相关论文: An improved coarse-grained model of solvation and …
We have performed multicanonical simulations of hydrophobic-hydrophilic heteropolymers with two simple effective, coarse-grained off-lattice models to study the influence of specific interactions in the models on conformational transitions…
This article concerns numerical simulations of the dynamics of particles immersed in a continuum solvent. As prototypical systems, we consider colloidal dispersions of spherical particles and solutions of uncharged polymers. After a brief…
A theoretical analysis of Coulomb systems on lattices in general dimensions is presented. The thermodynamics is developed using Debye-Huckel theory with ion-pairing and dipole-ion solvation, specific calculations being performed for 3D…
A lattice model for the study of mixtures of associating liquids is proposed. Solvent and solute are modeled by adapting the associating lattice gas (ALG) model. The nature of interaction solute/solvent is controlled by tuning the energy…
We explore a novel simulation route for Plasma Wakefield Acceleration (PWFA) by using the computational method known as the Lattice Boltzmann Method (LBM). LBM is based on a discretization of the continuum kinetic theory while assuring the…
We use molecular dynamics simulations of the SPC-E model of liquid water to derive probability distributions for water density fluctuations in probe volumes of different shapes and sizes, both in the bulk as well as near hydrophobic and…
The solvation of charged, nanometer-sized spherical solutes in water, and the effective, solvent-induced force between two such solutes are investigated by constant temperature and pressure Molecular Dynamics simulations of model solutes…
We report on the development of an original mesoscopic lattice model to predict structural, dynamical and capacitive properties of carbon-carbon supercapacitors. The model uses input from molecular simulations, such as free energy profiles…
A generalization of the lattice Bhatnagar-Gross-Krook (LBGK) model for the simulation of hydrodynamics is presented, which takes into account the difference and the frame-independence of the relaxation of non-hydrodynamic modes. The present…
We develop a mesoscale computational model to describe the interaction of a droplet with a solid. The model is based on the hybrid combination of the immersed boundary and the lattice Boltzmann computational schemes: the former is used to…
Carbonated water flooding (CWI) increases oil production due to favorable dissolution effects and viscosity reduction. Accurate modeling of CWI performance requires a simulator with the ability to capture the true physics of such process.…
We use molecular simulations to demonstrate the connection between transverse water-water correlations and wetting phenomena for a range of hydrophobic to hydrophilic solid surfaces.Near superhydrophobic surfaces, the correlations are long…
We consider a lattice model for amphiphiles in a solvent with molecules chemically similar to one part of the amphiphilic molecule. The dependence of the interaction potential on orientation of the amphiphilic molecules is taken into…
A quadrature-based finite-difference lattice Boltzmann model is developed that is suitable for simulating relativistic flows of massless particles. We briefly review the relativistc Boltzmann equation and present our model. The quadrature…
In this paper, we first develop a mathematical model for long-range, hydrophobic attraction between amphiphilic particles. The non-pairwise interactions follow from the first variation of a hydrophobic attraction domain functional. The…
A 2D lattice approach to describe hydraulic fracturing is presented. The interaction of fluid pressure and mechanical response is described by Biot's theory. The lattice model is applied to the analysis of a thick-walled cylinder, for which…
Discrete particle simulation, a combined approach of computational fluid dynamics and discrete methods such as DEM (Discrete Element Method), DSMC (Direct Simulation Monte Carlo), SPH (Smoothed Particle Hydrodynamics), PIC…
We investigate the hydrodynamic recovery of Lattice Boltzmann Method (LBM) by analyzing exact balance relations for energy and enstrophy derived from averaging the equations of motion on sub-volumes of different sizes. In the context of 2D…
We present a lattice-Boltzmann method that can simulate the coupled hydrodynamics and electrostatics equations of motion of a two-phase fluid as a means to model electrowetting phenomena. Our method has the advantage of modelling the…
We develop a relativistic lattice Boltzmann (LB) model, providing a more accurate description of dissipative phenomena in relativistic hydrodynamics than previously available with existing LB schemes. The procedure applies to the…