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From studies via molecular dynamics simulations, we report results on structure and dynamics in mixtures of active colloids and passive polymers that are confined inside a spherical container with a repulsive boundary.

Active matter systems[1–3] are made of self-propelling particles and make ideal ground for studies of out-of-equilibrium phenomena. The self-propulsion is fueled by continuous drawing of energy fro...

For quicker formation of ice, before inserting inside a refrigerator, heating up of a body of water can be beneficial. We report first observation of a counterpart of this intriguing fact, referred to as the Mpemba effect (ME), during ordering in ferromagnets. By performing Monte Carlo simulations of a generic model, we have obtained results on relaxation of systems that are quenched to sub-critical state points from various temperatures above the critical point. For a fixed final temperature, a system with higher starting temperature equilibrates faster than the one prepared at a lower temperature, implying the presence of ME. The observation is extremely counter-intuitive, particularly because of the fact that the model has no in-built frustration or metastability that typically is thought to provide ME. Via the calculations of nonequilibrium properties concerning structure and energy, we quantify the role of critical fluctuations behind this fundamental as well as technologically relevant observation., This five-page article on Mpemba Effect contains 5 Figures

We study dynamics of clustering in systems containing active particles that are immersed in an explicit solvent. For this purpose we have adopted a hybrid simulation method, consisting of molecular dynamics and multi-particle collision dynamics. In our model, overlap-avoiding passive interaction of an active particle with another active particle or a solvent particle has been taken care of via variants of Lennard-Jones potential. Dynamic interaction among the active particles has been incorporated via the Vicsek-like self-propulsion that facilitates clustering. We quantify the effects of activity and importance of hydrodynamics on the dynamics of clustering via variations of relevant system parameters. We work with low overall density of active particles. For this the morphology consists of disconnected clusters, the mechanism of growth switching among particle diffusion, diffusive coalescence and ballistic aggregation, depending upon the presence or absence of active and hydrodynamic interactions. Corresponding growth laws have been quantified and discussed in the background of appropriate theoretical pictures. Our results suggest that multi-particle collision dynamics is an effective method for investigation of hydrodynamic phenomena even in active matter systems., 5 pages, 4 figures

Dynamics of various biological filaments can be understood within the framework of active polymer models. Here we consider a bead-spring model for a flexible polymer chain in which the active interaction among the beads is introduced via an alignment rule adapted from the Vicsek model. Following a quench from the high-temperature coil phase to a low-temperature state point, we study the coarsening kinetics via molecular dynamics (MD) simulations using the Langevin thermostat. For the passive polymer case the low-temperature equilibrium state is a compact globule. Results from our MD simulations reveal that though the globular state is also the typical final state in the active case, the nonequilibrium pathways to arrive at such a state differ from the passive picture due to the alignment interaction among the beads. We notice that deviations from the intermediate "pearl-necklace"-like arrangement, that is observed in the passive case, and the formation of more elongated dumbbell-like structures increase with increasing activity. Furthermore, it appears that while a small active force on the beads certainly makes the coarsening process much faster, there exists nonmonotonic dependence of the collapse time on the strength of active interaction. We quantify these observations by comparing the scaling laws for the collapse time and growth of pearls with the passive case.

Via hydrodynamics preserving molecular dynamics simulations we study growth phenomena in a phase separating symmetric binary mixture model. We quench high-temperature homogeneous configurations to state points inside the miscibility gap, for various mixture compositions. For compositions around the symmetric or critical value we capture the rapid linear viscous hydrodynamic growth due to advective transport of material through tube-like interconnected domains. The focus of the work, however, is on compositions close to any of the branches of the coexistence curve. In this case, the growth in the system, following nucleation of droplets of the minority species, occurs via coalescence mechanism. Using state-of-the-art techniques we have identified that these droplets, between collisions, exhibit diffusive motion. The value of the exponent for the power-law growth, related to this diffusive coalescence mechanism, as the composition keeps departing from the critical value, has been estimated. This nicely agrees with a theoretical number. These results are compared with the growth that occurs via particle diffusion mechanism, in non-hydrodynamic environment.

In the literature of magnetic phase transitions, in addition to a critical point, the existence of another special point has been discussed. This is related to the broadening of the interface between two different ordering phases and is referred to as the point of roughening transition. While the equilibrium properties associated with this transition are well understood, the influence of this on nonequilibrium dynamics still needs to be investigated. In this paper we present comprehensive results, from Monte Carlo simulations, on coarsening dynamics in a system, over a wide range of temperature, in space dimension d=3, for which there exists a roughening transition at a nonzero temperature T_{R}. An advanced analysis of the simulation data, on structure, growth, and aging, shows that the onset of unexpected glasslike slow dynamics in this system, that has received attention in recent times, for quenches to zero temperature, actually occurs at this transition point. This implies that the structure and aging depend upon the final temperature, when the latter lies between 0 and T_{R}. This is a very interesting exception to universality in coarsening dynamics. The results also demonstrate an important structure-dynamics connection in the phase-ordering dynamics. We compare the key results with those from d=2, for which there exists no nonzero roughening transition temperature. The absence of the above-mentioned anomalous features in the latter dimension places our conjecture on the role of the roughening transition on a firmer footing.

