Related papers: Non-conformal coarse-grained potentials for water
The accurate modeling of the dielectric properties of water is crucial for many applications in physics, computational chemistry and molecular biology. This becomes possible in the framework of nonlocal electrostatics, for which we propose…
An analytical description of polymer melts and their mixtures as liquids of interacting soft colloidal particles is obtained from liquid-state theory. The derived center-of-mass pair correlation functions with no adjustable parameters…
We investigate whether an interpretation of water's thermodynamics [Science, 319, 582 (2008)] by using analogy with the binary metal alloys lambda-type ordering transition or buckminsterfullerene's orientational-ordering transition has…
We perform molecular dynamics simulations using the extended simple point charge SPC/E water model in order to investigate the dynamical behavior of supercooled-stretched water. We focus on the behavior of the translational diffusion…
In density functional theory, simpler exchange-correlation (XC) approximations such as the local density approximation (LDA) are favored for computational speed but rely on limited information, leading to a trade-off between accuracy and…
Many model potential energy surfaces (PESs) have been reported for water; however, none are strictly from "first principles". Here we report such a potential, based on a many-body representation at the CCSD(T) level of theory up to the…
A versatile and transferable coarse-grained (CG) model was developed to investigate the self-assembly of two ubiquitous methacrylate-based copolymers: poly(ethylene oxide-b-methylmethacrylate) (PEO-b-PMMA) and poly(ethylene…
Using molecular dynamics simulations we investigate the thermodynamic of particles interacting with a continuous and a discrete versions of a core-softened (CS) intermolecular potential composed by a repulsive shoulder. Dynamic and…
Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a complement to experiments, accurate adsorption energies can be…
As the most important solvent, water has been at the center of interest since the advent of computer simulations. While early molecular dynamics and Monte Carlo simulations had to make use of simple model potentials to describe the atomic…
Electrolyte solutions play critical role in a vast range of important applications, yet an accurate and scalable method of predicting their properties without fitting to experiment has remained out of reach, despite over a century of…
Numerically optimized reduced descriptions of macromolecular liquids often present thermodynamic inconsistency with atomistic level descriptions even if the total correlation function, i.e. the structure, appears to be in agreement. An…
Two collective properties distinguishing the thin liquid water vapour interface from the bulk liquid are the anisotropy of the pressure tensor giving rise to surface tension and the orientational alignment of the molecules leading to a…
The recently observed temperature-dependent quasiphase transition of the single-file water chain confined within a carbon nanotube in experiments has been validated by the simple lattice theory and molecular dynamics simulations. It has…
First-principles calculations are a cornerstone of modern surface science and heterogeneous catalysis. However, accurate reaction energies and barrier heights are frequently inaccessible due to the approximations demanded by the large…
Using periodic boundary conditions and a constant applied field, we have simulated current flow through an 8.125 Angstrom internal diameter, rigid, atomistic channel with polar walls in a rigid membrane using explicit ions and SPC/E water.…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
We propose in this paper a new nonlinear mathematical model of an oscillating water column (OWC). The one-dimensional shallow water equations in the presence of this device is reformulated as a transmission problem related to the…
Exchange-correlation potentials vxc and energy densities exc are derived for integer and fractional electron counts using an orbital-averaged Kohn-Sham inversion procedure. The reference densities for inversion come from full configuration…
Smoothed particle hydrodynamics is a particle-based, fully Lagrangian, method for fluid-flow simulations. In this work, fundamental concepts of the method are first briefly recalled. Then, we present a thorough comparison of three different…