相关论文: Parametrization of coarse grained force fields for…
Molecular dynamics simulations of a short-chain polymer melt between two brush-covered surfaces under shear have been performed. The end-grafted polymers which constitute the brush have the same chemical properties as the free chains in the…
The issues of electronic polarizability in molecular dynamics simulations are discussed. We argue that the charges of ionized groups in proteins, and charges of ions in conventional non-polarizable force fields such as CHARMM, AMBER,…
A stochastic approach based on generalized Polynomial Chaos (gPC) is used to quantify the error in Large-Eddy Simulation (LES) of a spatially-evolving mixing layer flow and its sensitivity to different simulation parameters, viz. the grid…
Using molecular dynamics simulation, we examine the dynamics of crystal, polycrystal, and glass in a Lennard-Jones binary mixture composed of small and large particles in two dimensions. The crossovers occur among these states as the…
We investigate the dynamics of binary mixtures of inelastic particles through event-driven molecular dynamics simulations, focusing on velocity autocorrelation functions (VACFs). The study examines two distinct particle types under varying…
The aim of this paper is to propose a novel methodology to deal with micro-structural boundary conditions for the analysis of granular materials. The response of the granular assembly is modelled through the discrete element method (DEM),…
The shear viscosity in the dilute regime of a model for confined granular matter is studied by simulations and kinetic theory. The model consists on projecting into two dimensions the motion of vibrofluidized granular matter in shallow…
We present a novel approach to the simulation of miscible displacement by employing adaptive enriched Galerkin finite element methods (EG) coupled with entropy residual stabilization for transport. In particular, numerical simulations of…
Developing effective coarse grained (CG) approach is a promising way for studying dynamics on large size networks. In the present work, we have proposed a strength-based CG (\sCG) method to study critical phenomena of the Potts model on…
In this work, we present a characterization of phase configuration in water-saturated sintered glass bead samples after oil injection, through the analysis of time-dependent diffusion coefficients obtained from sets of one-dimensional…
Electrokinetic flows of an aqueous NaCl solution in nanochannels with negatively charged surfaces are studied using molecular dynamics (MD) simulations. The four transport coefficients that characterise the response to weak electric and…
Mesoscopic molecular dynamics simulations are used to determine the large scale structure of several binary polymer mixtures of various chemical architecture, concentration, and thermodynamic conditions. By implementing an analytical…
We explored the composition dependence of a rather comprehensive set of properties of liquid water-ethanol mixtures by using the isobaric-isothermal molecular dynamics computer simulations. The united atom non-polarizable model from the…
The high-order numerical solution of the non-linear shallow water equations (and of hyperbolic systems in general) is susceptible to unphysical Gibbs oscillations that form in the proximity of strong gradients. The solution to this problem…
We study the relaxation dynamics of a coarse-grained polymer chain at different degrees of stretching by both analytical means and numerical simulations. The macromolecule is modelled as a string of beads, connected by anharmonic springs,…
Equation-free approaches have been proposed in recent years for the computational study of multiscale phenomena in engineering problems where evolution equations for the coarse-grained, system-level behavior are not explicitly available. In…
While the excess chemical potential is the key quantity in determining phase diagrams, its direct computation for high-density liquids of long polymer chains has posed a significant challenge. Computationally, the excess chemical potential…
We address a novel method for analytical determinations that combines simplicity, rapidity, low consumption of chemicals, and portability with high analytical performance taking into account parameters such as precision, linearity,…
An adjoint-based shape optimization method for solid bodies subjected to both rarefied and continuum gas flows is proposed. The gas-kinetic BGK equation with the diffuse-reflection boundary condition is used to describe the multiscale gas…
Coarse graining enables the investigation of molecular dynamics for larger systems and at longer timescales than is possible at atomic resolution. However, a coarse graining model must be formulated such that the conclusions we draw from it…