Related papers: Argon force field revisited: a molecular dynamic s…
Modern machine learning force fields (ML-FF) are able to yield energy and force predictions at the accuracy of high-level $ab~initio$ methods, but at a much lower computational cost. On the other hand, classical molecular mechanics force…
Bond stretching and angle bending force fields, appropriate to describe in-plane motion of graphene sheets, are derived using first principles' methods. The obtained force fields are fitted by analytical anharmonic energy potential…
In recent years, a second fluid-fluid phase transition has been reported in several materials at pressures far above the usual liquid-gas phase transition. In this paper, we introduce a new model of this behavior based on the Lennard-Jones…
By means of extensive equilibrium molecular dynamics simulations we have investigated, the behavior of the interfacial tension $\gamma$ of two immiscible symmetrical Lennard-Jones fluids. This quantity is studied as function of reduced…
Molecular dynamics simulations are used to generate an ensemble of saddles of the potential energy of a Lennard-Jones liquid. Classifying all extrema by their potential energy u and number of unstable directions k, a well defined relation…
We study the kinetics of vapor-liquid and vapor-solid phase separation of a hydrodynamics preserving three-dimensional one component Lennard Jones system in the presence of external gravitational field using extensive molecular dynamic…
Atoms or pairs of ions picked up by probe tips used in dynamic force microscopy (DFM) can be strongly displaced and even hop discontinuously upon approach to the sample surface. The energy barriers for some of those hops are of the right…
Classically, surface tension is seen as a force per unit length or as energy per unit area. The surface energy is calculated thermodynamically on the surface of a mathematical layer with no thickness. The surface energy concept is certainly…
The E12-14-012 experiment, performed in Jefferson Lab Hall A, has measured the $(e, e'p)$ cross section in parallel kinematics using a natural argon target. Here, we report the full results of the analysis of the data set corresponding to…
We revisit the phase diagram of strong-interaction matter for the two-flavor quark-meson model using the Functional Renormalization Group. In contrast to standard mean-field calculations, an unusual phase structure is encountered at low…
Molecular dynamics simulations of aqueous electrolytes generally rely on empirical force fields, combining dispersion interactions - described by a truncated Lennard-Jones (LJ) potential - and electrostatic interactions - described by a…
A simple general theorem is used as a tool that generates nonlocal constants of motion for Lagrangian systems. We review some cases where the constants that we find are useful in the study of the systems: the homogeneous potentials of…
Observations of the Lyman-$\alpha$ forest in distant quasar spectra with upcoming surveys are expected to provide significantly larger and higher-quality datasets. To interpret these datasets, it is imperative to develop efficient…
This paper demonstrates a detailed characterization of argon plasma in a variable multi-pole line cusp magnetic field (VMMF). The VMMF has been produced by placing six electromagnets (with embedded profiled vacoflux-50 core) over a large…
Machine learned chemical potentials have shown great promise as alternatives to conventional computational chemistry methods to represent the potential energy of a given atomic or molecular system as a function of its geometry. However,…
We propose a new flexible force field for water. The model in addition to the Lennard-Jones and electrostatic parameters, includes the flexibility of the OH bonds and angles. The parameters are selected to give the experimental values of…
The well-known phase structure of the two-dimensional sine-Gordon model is reconstructed by means of its renormalization group flow, the study of the sensitivity of the dynamics on microscopic parameters. Such an analysis resolves the…
Evidence for capillary waves at a liquid/vapor interface are presented from extensive molecular dynamics simulations of a system containing up to 1.24 million Lennard-Jones particles. Careful measurements show that the total interfacial…
A phase diagram of argon based upon percolation transition loci determined from literature experimental density-pressure isotherms, and simulation values using a Lennard-Jones model shows three fluid phases. The liquid phase spans all…
Most of the existing classical CO$_2$ models fail to reproduce some or many experimental properties such as surface tension, vapor pressure, density and dielectric constant at difference thermodynamic conditions. Therfore, it is proposed a…