Related papers: Argon force field revisited: a molecular dynamic s…
The crucial problem for better understanding the nature of glass transition and related relaxation phenomena is to find proper interrelations between molecular dynamics and thermodynamics of viscous systems. To gain this aim the recently…
We demonstrate an automatic method of force field development for molecular simulations. Parameter tuning is taken as an optimization problem in many dimensions. The parameters are automatically adapted to reproduce known experimental data…
We study the link between an expanding coronal shock and the energetic particles measured near Earth during the Ground Level Enhancement (GLE) of 17 May 2012. We developed a new technique based on multipoint imaging to triangulate the 3-D…
Evaporation and condensation at a liquid/vapor interface are ubiquitous interphase mass and energy transfer phenomena that are still not well understood. We have carried out large scale molecular dynamics simulations of Lennard-Jones (LJ)…
In this work, we propose a linear machine learning force matching approach that can directly extract pair atomic interactions from ab initio calculations in amorphous structures. The local feature representation is specifically chosen to…
Machine-learned force fields have generated significant interest in recent years as a tool for molecular dynamics (MD) simulations, with the aim of developing accurate and efficient models that can replace classical interatomic potentials.…
In this paper we use molecular dynamics (MD) to answer a classical question: how does the surface tension on a liquid/gas interface appear? After defining surface tension from the first principles and performing several consistency checks,…
Test area deformations are used to analyse vapour-liquid interfaces of Lennard-Jones particles by molecular dynamics simulation. For planar vapour-liquid interfaces the change in free energy is captured by the average of the corresponding…
We perform Monte-Carlo simulations to analyse the structure and microscopic dynamics of a viscous Lennard-Jones liquid coupled to a quenched reference configuration of the same liquid. The coupling between the two replicas is introduced via…
We have established the surface tension relaxation time in the liquid-solid interfaces of Lennard-Jones (LJ) liquids by means of direct measurements in molecular dynamics (MD) simulations. The main result is that the relaxation time is…
We report an ab initio evaluation of the surface energy of a simple metal, performed via a coupling-constant integration over the dynamical density-response function. The rapid rate of change of the electron density at the surface is…
Methodologies for creating reactive potential energy surfaces from molecular mechanics force-fields are becoming increasingly popular. To date, molecular mechanics force-fields use harmonic expressions to treat bonding stretches, which is a…
The order dependent mapping method, its convergence has recently been proven for the energy eigenvalue of the anharmonic oscillator, is applied to re-sum the standard perturbation series for Stark effect of the hydrogen atom. We perform a…
We present the construction of molecular force fields for small molecules (less than 25 atoms) using the recently developed symmetrized gradient-domain machine learning (sGDML) approach [Chmiela et al., Nat. Commun. 9, 3887 (2018); Sci.…
Most approaches in Lagrangian fluid dynamics simulations proceed from the definition of particle volumes, from which discrete versions of the spatial differential operators are derived. Recently, Gallou\"et and M\'erigot [1] simultaneously…
A new computational model for Sodium Chloride, the NaCl/{\epsilon}, is proposed. The Force Fields employed here for the description of the NaCl is based on a set of radial particle-particle pair potentials involving Lennard-Jones (LJ) and…
Simulations of the kinetic friction due to a layer of adsorbed molecules between two crystalline surfaces are presented. The adsorbed layer naturally produces friction that is consistent with Amontons' laws and insensitive to parameters…
Using an advanced version of the hadron resonance gas model we have found indications for irregularities in data for hadrons produced in relativistic heavy-ion collisions. These include an abrupt change of the effective number of degrees of…
We investigate meson and nucleon dynamics at finite baryon density and temperature by coupling the nucleon field and the omega meson to the three-flavor linear sigma model and calculate hadronic properties around the nuclear liquid-gas…
We report Molecular Dynamics simulations for a new model of tetrahedral network glass-former, based on short-range, spherical potentials. Despite the simplicity of the forcefield employed, our model reproduces some essential physical…