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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

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

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 ${x}_{c}=1/q$.

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 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 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

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 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 .

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...

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

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

We study diffusive dynamics of phase separation in a binary mixture, following critical quench, both in spatial dimensions $d=2$ and $d=3$. Particular focus in this work is to obtain information about effects of system size and correction to the growth law via appropriate application of finite-size scaling method to the results obtained from Kawasaki exchange Monte Carlo simulation of Ising model. Observations of only weak size effects and very small correction to scaling in the growth law are significant. The methods used in this work and information thus gathered will be of paramount importance in the study of kinetics of phase separation in fluids and other problems of growing length scale. We also provide detailed discussion on standard methods of understanding simulation results which may lead to inappropriate conclusions., 11 pages, 12 figures

Excess contributions to the free energy due to interfaces occur for many problems encountered in the statistical physics of condensed matter when coexistence between different phases is possible (e.g. wetting phenomena, nucleation, crystal growth, etc.). This article reviews two methods to estimate both interfacial free energies and line tensions by Monte Carlo simulations of simple models, (e.g. the Ising model, a symmetrical binary Lennard-Jones fluid exhibiting a miscibility gap, and a simple Lennard-Jones fluid). One method is based on thermodynamic integration. This method is useful to study flat and inclined interfaces for Ising lattices, allowing also the estimation of line tensions of three-phase contact lines, when the interfaces meet walls (where "surface fields" may act). A generalization to off-lattice systems is described as well. The second method is based on the sampling of the order parameter distribution of the system throughout the two-phase coexistence region of the model. Both the interface free energies of flat interfaces and of (spherical or cylindrical) droplets (or bubbles) can be estimated, including also systems with walls, where sphere-cap shaped wall-attached droplets occur. The curvature-dependence of the interfacial free energy is discussed, and estimates for the line tensions are compared to results from the thermodynamic integration method. Basic limitations of all these methods are critically discussed, and an outlook on other approaches is given.

Results for transport properties, in conjunction with phase behavior and thermodynamics, are presented at the criticality of a binary Lennard-Jones fluid from Monte Carlo and molecular dynamics simulations. Evidence for much stronger finite-size effects in dynamics compared to statics has been demonstrated. Results for bulk viscosity are the first in the literature that quantifies critical divergence via appropriate finite-size scaling analysis. Our results are in accordance with the predictions of mode-coupling and dynamic renormalization group theoretical calculations., 4 pages, 4 figures

We present results from a study of finite-size effect in the kinetics of domain growth with conserved order parameter for a critical quench. Our observation of a weak size effect is a significant and surprising result. For diffusive dynamics, appropriate scaling analysis of Monte Carlo results obtained for small systems using a two-dimensional Ising model also shows that the correction to the expected Lifshitz-Slyozov law for the domain growth is very small. The methods used in this work to understand the growth dynamics should find application in other nonequilibrium systems with increasing length scales.

When a phase-separated binary ($A+B$) mixture is exposed to a wall, that preferentially attracts one of the components, interfaces between A-rich and B-rich domains in general meet the wall making a contact angle $\theta$. Young's equation describes this angle in terms of a balance between the $A-B$ interfacial tension $\gamma_{AB}$ and the surface tensions $\gamma_{wA}$, $\gamma_{wB}$ between, respectively, the $A$- and $B$-rich phases and the wall, $\gamma _{AB} \cos \theta =\gamma_{wA}-\gamma_{wB}$. By Monte Carlo simulations of bridges, formed by one of the components in a binary Lennard-Jones liquid, connecting the two walls of a nanoscopic slit pore, $\theta$ is estimated from the inclination of the interfaces, as a function of the wall-fluid interaction strength. The information on the surface tensions $\gamma_{wA}$, $\gamma_{wB}$ are obtained independently from a new thermodynamic integration method, while $\gamma_{AB}$ is found from the finite-size scaling analysis of the concentration distribution function. We show that Young's equation describes the contact angles of the actual nanoscale interfaces for this model rather accurately and location of the (first order) wetting transition is estimated., Comment: 6 pages, 6 figures

A brief review of the application of Monte Carlo and Molecular Dynamics methods to the study of the phase behavior of condensed‐matter systems is given, focusing on the binary symmetric Lennard‐Jones mixture as an example. Phase transitions of fluids are conveniently studied by Monte Carlo simulation, applying a statistical ensemble which allows the sampling of the order parameter distribution, analysis of which is done by finite‐size scaling methods. Having located the critical point with very good accuracy by the cumulant intersection method, the expected Ising critical behavior is confirmed. Analysis of the order parameter distribution in the two‐phase coexistence region allows to extract the interface tension of both flat interfaces and of spherical droplets. Using well equilibrated configurations from the Monte Carlo runs as initial states for microcanonical Molecular Dynamics runs, also the dynamic critical behavior can be successfully analyzed.