Starting from configurations having homogeneous spatial density, we study kinetics in a two-dimensional system of inelastically colliding hard particles, a popular model for cooling granular matter. Following an initial time period, the system exhibits a crossover to an inhomogeneous regime that is characterized by the formation and growth of particle-rich clusters. We present results on the time dependence of average mass of the clusters and that of average kinetic energy, obtained via event-driven molecular dynamics simulations, for a wide range of values for the coefficient of restitution (e), by fixing the overall density of particles in the system to a constant number. The time of onset of crossover from homogeneous to the inhomogeneous regime, as is well known, strongly increases as one moves towards the elastic limit. Nevertheless, our presented results suggest that the asymptotic growth is independent of e, for uniform definition of cluster, onset of which has a different e-dependence than the onset of above-mentioned crossover. In other words, not only the exponent but also the amplitude of the power-law growth, which is widely believed to be the form of the evolution, is at the most very weakly sensitive to the choice of e. While it is tempting to attribute this fact to the similar feature in the decay of energy, we caution that our current understanding is not matured enough to draw such a connection between cluster growth and energy decay in a meaningful manner.

We analyse the spread of COVID-19, a disease caused by a novel coronavirus, in various countries by proposing a model that exploits the scaling and other important concepts of statistical physics. Quite expectedly, for each of the considered countries, we observe that the spread at early times occurs exponentially fast. We show how the countries can be classified into groups, likeuniversality classesin the literature of phase transitions, based on the rates of infections during late times. This method brings a new angle to the understanding of disease spread and is useful in obtaining a country-wise comparative picture of the effectiveness of lockdown-like social measures. Strong similarity, during both natural and lockdown periods, emerges in the spreads within countries having varying geographical locations, climatic conditions, population densities and economic parameters. We derive accurate mathematical forms for the corresponding scaling functions and show how the model can be used as a predictive tool, with instruction even for future waves, and, thus, as a guide for optimizing social measures and medical facilities. The model is expected to be of general relevance in the studies of epidemics.

We present results on the existence of various common patterns in the growth of the total number of patients affected by COVID-19, a disease acquired through infection by a novel coronavirus, in different countries. For this purpose we propose a scaling model that can have general applicability in the understanding of real data of epidemics. This is analogous to the finite-size scaling, a technique used in the literature of phase transition to identify universality classes. In the disease model, the size of a system is proportional to the volume of the population, within a geographical region, that have been infected at the death of the epidemic or are eventually going to be infected when an epidemic ends. Outcome of our study, for COVID-19, via application of this model, suggests that in most of the countries, after the ‘onset’ of spread, the growths are described by rapid exponential function, for significantly long periods. In addition to accurately identifying this superuniversal feature, we point out that the model is helpful in grouping countries into universality classes, based on the late time behavior, characterized by physical distancing practices, in a natural way. This feature of the model can provide direct comparative understanding of the effectiveness of lockdown-like social measures adopted in different places.

Via Monte Carlo simulations we study nonequilibrium dynamics in the nearest-neighbor Ising model, following quenches to points inside the ordered region of the phase diagram. With the broad objective of quantifying the nonequilibrium universality classes corresponding to spatially correlated and uncorrelated initial configurations, in this paper we present results for the decay of the order-parameter autocorrelation function for quenches from the critical point. This autocorrelation is an important probe for the aging dynamics in far-from-equilibrium systems and typically exhibits power-law scaling. From the state-of-the-art analysis of the simulation results we quantify the corresponding exponents ($\mathbf{\lambda}$) for both conserved and nonconserved (order parameter) dynamics of the model, in space dimension $d=3$. Via structural analysis we demonstrate that the exponents satisfy a bound. We also revisit the $d=2$ case to obtain more accurate results. It appears that irrespective of the dimension, $\lambda$ is same for both conserved and nonconserved dynamics., Comment: 9 pages, 12 figures

