相关论文: The Lennard-Jones potential: when (not) to use it

The recent theoretical prediction by Maimbourg and Kurchan [arXiv:1603.05023] that for regular pair-potential systems the virial potential-energy correlation coefficient increases towards unity as the dimension $d$ goes to infinity is…

In this paper, our goal is to design ABO3 crystal structure with simple interatomic Lennard-Jones (LJ) potentials and without setting any initial Bravais lattice and it is carried out by molecular dynamics (MD) simulation. In the…

Aqueous lithium chloride solutions up to very high concentrations were investigated in classical molecular dynamics simulations. Various force fields based on the 12-6 Lennard-Jones model, parametrized for non-polarizable water solvent…

Different computational techniques in combination with molecular dynamics computer simulation are used to to determine the wall-liquid and the wall-crystal interfacial free energies of a modified Lennard-Jones (LJ) system in contact with a…

In this paper we start with proving that the Schr\"odinger equation (SE) with the classical $12-6$ Lennard-Jones (L-J) potential is nonintegrable in the sense of the differential Galois theory (DGT), for any value of energy; i.e., there are…

We construct a priori error estimation for the force error of the twin-range cutoff method, which is widely used to treat the short-range non-bonded interactions in molecular simulations. Based on the error and cost estimation, we develop a…

What lattice Lennard-Jones (LJ) solid favors, the lattice identification of simulated system and the microstructures of liquid and non-crystalline solid are three important questions in condensed physics and material science and are…

An attempt is made to resolve certain incongruities within the Nambu - Jona-Lasinio (NJL) and Polyakov loop extended NJL models (PNJL) which currently are used to extract the thermodynamic characteristics of the quark-gluon system. It is…

As one of the most robust global optimization methods, simulated annealing has received considerable attention, with many variations that attempt to improve the cooling schedule. This paper introduces a variant of simulated annealing that…

We study the dynamics of particles in a multi-component 2d Lennard-Jones (LJ) fluid in the limiting case where {\it all the particles are different} (APD). The equilibrium properties of this APD system were studied in our earlier work…

Large-scale atomistic computer simulations of materials rely on interatomic potentials providing computationally efficient predictions of energy and Newtonian forces. Traditional potentials have served in this capacity for over three…

Physically motivated expressions for the transport cross sections describing classical scattering in the Lennard-Jones potential are proposed. These expressions, which agree with the numerical results better than to within $\pm 1%$, can be…

The coefficients of interatomic potential of simple form Exp-6 for neon are obtained. Repulsive part is calculated ab-initio in the Hartree-Fock approximation using the basis of atomic orbitals orthogonalized exactly on different lattice…

We prove that the common Mie-Lennard-Jones (MLJ) molecular potentials, appropriately normalized via an affine transformation, converge, in the limit of hard-core repulsion, to the Toda exponential potential. Correspondingly, any…

We have carried out extensive equilibrium molecular dynamics (MD) simulations to investigate the Liquid-Vapor coexistence in partially miscible binary and ternary mixtures of Lennard-Jones (LJ) fluids. We have studied in detail the time…

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…

Machine-learning potentials (MLPs) for atomistic simulations are a promising alternative to conventional classical potentials. Current approaches rely on descriptors of the local atomic environment with dimensions that increase…

In this thesis, we develop a simple model potential for polar molecules that effectively and accurately represents the thermodynamics of dilute gases. This potential models dipolar interactions, with a nonpolar spherical component, as seen…

The past decade has witnessed a spectacular development of machine-learned interatomic potentials (MLIPs), to the extent that they are already the approach of choice for most atomistic simulation studies not requiring an explicit treatment…

The ground-state of two-dimensional (2D) systems of classical particles interacting pairwisely by the generalized Lennard-Jones potential is studied. Taking the surface area per particle $A$ as a free parameter and restricting oneself to…