相关论文: An improved coarse-grained model of solvation and …

We investigate the occurrence of waterlike thermodynamic and dynamic anomalous behavior in a one dimensional lattice gas model. The system thermodynamics is obtained using the transfer matrix technique and anomalies on density and…

Discrete particle simulations are widely used to study large-scale particulate flows in complex geometries where particle-particle and particle-fluid interactions require an adequate representation but the computational cost has to be kept…

Droplet impact in airflow environments is ubiquitous in nature and industry, making the understanding of this multiphase behavior crucial for technologies such as anti-icing and spray cooling. In this study, the dynamics of droplet impact…

We present a general class of unbiased improved estimators for physical observables in lattice gauge theory computations which significantly reduces statistical errors at modest computational cost. The error reduction techniques, referred…

By means of Monte Carlo computer simulations in the isothermal-isobaric ensemble, we investigated the interaction of a hydrophobic ligand with the hydrophobic surfaces of various curvatures (planar, convex and concave). A simple…

Accurate models of precipitation kinetics are essential to control and design structural materials. These models are highly sensitive to the thermodynamic description of precipitates. We use atomistic simulations of a model Fe-Cr system to…

We study a lattice model of attractive colloids. It is exactly solvable on sparse random graphs. As the pressure and temperature are varied it reproduces many characteristic phenomena of liquids, glasses and colloidal systems such as ideal…

The lattice Boltzmann method (LBM) has gained increasing popularity in incompressible viscous flow simulations, but it uses many more variables than necessary. This defect was overcome by a recent approach that solves the more actual…

Recent studies of the hydration of micro- and nanoscale solutes have demonstrated a strong {\it coupling} between hydrophobic, dispersion and electrostatic contributions, a fact not accounted for in current implicit solvent models. We…

A theoretical approach is developed to quantify hydrophobic hydration and interactions on a molecular scale, with the goal of gaining insight into the molecular origins of hydrophobic effects. The model is based on the fundamental relation…

Understanding intrusion and extrusion in nanoporous materials is a challenging multiscale problem of utmost importance for applications ranging from energy storage and dissipation to water desalination and hydrophobic gating in ion…

We present an energy conserving lattice Boltzmann model based on a crystallographic lattice for simulation of weakly compressible flows. The theoretical requirements and the methodology to construct such a model are discussed. We…

A lattice Boltzmann method (LBM) approach to the Charney-Hasegawa-Mima (CHM) model for adiabatic drift wave turbulence in magnetised plasmas, is implemented. The CHM-LBM model contains a barotropic equation of state for the potential, a…

The hydrophobic effect is the dominant force which drives a protein towards its native state, but its physics has not been thoroughly understood yet. We introduce an exactly solvable model of the solvation of non-polar molecules in water,…

We investigate a one-dimensional water-like lattice model with Van der Waals and hydrogen-bond interactions, allowing for particle number fluctuations through a chemical potential. The model, defined on a chain with periodic boundary…

We propose a lattice density-functional theory for {\it ab initio} quantum chemistry or physics as a route to an efficient approach that approximates the full configuration interaction energy and orbital occupations for molecules with…

The solvation of hydrophobic solutes in water is special because liquid and gas are almost at coexistence. In the common hypernetted chain approximation to integral equations, or equivalently in the homogenous reference fluid of molecular…

We calculate analytically the forces between two solvophobic solutes, considering a model system. We show that the effective interaction forces between two solvophobic solutes, mediated by the solvent, is attractive for short ranges, which…

This paper proposes a diffusive wetting model for the weakly-compressible smoothed particle hydrodynamics (WCSPH) method to simulate individual water entry/exit as well as the complete process from water entry to exit. The model is composed…

We present a novel approach to kinetic theory modeling enabling the simulation of a generic, real gas presented by its corresponding equation of state. The model is based on mass, momentum and energy conservation, and unlike the lattice…