相关论文: Different ways of looking at the force between two…

The partitioning of small molecules in cell membranes---a key parameter for pharmaceutical applications---typically relies on experimentally-available bulk partitioning coefficients. Computer simulations provide a structural resolution of…

The calculation of caloric properties such as heat capacity, Joule-Thomson coefficients and the speed of sound by classical force-field-based molecular simulation methodology has received scant attention in the literature, particularly for…

Ion-mediated interaction is important for the properties of polyelectrolytes such as colloids and nucleic acids. The effective pair interactions between two polyelectrolytes have been investigated extensively, but the many-body effect for…

We derive a new formulation to calculate the excess chemical potential of a fraction of $N_1$ particles interacting with $N_2$ particles of a different species. The excess chemical potential is calculated numerically from first principles…

Neural network potentials (NNPs) enable large-scale molecular dynamics (MD) simulations of systems containing >10,000 atoms with the accuracy comparable to ab initio methods and play a crucial role in material studies. Although NNPs are…

The analysis of the damage on plasma facing materials (PFM), due to its direct interaction with the plasma environment, is needed to build the next generation of nuclear machines, where tungsten has been proposed as a candidate. In this…

Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…

We present an implicit statistical model for the steric effect on the potential of mean force (PMF) of a molecule diffusing through a flexible nanochannel of varying size. The average cross sectional area profile of the channel and the…

The simulation and analysis of the thermal stability of nanoparticles, a stepping stone towards their application in technological devices, require fast and accurate force fields, in conjunction with effective characterisation methods. In…

There exist methods for determining effective conservative interactions in coarse grained particle based mesoscopic simulations. The resulting models can be used to capture thermal equilibrium behavior, but in the model system we study do…

Non-equilibrium molecular dynamics (NEMD) techniques are widely used for investigating lattice thermal conductivity. Recently, machine learning force fields (MLFFs) have emerged as a promising approach to enhance the precision in NEMD…

We investigate membrane-mediated interactions between transmembrane proteins using coarse-grained models. We compare the effective potential of mean force (PMF) between two proteins, which are always aligned parallel to the z-axis of the…

Phase-Field Crystal (PFC) models are able to resolve atomic length scale features of materials during temporal evolution over diffusive time scales. Traditional PFC models contain solid and liquid phases, however many important materials…

The determination of potentials of mean force for solute insertion in a membrane by means of all-atom molecular dynamics simulations is often hampered by sampling issues. A multiscale approach to conformational sampling was recently…

This study uses advanced numerical methods to estimate the mean force potential (PMF) between charged, polarizable colloidal particles in dense electrolytes. We observe that when the Debye screening length, $\lambda_{\mathrm{D}}$, is below…

Simulation of warm dense matter requires computational methods that capture both quantum and classical behavior efficiently under high-temperature, high-density conditions. Currently, density functional theory molecular dynamics is used to…

The formation of ice in the atmosphere affects precipitation and cloud properties, and plays a key role in the climate of our planet. Although ice can form directly from liquid water at deeply supercooled conditions, the presence of foreign…

We develop a framework for on-the-fly machine learned force field (MLFF) molecular dynamics (MD) simulations of warm dense matter (WDM). In particular, we employ an MLFF scheme based on the kernel method and Bayesian linear regression, with…

The density-functional (DF) theory provides a simple method for calculating the properties of an interacting system under an external potential by associating it with a corresponding non-interacting system. Here, we find some relations in…

Different computational techniques in combination with molecular dynamics computer simulation are used to to determine the wall-liquid and the wall-crystal interfacial free energies of a modified Lennard-Jones (LJ) system in contact with a…