We performed molecular dynamics simulations to study relaxation phenomena during vapor-liquid transitions in a single component Lennard-Jones system. Results from two different overall densities are presented; one in the neighborhood of the vapor branch of the coexistence curve and the other being close to the critical density. The nonequilibrium morphologies, growth mechanisms and growth laws in the two cases are vastly different. In the low density case growth occurs via diffusive coalescence of droplets in a disconnected morphology. On the other hand, the elongated structure in the higher density case grows via advective transport of particles inside the tube-like liquid domains. The objective in this work has been to identify how the decay of the order-parameter autocorrelation, an important quantity to understand aging dynamics, differs in the two cases. In the case of the disconnected morphology, we observe a very robust power-law decay, as a function of the ratio of the characteristic lengths at the observation time and at the age of the system, whereas the results for the percolating structure appear rather complex. To quantify the decay in the latter case, unlike standard method followed in a previous study, here we have performed a finite-size scaling analysis. Outcome of this analysis shows the presence of a strong preasymptotic correction, while revealing that in this case also, albeit in the asymptotic limit, the decay follows a power-law. Even though the corresponding exponents in the two cases differ drastically, this study, combined with a few recent ones, suggests that power-law behavior of this correlation function is rather universal in coarsening dynamics., Comment: 8 pages, 5 figures

From Kawasaki-exchange Monte Carlo simulations of the $q$-state Potts model, we present results for the kinetics of phase separation in multicomponent mixtures, for $q\ensuremath{\le}10$, in space dimension $d=2$. A particular focus has been on the quantification of finite-size scaling functions for various values of $q$ and quench depths. For a range of final quench temperatures, our analyses, via finite-size scaling and other state-of-the-art methods, show that the growth follows the Lifshitz-Slyozov behavior, expected for a diffusive mechanism, irrespective of the number of components. We show that the growth for different $q$ values and quench temperatures, in finite systems, can be described by a universal scaling function with a nonuniversal metric factor, originating from the differences in the amplitudes. We also demonstrate the morphological and kinetic equivalence between a $q$-component equal proportion mixture and an off-critical binary mixture, in the framework of the Ising model, with relative concentration of the minority component in the latter being ${x}_{c}=1/q$.

Via computer simulations we study kinetics of pattern formation in a two-dimensional active matter system. Self-propulsion in our model is incorporated via the Vicsek-like activity, i.e., particles have the tendency of aligning their velocities with the average directions of motion of their neighbors. In addition to this dynamic or active interaction, there exists passive inter-particle interaction in the model for which we have chosen the standard Lennard-Jones form. Following quenches of homogeneous configurations to a point deep inside the region of coexistence between high and low density phases, as the systems exhibit formation and evolution of particle-rich clusters, we investigate properties related to the morphology, growth and aging. A focus of our study is on the understanding of the effects of structure on growth and aging. To quantify the latter we use the two-time order-parameter autocorrelation function. This correlation, as well as the growth, is observed to follow power-law time dependence, qualitatively similar to the scaling behavior reported for passive systems. The values of the exponents have been estimated and discussed by comparing with the previously obtained numbers for other dimensions as well as with the new results for the passive limit of the considered model. We have also presented results on the effects of temperature on the activity mediated phase separation., Comment: 10 pages, 10 figures

Via event-driven molecular dynamics simulations we study kinetics of clustering in assemblies of inelastic particles in various space dimensions. We consider two models, viz., the ballistic aggregation model (BAM) and the freely cooling granular gas model (GGM), for each of which we quantify the time dependence of kinetic energy and average mass of clusters (that form due to inelastic collisions). These quantities, for both the models, exhibit power-law behavior, at least in the long time limit. For the BAM, corresponding exponents exhibit strong dimension dependence and follow a hyperscaling relation. In addition, in the high packing fraction limit the behavior of these quantities become consistent with a scaling theory that predicts an inverse relation between energy and mass. On the other hand, in the case of the GGM we do not find any evidence for such a picture. In this case, even though the energy decay, irrespective of packing fraction, matches quantitatively with that for the high packing fraction picture of the BAM, it is inversely proportional to the growth of mass only in one dimension, and the growth appears to be rather insensitive to the choice of the dimension, unlike the BAM.

Following quenches from random initial configurations to zero temperature, we study aging during evolution of the ferromagnetic (nonconserved) Ising model towards equilibrium, via Monte Carlo simulations of very large systems, in space dimensions $d=2$ and $3$. Results for the two-time autocorrelations, obtained by using different acceptance probabilities for the spin-flip trial moves, are in agreement with each other. We demonstrate the scaling of this quantity with respect to $\ell/\ell_w$, where $\ell$ and $\ell_w$ are the average domain sizes at $t$ and $t_w$ $(\leqslant t)$, the observation and waiting times, respectively. The scaling functions are shown to be of power-law type for $\ell/\ell_{w} \rightarrow \infty$. The exponents of these power-laws have been estimated via the finite-size scaling analyses and discussed with reference to the available results from non-zero temperatures. While in $d=2$ we do not observe any temperature dependence, in the case of $d=3$ the outcome for quench to zero temperature is very different from the available results for high temperature and violates a lower bound, which we explain via structural consideration. We also present results on the freezing phenomena that this model exhibits at zero temperature. Furthermore, from simulations of extremely large system, thereby avoiding the freezing effect, it has been confirmed that the growth of average domain size in $d=3$, that remained a puzzle in the literature, follows the Lifshitz-Allen-Cahn law in the asymptotic limit.

