相关论文: Single-Speed Molecular Dynamics of Hard Parallel S…
We investigate the kinetics and the free energy landscape of the crystallization of hard spheres from a supersaturated metastable liquid though direct simulations and forward flux sampling. In this first paper, we describe and test two…
In this paper, we study the dynamics of the Bose-Hubbard model with the nearest-neighbor repulsion by using time-dependent Gutzwiller methods. Near the unit filling, the phase diagram of the model contains density wave (DW), supersolid (SS)…
Self-propelled particles can navigate complex environments, including viscous fluid interfaces with curved geometries. In this work, we study the emergent dynamics of a suspension of self-propelled particles confined to a stationary curved…
We present a systematic study of the self-diffusion coefficient for a fluid of particles interacting via the square-well pair potential by means of molecular dynamics simulations in the canonical (N,V,T) ensemble. The discrete nature of the…
The dynamics of two and five disk systems confined in a square has been studied using molecular dynamics simulations and compared with the predictions of transition state theory. We determine the partition functions Z and Z^\ddagger of…
The present work proposes an approach for fluid-solid and contact interaction problems including thermo-mechanical coupling and reversible phase transitions. The solid field is assumed to consist of several arbitrarily-shaped, undeformable…
We study a fluid of two-dimensional parallel hard squares in bulk and under confinement in channels, with the aim of evaluating the performance of Fundamental-Measure Theory (FMT). To this purpose, we first analyse the phase behaviour of…
In this work, we investigate the Bell-Lavis model using entropic simulations for several values of the energy parameters. The $T\times\mu$ phase diagram and the ground state configurations are analyzed thoroughly. Besides, we examine the…
In this paper we consider nonlinearly elastic, frame-indifferent, and singularly perturbed two-well models for materials undergoing solid-solid phase transitions in any space dimensions, and we perform a simultaneous passage to…
New proposals for the equation of state of four- and five-dimensional hard-hypersphere mixtures in terms of the equation of state of the corresponding monocomponent hard-hypersphere fluid are introduced. Such proposals (which are…
This is our current research perspective on models providing insight into statistical mechanics. It is necessarily personal, emphasizing our own interest in simulation as it developed from the National Laboratories' work to the worldwide…
Isomorphs are curves in the thermodynamic phase diagram of invariant excess entropy, structure, and dynamics, while pseudoisomorphs are curves of invariant structure and dynamics, but not of the excess entropy. The latter curves have been…
Stochastic models of reaction-diffusion systems are important for the study of biochemical reaction networks where species are present in low copy numbers or if reactions are highly diffusion limited. In living cells many such systems…
We revisit the sharp-interface continuum thermodynamics of two-phase multicomponent fluid systems with interfacial mass. Since the published work is not fully consistent, we provide a rigorous derivation of the local balance equations and…
For over 30 years, mode-coupling theory (MCT) has been the de facto theoretic description of dense fluids and the liquid-glass transition. MCT, however, is limited by its ad hoc construction and lacks a mechanism to institute corrections.…
We consider the overdamped dynamics of a paradigmatic long-range system of particles residing on the sites of a one-dimensional lattice, in the presence of thermal noise. The internal degree of freedom of each particle is a periodic…
We revisit the sharp-interface continuum thermodynamics of two-phase multicomponent fluid systems, accounting for partial mass and partial momentum balances both in the bulk phases and on the interface. This allows to describe the transfer…
We study the stability of solid- and supersolid (SS) phases of a three-dimensional spin- and a hardcore-Bose-Hubbard models on a body-centered cubic lattice. To see the quantum effects on the stability of the SS phase, we model the…
We study the non-equilibrium steady-states of a one-dimensional ($1D1V$) fluid in a finite space region of length $L$. Particles interact among themselves by multi-particle collisions and are in contact with two thermal-wall heat…
We compare the steady state velocity distributions from our three-dimensional inelastic hard sphere molecular dynamics simulation for homogeneously heated granular media, with the predictions of a mean field-type Enskog-Boltzmann equation…