Related papers: Argon force field revisited: a molecular dynamic s…
We present a study using molecular dynamics simulations based on the Fermi-Jagla potential model, which is the continuous version of the mono-atomic core-softened Jagla model [J. Y. Abraham, S. V. Buldyrev, and N. Giovambattista, J. Phys.…
Atomic Force Microscopy (AFM) methods utilizing resonant mechanical vibrations of cantilevers in contact with a sample surface have shown sensitivities as high as few picometers for detecting surface displacements. Such a high sensitivity…
Accurate, yet computationally efficient energy functions are essential for state-of-the art molecular dynamics (MD) studies of condensed phase systems. Here, a generic workflow based on a combination of machine learning-based and empirical…
We investigate the finite temperature behavior of the meson sector of an effective Lagrangian which describes nuclear matter. A method is developed for evaluating the logarithmic terms in the effective potential which involves expansion and…
In the current work we revisit the pair-potential recently proposed by Wang et al. (Phys. Chem. Chem. Phys. 10624, 22, 2020) as a well defined finite-range alternative to the widely used Lennard-Jones interaction model. The advantage of…
We build a minimal, mean-field, model of plasticity of amorphous solids, based upon a phenomenology of dissipative events derived, in a preceding paper [A. Lemaitre, C. Caroli, arXiv:0705.0823] from extensive molecular simulations. It…
The present work revisits the problem of modelling the real gaseous detonation dynamics at the macro-scale by simple steady one-dimensional (1D) models. Experiments of detonations propagating in channels with exponentially expanding…
We study the shapes of elastic membranes under the simultaneous exertion of tensile and compressive forces when the translational symmetry along the tension direction is broken. We predict a multitude of novel morphological phases in…
We study ionic liquids composed 1-alkyl-3-methylimidazolium cations and bis(trifluoromethyl-sulfonyl)imide anions ([C$_n$MIm][NTf$_2$]) with varying chain-length $n\!=\!2, 4, 6, 8$ by using molecular dynamics simulations. We show that a…
In molecular dynamics (MD) simulation, force field determines the capability of an individual model in capturing physical and chemistry properties. The method for generating proper parameters of the force field form is the key component for…
We analyze the friction force exerted on a small probe particle sliding over an atomic-scale surface by means of a Green-Kubo relation and classical Molecular Dynamics simulations. We find that, on the atomic scale, the friction tensor can…
We theoretically investigate the three-dimensional (3D) electron dynamics of graphene in real space under strong laser fields using time-dependent density functional theory (TDDFT). We successfully reproduce the reversal of current…
In this paper, a phase-field model is introduced to describe the evolution of a deformable, self-propelled object driven by surface-tension effects. The model couples an Allen-Cahn-type equation, which distinguishes the body from the…
In two-dimensional Lennard-Jones glasses, mechanical probing reveals that local yield surfaces are dominated by regions with a positive second derivative of the yield stress with respect to the loading angle. Each feature corresponds to a…
The dynamic characteristics of a tip oscillating in the nc-AFM mode in close vicinity to a Cu(100)-surface are investigated by means of phase variation experiments in the constant amplitude mode. The change of the quality factor upon…
This paper treats nonrelativistic matter and a scalar field $\phi$ with a monotonically decreasing potential minimally coupled to gravity in flat Friedmann-Lema\^{i}tre-Robertson-Walker cosmology. The field equations are reformulated as a…
Structural and thermodynamic properties of ionic fluids are related to those of a simpler ``mimic'' system with short ranged intermolecular interactions in a spatially varying effective field by use of Local Molecular Field (LMF) theory,…
Biomolecular force fields have been traditionally derived based on a mixture of reference quantum chemistry data and experimental information obtained on small fragments. However, the possibility to run extensive molecular dynamics…
We consider a two-dimensional athermal binary mixture of Lennard-Jones particles with persistent random active forces. The liquid phase of this system for active forces exceeding a threshold value exhibits self-organization with long-range…
We describe the results of atomic-level stick-slip friction measurements performed on chemically-modified graphite, using atomic force microscopy (AFM). Through detailed molecular dynamics simulations, coarse-grained simulations, and…