Results from Monte Carlo simulations of wall-attached droplets in the three-dimensional Ising lattice gas model and in a symmetric binary Lennard-Jones fluid, confined by antisymmetric walls, are analyzed, with the aim to estimate the dependence of the contact angle $(\Theta)$ on the droplet radius $(R)$ of curvature. Sphere-cap shape of the wall-attached droplets is assumed throughout. An approach, based purely on "thermodynamic" observables, e.g., chemical potential, excess density due to the droplet, etc., is used, to avoid ambiguities in the decision which particles belong (or do not belong, respectively) to the droplet. It is found that the results are compatible with a variation $[\Theta(R)-\Theta_{\infty}] \propto 1/R$, $\Theta_{\infty}$ being the contact angle in the thermodynamic limit ($R=\infty$). The possibility to use such results to estimate the excess free energy related to the contact line of the droplet, namely the line tension, at the wall, is discussed. Various problems that hamper this approach and were not fully recognized in previous attempts to extract the line tension are identified. It is also found that the dependence of wall tensions on the difference of chemical potential of the droplet from that at the bulk coexistence provides effectively a change of the contact angle of similar magnitude. The simulation approach yields precise estimates for the excess density due to wall-attached droplets and the corresponding free energy excess, relative to a system without a droplet at the same chemical potential. It is shown that this information suffices to estimate nucleation barriers, not affected by ambiguities on droplet shape, contact angle and line tension., Comment: 18 pages, 11 figures

We review the understanding of the kinetics of fluid phase separation in various space dimensions. Morphological differences, percolating or disconnected domains, based on overall composition in a binary liquid or on density in a vapor–liquid system, are discussed. Depending upon the morphology, various possible mechanisms for domain growth are pointed out and discussions of corresponding theoretical predictions are provided. On the computational front, useful models and simulation methodologies are presented. Theoretically predicted growth laws have been tested via molecular dynamics simulations of vapor–liquid transitions. In the case of a disconnected structure, the mechanism has been confirmed directly.

We review a few simulation methods and results related to the structure and non-equilibrium dynamics in the coexistence region of immiscible symmetric binary fluids, in bulk as well as under confinement, with special emphasis on the latter. Monte Carlo methods to estimate interfacial tensions for flat and curved interfaces have been discussed. The latter, combined with a thermodynamic integration technique, provides contact angles for coexisting fluids attached to the wall. For such three-phase coexistence, results for the line tension are also presented. For the kinetics of phase separation, various mechanisms and corresponding theoretical expectations have been discussed. A comparative picture between the domain growth in bulk and confinement (including thin-film and semi-infinite geometry) has been presented from molecular dynamics simulations. Applications of finite-size scaling technique have been discussed in both equilibrium and non-equilibrium contexts.

Via molecular dynamics simulations, we study kinetics in a Vicsek-like phase-separating active matter model. Quantitative results, for isotropic bicontinuous pattern, are presented on the structure, growth, and aging. These are obtained via the two-point equal-time density-density correlation function, the average domain length, and the two-time density autocorrelation function. Both the correlation functions exhibit basic scaling properties, implying self-similarity in the pattern dynamics, for which the average domain size exhibits a power-law growth in time. The equal-time correlation has a short distance behavior that provides reasonable agreement between the corresponding structure factor tail and the Porod law. The autocorrelation decay is a power-law in the average domain size. Apart from these basic similarities, the overall quantitative behavior of the above-mentioned observables is found to be vastly different from those of the corresponding passive limit of the model which also undergoes phase separation. The functional forms of these have been quantified. An exceptionally rapid growth in the active system occurs due to fast coherent motion of the particles, mean-squared-displacements of which exhibit multiple scaling regimes, including a long time ballistic one.

Via a combination of molecular dynamics (MD) simulations and finite-size scaling (FSS) analysis, we study dynamic critical phenomena for the vapor-liquid transition in a three dimensional Lennard-Jones system. The phase behavior of the model, including the critical point, have been obtained via the Monte Carlo simulations. The transport properties, viz., the bulk viscosity and the thermal conductivity, are calculated via the Green-Kubo relations, by taking inputs from the MD simulations in the microcanonical ensemble. The critical singularities of these quantities are estimated via the FSS method. The results thus obtained are in nice agreement with the predictions of the dynamic renormalization group and mode-coupling theories., 9 pages, 11 figures

We study far-from-equilibrium dynamics in models of freely cooling granular gas and ballistically aggregating compact clusters. For both the cases, from event-driven molecular dynamics simulations, we have presented detailed results on structure and dynamics in space dimensions d=1 and 2. Via appropriate analyses it has been confirmed that the ballistic aggregation mechanism applies in d=1 granular gases as well. Aging phenomena for this mechanism, in both the dimensions, have been studied via the two-time density autocorrelation function. This quantity is demonstrated to exhibit scaling property similar to that in the standard phase transition kinetics. The corresponding functional forms have been quantified and the outcomes have been discussed in connection with the structural properties. Our results on aging establish a more complete equivalence between the granular gas and the ballistic aggregation models in d=1.