A symmetrical binary, A+B Lennard-Jones mixture is studied by a combination of semi-grandcanonical Monte Carlo (SGMC) and Molecular Dynamics (MD) methods near a liquid-liquid critical temperature $T_c$. Choosing equal chemical potentials for the two species, the SGMC switches identities (${\rm A} \to {\rm B} \to {\rm A}$) to generate well-equilibrated configurations of the system on the coexistence curve for $TT_c$. A finite-size scaling analysis of the concentration susceptibility above $T_c$ and of the order parameter below $T_c$ is performed, varying the number of particles from N=400 to 12800. The data are fully compatible with the expected critical exponents of the three-dimensional Ising universality class. The equilibrium configurations from the SGMC runs are used as initial states for microcanonical MD runs, from which transport coefficients are extracted. Self-diffusion coefficients are obtained from the Einstein relation, while the interdiffusion coefficient and the shear viscosity are estimated from Green-Kubo expressions. As expected, the self-diffusion constant does not display a detectable critical anomaly. With appropriate finite-size scaling analysis, we show that the simulation data for the shear viscosity and the mutual diffusion constant are quite consistent both with the theoretically predicted behavior, including the critical exponents and amplitudes, and with the most accurate experimental evidence., Comment: 35 pages, 13 figures

Binary Fluids that exhibit a miscibility gap are ubiquitous in nature (glass melts, polymer solutions and blends, mixtures of molten metals, etc.) and exhibit a delicate interplay between static and dynamic properties. This is exemplified for a simple model system, the symmetrical AB Lennard-Jones mixture. It is shown how semigrandcanonical Monte Carlo methods, that include A→B (B→A) identity switches as Monte Carlo moves, can yield the phase diagram, the interfacial tension between coexisting phases, and various pair correlation functions and structure factors. In addition to the build-up of long-ranged concentration correlations near the critical point, unmixing is also accompanied by the build-up of subtle structural features on very small length scales (less than the Lennard-Jones diameters).

Static and dynamic structure factors and various transport coefficients are computed for a Lennard-Jones model of a binary fluid (A,B) with a symmetrical miscibility gap, varying both temperature and relative concentration of the mixture. The model is first equilibrated by a semi-grandcanonical Monte Carlo method, choosing the temperature and chemical potential difference $\Delta \mu$ between the two species as the given independent variables. Varying for $\Delta \mu=0$ the temperature and particle number $N$ over a wide range, the location of the coexistence curve in the thermodynamic limit is estimated. Well-equilibrated configurations from these Monte Carlo runs are used as initial states for microcanonical Molecular Dynamics runs, in order to study the microscopic structure and the behavior of transport coefficients as well as dynamic correlation functions along the coexistence curve. Dynamic structure factors $S_{\alpha \beta} (q,t)$ (and the corresponding static functions $S_{\alpha \beta} (q)$) are recorded ($\alpha, \beta, \in$ A,B), $q$ being the wavenumber and $t$ the time, as well as the mean square displacements of the particles (to obtain the self-diffusion constants $D_{\rm A}$, $D_{\rm B}$) and transport coefficients describing collective transport, such as the interdiffusion constant and the shear viscosity. The minority species is found to diffuse a bit faster than the majority species. Despite the presence of strong concentration fluctuations in the system the Stokes-Einstein relation is a reasonable approximation., Comment: 33 pages, 14 figures

We study the dynamics of phase separation in multicomponent mixtures through Monte Carlo simulations of the q-state Potts model with conserved kinetics. We use the Monte Carlo renormalization-group method to investigate the asymptotic regime. The domain growth law is found to be consistent with the Lifshitz-Slyozov law, L(t) equivalent to t(1/3) (where t is time), regardless of the value of q. We also present results for the scaled correlation functions and domain-size distribution functions for a range of q values.

We use Monte Carlo and molecular dynamics simulations to study phase behavior and transport properties in a symmetric binary fluid where particles interact via Lennard-Jones potential. Our results for the critical behavior of collective transport properties, with particular emphasis on bulk viscosity, is understood via appropriate application of finite-size scaling technique. It appears that the critical enhancements in these quantities are visible far above the critical point. This result is consistent with an earlier report from computer simulations where, however, the authors do not quantify the critical singularity., Comment: 10 pages, 11 figures

We present results for the kinetics of phase separation in solid binary mixtures ($A_1+A_2$) from Monte Carlo simulations of the Ising model in two dimensions. The simulation results are understood via appropriate application of the finite-size scaling theory. At moderately high temperatures, for symmetric $(50:50)$ compositions of $A_1$ and $A_2$ particles the average size of the domains exhibit power-law growth with the exponent having the Lifshitz-Slyozov value of 1/3 from very early time. However, our analysis shows that for low enough temperatures, the growth exponent at early time is smaller than the Lifshitz-Slyozov value. For composition dependence, we find that at moderate temperature, even for extreme off-critical composition, curvature dependent correction to the growth law is weak which is counterintuitive in this case that gives rise to droplet morphology. This is however consistent with the recent understanding on curvature dependence of surface tension. Results from rather general studies on the finite-size effects with the variations of temperature and composition have also been presented., Comment: 11pages, 15 figures