相关论文: The Lennard-Jones potential: when (not) to use it
Lattice QCD simulations of the potential between two baryons, each containing a heavy quark and two light quarks, such as the Lambda_Q-Lambda_Q potential, will provide insight into the nucleon-nucleon interaction. As one-pion exchange does…
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…
For the past several years, a major effort has been undertaken at Los Alamos National Laboratory (LANL) to develop the transport code MCNP6, the latest LANL Monte-Carlo transport code representing a merger and improvement of MCNP5 and…
By means of molecular dynamics simulations, we study the stationary points of the potential energy in a Lennard-Jones liquid, giving a purely geometric characterization of the energy landscape of the system. We find a linear relation…
A modification of structural phase-field crystal (XPFC) model for an arbitrary pair interaction potential is presented. Formation of 1D and 2D structures for the Lennard-Jones (LJ) potential was studied numerically. The equilibrium lattice…
Though the existence of two-level systems (TLS) is widely accepted to explain low temperature anomalies in the sound absorption, heat capacity, thermal conductivity and other quantities, an exact description of their microscopic nature is…
The gradual insertion method for direct calculation of the chemical potential by molecular simulation is applied in the NpT ensemble to different quadrupolar two-centre Lennard-Jones fluids at high density state points. The results agree…
Monolayer and two-dimensional (2D) systems exhibit rich phase behavior, compared with 3D systems, in particular, due to the hexatic phase playing a central role in melting scenarios. The attraction range is known to affect critical…
We study by computer simulation the nucleation of a supersaturated Lennard-Jones vapor into the liquid phase. The large free energy barriers to transition make the time scale of this process impossible to study by ordinary molecular…
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)…
We revisit an old tree graph formula, namely the Brydges-Federbush tree identity, and use it to get new bounds for the convergence radius of the Mayer series for gases of continuous particles interacting via non absolutely summable pair…
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…
Molecular dynamic simulations for systems with $D=2,3$ Lennard-Jones-like interactions are studied. In the model, we assume that, at long distances, the two-body attractive potential decays as $r^{-\alpha}$. Thermodynamic extensivity…
It is well known that elastic effects can cause surface instability. In this paper, we analyze a one-dimensional discrete system which can reveal pattern formation mechanism resembling the "step-bunching" phenomena for epitaxial growth on…
Multivariate linear regressions are widely used statistical tools in many applications to model the associations between multiple related responses and a set of predictors. To infer such associations, it is often of interest to test the…
Combining the recent Piskulich-Thompson approach [Z. A. Piskulich and W. H. Thompson, {\it J. Chem. Phys.} {\bf 152}, 011102 (2020)] with isomorph theory, from a single simulation, the structure of a single-component Lennard-Jones (LJ)…
The transport of excess protons and hydroxide ions in water underlies numerous important chemical and biological processes. Accurately simulating the associated transport mechanisms ideally requires utilizing ab initio molecular dynamics…
Most realistic, off-lattice surface simulations are done canonically--- conserving particles. For some applications, however, such as studying the thermal behavior of rare gas solid surfaces, these constitute bad working conditions. Surface…
We present evidence from computer simulation that the slowdown of relaxation of a standard Lennard-Jones glass-forming liquid and that of its reduction to a model with truncated pair potentials without attractive tails is quantitatively and…
In molecular mechanics, current generation potential energy functions provide a reasonably good compromise between accuracy and effectiveness. This paper firstly reviewed several most commonly used classical potential energy functions and…