We present results from molecular dynamics simulations for the non-equilibrium evolution of a binary fluid in the presence of a wetting surface. We study the pattern dynamics which results when a homogeneous fluid mixture is quenched to temperatures both above and below the critical temperature. Our extensive computer simulation results are in agreement with arguments based on Ginzburg-Landau theory.

Dynamics of ordering in Ising model, following quench to zero temperature, have been studied via Glauber spin-flip Monte Carlo simulations in space dimensions $d=2$ and $3$. One of the primary objectives has been to understand phenomena associated with the persistent spins, viz., time decay in the number of unaffected spins, growth of the corresponding pattern and its fractal dimensionality, for varying correlation length in the initial configurations, prepared at different temperatures, at and above the critical value. It is observed that the fractal dimensionality and the exponent describing the power-law decay of persistence probability are strongly dependent upon the relative values of nonequilibrium domain size and the initial equilibrium correlation length. Via appropriate scaling analyses, these quantities have been estimated for quenches from infinite and critical temperatures. The above mentioned dependence is observed to be less pronounced in higher dimension. In addition to these findings for the local persistence, we present results for the global persistence as well. Further, important observations on the standard domain growth problem are reported. For the latter, a controversy in $d=3$, related to the value of the exponent for the power-law growth of the average domain size with time, has been resolved., 10 pages, 16 figures

We review the understanding of the kinetics of fluid phase separation in various space dimensions. Morphological differences, percolating or disconnected domains, based on overall composition in a binary liquid or on density in a vapor–liquid system, are discussed. Depending upon the morphology, various possible mechanisms for domain growth are pointed out and discussions of corresponding theoretical predictions are provided. On the computational front, useful models and simulation methodologies are presented. Theoretically predicted growth laws have been tested via molecular dynamics simulations of vapor–liquid transitions. In the case of a disconnected structure, the mechanism has been confirmed directly.

Kinetics of separation between the low and high density phases in a single component Lennard-Jones model has been studied via molecular dynamics simulations, at a very low temperature, in the space dimension $d=2$. For densities close to the vapor (low density) branch of the coexistence curve, disconnected clusters of the high density phase exhibit ballistic motion, the kinetic energy distribution of the clusters being closely Maxwellian. Starting from nearly circular shapes, at the time of nucleation, these clusters grow via sticky collisions, gaining filament-like nonequilibrium structure at late times, with a very low fractal dimensionality. The origin of the latter is shown to lie in the low mobility of the constituent particles, in the corresponding cluster reference frame, due to the (quasi-long-range) crystalline order. Standard self-similarity in the domain pattern, typically observed in kinetics of phase transitions, is found to be absent in this growth process. This invalidates the common method, that provides a growth law same as in immiscible solid mixtures, of quantifying growth. An appropriate alternative approach, involving the fractality in the structure, quantifies the growth of the characteristic "length" to be a power-law with time, the exponent being surprisingly high. The observed growth law has been derived via a nonequilibrium kinetic theory., Comment: 5 pages, 4 figures

We study phase ordering dynamics in the three-dimensional nearest-neighbor Ising model, following rapid quenches from infinite to zero temperature. Results on various aspects, viz., domain growth, persistence, aging and pattern, have been obtained via the Glauber Monte Carlo simulations of the model on simple cubic lattice. These are analyzed via state-of-the-art methods, including the finite-size scaling, and compared with those for quenches to a temperature above the roughening transition. Each of these properties exhibit remarkably different behavior at the above mentioned final temperatures. Such a temperature dependence is absent in the two-dimensional case for which there is no roughening transition.

For an understanding of interfacial phenomena of fluids on the nanoscale a detailed knowledge of the excess free energies of fluids due to walls is required, as well as of the interfacial tension between coexisting fluid phases. A description of simulation approaches to solve this task is given for a suitable model binary (A + B) fluid. Sampling the order parameter distribution of the system without walls, the curvature dependent and flat interfacial tensions of coexisting ‘bulk’ phases is extracted. In a thin film geometry, the difference in wall free energies is found via a new thermodynamic integration method. Thus the contact angle θ of macroscopic droplets is estimated from Young's equation, for varying interactions between the fluid particles and the walls, which compares well with direct observations of inclined interfaces in ultrathin slit pores. Studying two-phase situations where a wall-attached droplet exists in the slit pore in thermal equilibrium, the excess free energy due to the droplet is ...

