相关论文: Representability problems for coarse-grained water…
Coarse-grained (CG) models are often parametrized to reproduce one-dimensional structural correlation functions of an atomically-detailed model along the degrees of freedom governing each interaction potential. While cross correlations…
Dynamics of a coarse-grained model for the room-temperature ionic liquid, 1-ethyl-3-methylimidazolium hexafluorophosphate, couched in the united-atom site representation are studied via molecular dynamics simulations. The dynamically…
Despite the apparent success of ideal hydrodynamics in describing the elliptic flow data which have been produced at Brookhaven National Lab's Relativistic Heavy Ion Collider, one lingering question remains: is the use of ideal…
Liquid water is fundamentally important, and its accurate computer simulation has been the driving force for myriad methodological developments. Ab initio molecular dynamics with forces obtained from density functional theory (DFT) is now a…
Mesoscopic particle based fluid models, such as dissipative particle dynamics, are usually assumed to be coarse-grained representations of an underlying microscopic fluid. A fundamental question is whether there exists a map from…
In simulations of a water-like model (ST2) that exhibits a liquid-liquid phase transition, we test for the occurrence of a thermodynamic region in which the liquid can be modelled as a two-component mixture. We assign each molecule to one…
In this study, we present the original method for reconstructing the potential of interparticle interaction from statistically averaged structural data, namely, the radial distribution function of particles in many-particle system. This…
The ortho-to-para ratio (OPR) of H$_2$O is thought to be sensitive to the temperature of water formation. The OPR of H$_2$O is thus useful to study the formation mechanism of water. We investigate the OPR of water in the Orion PDR…
We set up and study a coupled problem on stationary non-isothermal flow of electrorheological fluids. The problem consist in finding functions of velocity, pressure and temperature which satisfy the motion equations, the condition of…
Structural and thermodynamic consistency of coarse-graining models across multiple length scales is essential for the predictive role of multi-scale modeling and molecular dynamic simulations that use mesoscale descriptions. Our approach is…
Phasons are collective low-energy modes that appear in disparate condensed matter systems such as quasicrystals, incommensurate structures, fluctuating charge density waves, and Moir\'e superlattices. They share several similarities with…
In this paper we derive an equation of state for liquid cesium based on a suggested potential function in accord to the characteristics large attraction and soft repulsion at the asymptotes of interaction potentials. By considering the…
Steady-state pair correlations between inelastic granular beads in a vertically shaken, quasi two-dimensional cell can be mapped onto the particle correlations in a truly two-dimensional reference fluid in thermodynamic equilibrium. Using…
Co$_3$O$_4$ is an important catalyst for the oxidation of organic molecules in the liquid phase. Still, understanding the atomistic details of Co$_3$O$_4$-water interfaces under operando conditions remains extremely challenging. While ab…
Using non-equilibrium molecular dynamics simulations, it has been recently demonstrated that water molecules align in response to an imposed temperature gradient, resulting in an effective electric field. Here, we investigate how thermally…
Among the many existing molecular models of water, the MB-pol many-body potential has emerged as a remarkably accurate model, capable of reproducing thermodynamic, structural, and dynamic properties across water's solid, liquid, and vapor…
This contribution briefly reviews some recent work demonstrating the partial breakdown of the colloidal fluid <--> atomic fluid analogy. The success of liquid state theory for atomic fluids stems in part from the van der Waals picture,…
We report the diffusion coefficient and viscosity of popular rigid water models: Two non polarizable ones (SPC/E with 3 sites, and TIP4P/2005 with 4 sites) and a polarizable one (Dang-Chang, 4 sites). We exploit the dependence of the…
Machine learning interatomic potentials (MLIPs) offer first-principles accuracy with reduced computational cost, but their transferability across different thermodynamic states remains questionable, particularly for fluid systems where…
It has been extensively demonstrated through first principles quantum mechanics calculations that water exhibits strong hydrogen bond cooperativity. Classical molecular simulation and statistical mechanics methods typically assume pairwise…