相关论文: Insight into the Li$_2$CO$_3$-K$_2$CO$_3$ eutectic…
In this work, the cryoscopic decrease effect, as a function of the NaCl concentration, on the carbon dioxide (CO$_2$) hydrate dissociation line conditions has been determined through molecular dynamic simulations. In particular, we have…
The presented paper is an attempt to investigate the dynamical states of an hydrodynamical isothermal turbulent self-gravitating system using some powerful tools of the classical thermodynamics. Our main assumption, inspired by the work of…
We investigate the impact on convective numerical simulations of thermo-compositional diabatic processes. We focus our study on simulations with a stabilizing temperature gradient and a destabilizing mean-molecular weight gradient. We aim…
We prove that for a combined system of classical and quantum particles, it is possible to write a dynamics for the classical particles that incorporates in a natural way the Boltzmann equilibrium population for the quantum subsystem. In…
The influence of an external static magnetic field (up to 480 mT)on the structural properties of EuTiO$_3$ (ETO) polycrystalline samples was examined by powder XRD at the Elettra synchrotron facilities in the temperature range 100-300K.…
Deep eutectic solvents (DESs) have gained attention in recent years as attractive alternatives to traditional solvents. There is a growing number of publications dealing with the thermodynamic modeling of DESs highlighting the importance of…
A first principles study of the dynamics of $^6$Li($^{2}$S) + $^6$Li$^{174}$Yb($^2\Sigma^+$)$ \to ^6$Li$_2(^1\Sigma^+$) + $^{174}$Yb($^1$S) reaction is presented at cold and ultracold temperatures. The computations involve determination and…
We calculate the Kondo temperature ($T_K$) and crystal-field levels of strongly correlated multiorbital systems solving the Anderson Impurity Model with the finite U Non-Crossing Approximation (UNCA) in its simplest scheme, that is,…
In this work we present a molecular dynamics simulation of a FFM experiment. The tip-sample interaction is studied by varying the normal force in the tip and the temperature of the surface. The friction force, cA, at zero load and the…
Molecular dynamics in pure water and aqueous salt solutions remain incompletely understood, partly due to the apparent contradictions between results from different spectroscopic techniques. In this work, we demonstrate, by detailed…
A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composition remains a challenge. Here we apply a finite electric…
Void coalescence and interaction in dynamic fracture of ductile metals have been investigated using three-dimensional strain-controlled multi-million atom molecular dynamics simulations of copper. The correlated growth of two voids during…
By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…
Relations between the thermodynamics and dynamics of supercooled liquids approaching a glass transition have been proposed over many years. The potential energy surface of model liquids has been increasingly studied since it provides a…
In circumstellar disks around young stars, the gravitational influence of nascent planets produces telltale patterns in density, temperature, and kinematics. To better understand these signatures, we first performed 3D hydrodynamical…
In this article we review the thermodynamics of liquids in the framework of the inherent structure formalism. We then present calculations of the distribution of the basins in the potential energy of a binary Lennard-Jones mixture as a…
Thermodynamics and dynamics of a classical two-dimensional system with dipole-like isotropic repulsive interactions are studied systematically using extensive molecular dynamics (MD) simulations supplemented by appropriate theoretical…
In this work we describe the thermodynamics and mechanism of CO$_2$ polymorphic transitions under pressure from form I to form III combining standard molecular dynamics, well-tempered metadynamics and committor analysis. We find that the…
A Molecular Dynamics (MD) study of static and dynamic properties of molten and glassy germanium dioxide is presented. The interactions between the atoms are modelled by the classical pair potential proposed by Oeffner and Elliott (OE)…
Massively-parallel molecular dynamics simulation is applied to systems containing electrolytes, vapour-liquid interfaces, and biomolecules in contact with water-oil interfaces. Novel molecular models of alkali halide salts are presented and…