Behavior of two-time autocorrelation during the phase separation in solid binary mixtures are studied via numerical solutions of the Cahn-Hilliard equation as well as Monte Carlo simulations of the Ising model. Results are analyzed via state-of-the-art methods, including the finite-size scaling technique. Full forms of the autocorrelation in space dimensions $2$ and $3$ are obtained empirically. The long time behavior are found to be power-law type, with exponents unexpectedly higher than the ones for the ferromagnetic ordering. Both Chan-Hilliard and Ising models provide results consistent with each other., Comment: 13 pages, 5 figures

We study the dynamics of ordering in ferromagnets via Monte Carlo simulations of the Ising model, employing the Glauber spin-flip mechanism, in space dimensions d = 2 and 3, on square and simple cubic lattices. Results for the persistence probability and the domain growth are discussed for quenches to various temperatures (T f ) below the critical one (T c ), from different initial temperatures T i ≥ T c . In long time limit, for T i >T c , the persistence probability exhibits power-law decay with exponents θ ≃ 0.22 and ≃ 0.18 in d = 2 and 3, respectively. For finite T i , the early time behavior is a different power-law whose life-time diverges and exponent decreases as T i → T c . The two steps are connected via power-law as a function of domain length and the crossover to the second step occurs when this characteristic length exceeds the equilibrium correlation length at T = T i . T i = T c is expected to provide a new universality class for which we obtain θ ≡ θ c ≃ 0.035 in d = 2 and ≃0.105 in d = 3. The time dependence of the average domain size l, however, is observed to be rather insensitive to the choice of T i .

We study equilibrium dynamics of a symmetrical binary Lennard-Jones fluid mixture near its consolute criticality. Molecular dynamics simulation results for shear viscosity, $\eta$, from microcanonical ensemble are compared with those from canonical ensemble with various thermostats. It is observed that Nos\'{e}-Hoover thermostat is a good candidate for this purpose and so, is adopted for the quantification of critical singularity of $\eta$, to avoid temperature fluctuation (or even drift) that is often encountered in microcanonical simulations. Via finite-size scaling analysis of our simulation data, thus obtained, we have been able to quantify even the weakest anomaly, of all transport properties, that shear viscosity exhibits and confirm the corresponding theoretical prediction., Comment: 6 pages, 6 figures

Nonequilibrium dynamics in Ising and Ginzburg-Landau models were studied for a nonconserved order parameter that mimics ordering in ferromagnets. The focus was on the understanding of the decay of the two time (t, t(w); ttw) order-parameter correlation function. For this quantity, a full form has been obtained empirically which, for t ≫ t(w), provides a power-law ∼ (ℓ/ℓ(w))(-λ), ℓ and ℓ(w) being the characteristic lengths at t and tw, respectively. This empirical form was used for a finite-size scaling analysis to obtain the exponent λ in space dimensions d = 2 and 3. Our estimates of λ and understanding of the finite-size effects, for the models considered, provide useful information on the relevance of thermal noise. The values of λ obtained are in good agreement with the predictions of a theory based on Gaussian auxiliary field ansatz.

A Lennard–Jones model of a binary (AB) dense liquid with a symmetrical miscibility gap is investigated by means of computer simulation methods. Semigrand-canonical Monte Carlo simulations yield the phase diagram in the T–x plane (T: temperature, x: concentration of A or B particles), as well as equilibrated configurations at coexistence. Then, we undertake molecular dynamics simulations which use these configurations to determine static properties (isothermal compressibility κ T , and concentration susceptibility χ), as well as the shear and bulk viscosities ηs and ηB, respectively. The latter quantities are calculated along a path approaching the coexistence line from high temperatures in the one-phase region and ending at a state at the coexistence line about 15% below the critical point. We find that κ T and χ increase significantly near the coexistence line, reflecting the vicinity of the critical point. Whereas η s exhibits a weak temperature-dependence, ηB increases significantly near the coexistenc...

We present results from a granular dynamics study of the nonequilibrium behavior of a freely evolving inelastic granular gas. The velocity and density fields exhibit complex pattern formation, which is reminiscent of phase-ordering systems. At early times, the density field stays approximately uniform and the system is said to be in a homogeneous cooling state. However, at later times, the density field undergoes clustering, and evolves into an inhomogeneous cooling state (ICS). We characterize the nonlinear evolution of the density and velocity fields in the ICS by invoking analogies from studies of phase ordering dynamics.

