Related papers: An Interaction Potential for Atomic Simulations of…
The dependence of macroscopic detonation properties of a two-dimensional diatomic (AB) molecular system on the fundamental properties of the molecule were investigated. This includes examining the detonation velocity, reaction zone…
We discuss various approaches to modeling the interatomic interactions for molecular dynamics with special focus on the geometrical structural properties. The type of interactions considered are so called reactive force fields, i.e.…
Molecular dynamics (MD) simulations involving reactive potentials can be used to model material failure. The empirical potentials which are used in such simulations are able to adapt to the atomic environment, at the expense of a…
We provide a methodology for generating interatomic potentials for use in classical molecular dynamics simulations of atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high energy…
The interaction potential between a pair of heavy quarks is calculated with resummed perturbation method in Gribov-Zwanziger approach at finite temperature. The resummed loop correction makes the potential complex. While the real part is,…
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…
The traditional approach to nuclear physics encodes phase shift information in a nucleon-nucleon (NN) potential, producing a nucleon-level interaction that captures the sub-GeV consequences of QCD. A further reduction to the nuclear scale…
Erosion of surface atoms of solid materials by ion bombardment (surface-sputtering) causes nano-ripples and quantum dots to self-organise on the surfaces. The self-organisation had been shown, in some sputtering experiments, to be…
We discuss the notion of nonequilibrium chemical potential in gases of non-interacting active particles filling two compartments separated by a potential energy barrier. Different types of active particles are considered: run-and-tumble…
Molecular dynamics (MD) simulation with modified Brenner's reactive empirical bond order (REBO) potential is a powerful tool to investigate plasma wall interaction on divertor plates in a nuclear fusion device. However, MD simulation box's…
In this article we present a new formulation and an associated algorithm for the simultaneous numerical simulation of multiple condensed phase explosives in direct contact with each other, which may also be confined by (or interacting with…
Cold collisions serve as a very sensitive probe of the interaction potential. In the recent study of Klein et al. (Nature Phys. 13, 35-38 (2017)) the one-parameter scaling of the interaction potential was necessary to obtain agreement…
Recent experiments indicate that electromagnetic hysteresis behavior can be exhibited at the molecular level.A MD simulation using 2-body potentials and switches to form and break bonds is implemented to determine whether chemical reaction…
We study meson-meson interactions using an extended $q^2\bar{q}^2(g)$ basis that allows calculating coupling of an ordinary meson-meson system to a hybrid-hybrid one. We use a potential model matrix in this extended basis which at quark…
Density functional theory offers a very accurate way of computing materials properties from first principles. However, it is too expensive for modelling large-scale molecular systems whose properties are, in contrast, computed using…
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…
The Coulomb interaction between the two protons is included in the calculation of proton-deuteron elastic scattering, radiative proton-deuteron capture and two-body electromagnetic disintegration of ${}^3\mathrm{He}$. The hadron dynamics is…
Dipolar interactions govern the structure and dynamics of many soft-matter systems, from molecular to colloids assemblies. When dipole moments are induced by an external field, mutual interactions lead to a many-body magnetization response…
In this study, we obtain the approximate analytical solutions of the radial Schrodinger equation for the New Generalized Morse-Like Potential in arbitrary dimensions by using the Nikiforov Uvarov Method. Energy eigenvalues and corresponding…
A Discrete Boltzmann Model(DBM) based on the Shakhov model for detonation is proposed. Compared with the DBM based on the Bhatnagar-Gross-Krook (BGK) model, the current model has a flexible Prandtl numbers and consequently can be applied to…