implications in materials science and medicine., Comment: 6 pages, 4 figures, final version to be published in Soft Matter

The collapse of attractive Bose-Einstein condensates in a box with tunable interatomic interactions was studied experimentally recently. Not only were remarkably stable remnant condensates observed, but furthermore they often seem to involve two stable plateaus. We suggest that these plateaus correspond in fact to two minima of the energy, the attractive atomic interactions being nonlocal. We show in detail that all the experimental data for these remnant condensates can be accounted for by minimising a variational energy involving a nonlocal interatomic potential that is attractive everywhere and that has a range of the order of the magnetic length., Comment: 11 figures, 2 tables, appendix

Despite decades of research, the modeling of moving contact lines has remained a formidable challenge in fluid dynamics whose resolution will impact numerous industrial, biological, and daily life applications. On the one hand, molecular dynamics (MD) simulation has the ability to provide unique insight into the microscopic details that determine the dynamic behavior of the contact line, which is not possible with either continuum-scale simulations or experiments. On the other hand, continuum-based models provide a link to the macroscopic description of the system. In this Feature Article, we explore the complex range of physical factors, including the presence of surfactants, which governs the contact line motion through MD simulations. We also discuss links between continuum- and molecular-scale modeling and highlight the opportunities for future developments in this area., Comment: 54 pages, 11 figures

The elastic network (EN) is a prime model that describes the long-time dynamics of biomolecules. However, the use of harmonic potentials renders this model insufficient for studying large conformational changes of proteins (e.g. stretching of proteins, folding and thermal unfolding). Here, we extend the capabilities of the EN model by using a harmonic approximation described by Lennard-Jones (LJ) interactions for far contacts and native contacts obtained from the standard overlap criterion as in the case of Go-like models. While our model is validated against the EN model by reproducing the equilibrium properties for a number of proteins, we also show that the model is suitable for the study of large conformation changes by providing various examples. In particular, this is illustrated on the basis of pulling simulations that predict with high accuracy the experimental data on the rupture force of the studied proteins. Furthermore, in the case of DDFLN4 protein, our pulling simulations highlight the advantages of our model with respect to Go-like approaches, where the latter fail to reproduce previous results obtained by all-atom simulations that predict an additional characteristic peak for this protein. In addition, folding simulations of small peptides yield different folding times for alpha-helix and beta-hairpin, in agreement with experiment, in this way providing further opportunities for the application of our model in studying large conformational changes of proteins. In contrast to the EN model, our model is suitable for both normal mode analysis and molecular dynamics simulation. We anticipate that the proposed model will find applications in a broad range of problems in biology, including, among others, protein folding and thermal unfolding., Comment: 9 pages, 5 figures

Using high-precision Monte Carlo simulations and finite-size scaling we study the effect of quenched disorder in the exchange couplings on the Blume-Capel model on the square lattice. The first-order transition for large crystal-field coupling is softened to become continuous, with a divergent correlation length. An analysis of the scaling of the correlation length as well as the susceptibility and specific heat reveals that it belongs to the universality class of the Ising model with additional logarithmic corrections observed for the Ising model itself if coupled to weak disorder. While the leading scaling behavior in the disordered system is therefore identical between the second-order and first-order segments of the phase diagram of the pure model, the finite-size scaling in the ex-first-order regime is affected by strong transient effects with a crossover length scale $L^{\ast} \approx 32$ for the chosen parameters., Comment: 6 pages, 4 figures, version to be published in Phys. Rev. E as a Rapid Communication