Via Monte Carlo simulations we study pattern and aging during coarsening in nonconserved nearest neighbor Ising model, following quenches from infinite to zero temperature, in space dimension $d=3$. The decay of the order-parameter autocorrelation function is observed to obey a power-law behavior in the long time limit. However, the exponent of the power-law, estimated accurately via a state-of-art method, violates a well-known lower bound. This surprising fact has been discussed in connection with a quantitative picture of the structural anomaly that the 3D Ising model exhibits during coarsening at zero temperature. These results are compared with those for quenches to a temperature above that of the roughening transition., Comment: 15 pages, 6 figures

Results for the kinetics of vapor-liquid phase transition have been presented from the molecular dynamics simulations of a single component two-dimensional Lennard-Jones fluid. The phase diagram for the model, primary prerequisite for this purpose, has been obtained via the Monte Carlo simulations. Our focus is on the region very close to the vapor branch of the coexistence curve. Quenches to such region provide morphology that consists of disconnected circular liquid clusters in the vapor background. We identified that these clusters exhibit diffusive motion and grow via sticky collisions among them. The growth follows power-law behavior with time, exponent of which is found to be in nice agreement with a theoretical prediction., Comment: 7 pages, 8 figures

We present comprehensive molecular dynamics results for phase-separation kinetics of fluids in a porous medium. This system is modeled by a symmetric Lennard-Jones fluid mixture with a quenched random field. The presence of disorder slows down domain growth from power-law to a logarithmic form. It also modifies the correlation functions and structure factors which characterize the morphology. In particular, the structure-factor tail shows a non-Porod behavior, which is the consequence of scattering from rough interfaces.

Macrophages are known to produce significant amount of lipoprotein-associated phospholipase A2 (Lp-PLA2). In human plasma Lp-PLA2 circulates in association with low- and high-density lipoproteins (LDL and HDL), where LDL-associated Lp-PLA2 was found to be associated with atherosclerosis lesions. Studies have also suggested that LDL and the modified forms of LDL such as oxidized LDL (oxLDL) and glycated LDL (gLDL), and also apolipoprotein E (apoE) isoforms, are also found to be associated with Lp-PLA2 for initiation and progression of vascular lesions. Additionally, Chlamydia pneumoniae infection can increase Lp-PLA2 activity in the macrophages of atherosclerotic plaque. In adolescents, Lp-PLA2 changes occur with obesity and it shows important association with markers of cardiovascular disorder. Lp-PLA2 levels can be lowered by two main pharmacologic interventions—indirectly, by lowering LDL, or directly, by lowering Lp-PLA2 activity. Notably, darapladib (a product of GlaxoSmithKline) is now considered as an important therapeutic agent to inhibit Lp-PLA2 activity. However, some studies are still in progress to determine its pharmacokinetics and to prove it as a safe drug.

Using a hydrodynamics preserving thermostat, we present extensive molecular dynamics simulation results for the kinetics of phase separation in a model binary fluid confined inside a cylindrical nanopore with neutral wall. We observe the formation of a striped pattern, where A -rich and B -rich domains appear alternately along the axis of the cylinder. For a wide range of diameters of the cylinders, the growth of the pattern freezes and does not lead to complete phase separation. Prior to freezing, the growth of these stripes passes through two power-law regimes. The early-time regime is related to the Lifshitz-Slyozov diffusive mechanism and the estimated value of the exponent for the later-time regime matches well with that for the inertial hydrodynamic growth in three-dimensional fluid systems. Appropriate arguments have been provided to justify the observations. Furthermore, our results show that the length of the cylinder does not seem to affect the average axial length of the frozen patterns. However, the latter exhibits a linear dependence on the diameter of the cylinder.

The bubble model is widely used for the analysis of the decay characteristics of the positronium atom in liquids. However, according to some authors this description is inappropriate in the case of polar liquids with high surface tension. It has been advocated that for such media, rather than employing the value of the bulk surface tension (which appears as a parameter in the model), one should incorporate the notion of a transition layer between the liquid phase and the cavity that encloses the positronium. Accordingly, the usual bubble model with sharp boundaries is modified in the present work through the introduction of a diffusivity in the bubble surface, thus developing the proper setting (without involving any extra free parameters) such that liquids with high surface tension may also be meaningfully discussed in this context and confronted with experimental data.

Results from the state-of-the-art molecular dynamics simulations are presented for both equilibrium and nonequilibrium dynamics following vapor-liquid transition in a single component Lennard-Jones system. We have fixed the overall density close to the vapor-branch of the coexistence curve so that the liquid phase forms droplet structure in the background of vapor phase. In the equilibrium case, the motion of a single droplet is studied in both microcanonical and canonical ensembles, in the latter case a hydrodynamics preserving Nos\'{e}-Hoover thermostat was used to control the temperature. The droplet nucleation, motion, collision and coalescence dynamics in the nonequilibrium case were studied in the canonical ensemble with Nos\'{e}-Hoover thermostat. There it was observed that the average droplet volume grows linearly with time. Between two successive collisions, the size of the droplets remain same even though all the constituent particles do not move with the droplets \textminus some leave, others join. It is seen that the number of original particles in a droplet decays exponentially fast. Results from a liquid-liquid transition are also presented in the equilibrium context. Dynamics of droplets in equilibrium appears to be at variant with the nonequilibrium case., Comment: 14 figures, 10 pages

Aging in kinetics of three different phase transitions, viz., magnetic, binary solid and single component fluid, have been studied via Monte Carlo and molecular dynamics simulations in three space dimensions with the objective of identifying the effects of order-parameter conservation and hydrodynamics. We observe that the relevant autocorrelations exhibit power-law decay in ferromagnet and binary solid but with different exponents. At early time fluid autocorrelation function nicely follows that of binary solid, the order parameter being conserved for both of them, as opposed to a ferromagnet. At late time the fluid data crosses over to an exponential decay which we identify as a hydrodynamic effect and provide analytical justification for this behavior., 4 pages, 4 figures

Finite-size effects in systems with diverging characteristic lengthscale have been addressed via state-of-the-art Monte Carlo and molecular dynamics simulations of various models exhibiting solid-solid, liquid-liquid and vapor-liquid transitions. Our simulations, combined with the appropriate application of finite-size scaling theory, confirm various non-trivial singularities in equilibrium dynamic critical phenomena and non-equilibrium domain coarsening phenomena, as predicted by analytical theories. We convincingly demonstrate that the finite-size effects in the domain growth problems, with conserved order parameter dynamics, is weak and universal, irrespective of the transport mechanism. This result is strikingly different from the corresponding effects in critical dynamics. In critical phenomena, difference in finite-size effects between statics and dynamics is also discussed., Comment: 6 pages, 5 figures

Results for the kinetics of vapor-liquid transitions, following temperature quenches with different densities, are presented from the molecular dynamics simulations of a Lennard-Jones system. For critical density, bicontinuous liquid and vapor domains are observed which grow with time obeying the prediction of hydrodynamic mechanism. On the other hand, for quenches with density significantly below the critical one, phase separation progresses via nucleation and growth of liquid droplets. In the latter case, Brownian diffusion and collision mechanism for the droplet growth is confirmed. We also discuss the possibility of inter-droplet interaction leading to a different amplitude in the growth law. Arguments for faster growth, observed at early time, are also provided., Comment: 4 pages, 5 figures

With the objective of demonstrating usefulness of thermostats in the study of dynamic critical phenomena in fluids, we present results for transport properties in a binary Lennard-Jones fluid that exhibits liquid-liquid phase transition. Results from the molecular dynamics simulations in canonical ensemble, with various thermostats, are compared with those from microcanonical ensemble. It is observed that the Nos\'{e}-Hoover and dissipative particle dynamics thermostats are useful for the calculations of mutual diffusivity and shear viscosity. The Nos\'{e}-Hoover thermostat, however, appears inadequate for the study of bulk viscosity., Comment: 5 pages, 4 figures in European Physical Journal E 2015

Kinetics of phase separation in a three dimensional single-component Lennard-Jones fluid, that exhibits vapor-liquid transition, is studied via molecular dynamics simulations after quenching homogeneous systems, of different overall densities, inside the coexistence region. For densities close to the vapor branch of the coexistence curve, phase separation progresses via nucleation of liquid droplets and collisions among them. This is different from the evaporation-condensation mechanism proposed by Lifshitz and Slyozov, even though both lead to power-law growth of average domain size, as a function of time, with an exponent $\alpha=1/3$. Beyond a certain threshold value of the overall density, we observe elongated, percolating domain morphology which suddenly enhances the value of $\alpha$. These results are consistent with some existing theoretical expectations., Comment: 10 pages, 13 figures

We present results for structure and dynamics of mixtures of active and passive particles, from molecular dynamics (MD) simulations and integral equation theory (IET) calculations, for a physically motivated model. The perfectly passive limit of the model corresponds to the phase-separating Asakura-Oosawa model for colloid-polymer mixtures in which, for the present study, the colloids are made self-propelling by introducing activity in accordance with the well known Vicsek model. Such activity facilitates phase separation further, as confirmed by our MD simulations and IET calculations. Depending upon the composition of active and passive particles, the diffusive motion of the active species can only be realized at large time scales. Despite this, we have been able to construct an equilibrium approach to obtain the structural properties of such inherently out-of-equilibrium systems. In this method, effective inter-particle potentials were constructed via IET by taking structural inputs from the MD simulations of the active system. These potentials in turn were used in passive MD simulations, results from which are observed to be in fair agreement with the original ones.