Related papers: The Influence of Interatomic Bonding Potentials on…
In an effort to develop a chemically reactive interaction potential suitable for application to the study of conventional, organic explosives, we have modified the diatomic AB potential of Brenner et al. such that it exhibits improved…
Detonation of a three-dimensional reactive non-isotropic molecular crystal is modeled using molecular dynamics simulations. The detonation process is initiated by an impulse, followed by the creation of a stable fast reactive shock wave.…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
The effects of circular voids on the shock sensitivity of a two-dimensional model high explosive crystal are considered. We simulate a piston impact using molecular dynamics simulations with a Reactive Empirical Bond Order (REBO) model…
We introduce a model to study the collisions of two ultracold diatomic molecules in one dimension interacting via pairwise potentials. We present results for this system, and argue that it offers lessons for real molecular collisions in…
Understanding the mechanisms of explosions is important for minimizing devastating hazards. Due to the complexity of real chemistry, a single-step reaction mechanism is usually used for theoretical and numerical studies. The purpose of this…
A kinetic model based on the Particles on Demand method is introduced for gas phase detonation hydrodynamics in conjunction with the Lee--Tarver reaction model. The proposed model is realized on two- and three-dimensional lattices and is…
The shock response of two-dimensional model high explosive crystals with various arrangements of circular voids is explored. We simulate a piston impact using molecular dynamics simulations with a Reactive Empirical Bond Order (REBO) model…
Different simplified and detailed chemical models and their impact on simulations of combustion regimes initiating by the initial temperature gradient in methane/air mixtures are studied. The limits of the regimes of reaction wave…
We study experimentally fast flames and their transition to detonation in mixtures of methane, ethane, ethylene, acetylene, and propane mixtures with oxygen. Following the interaction of a detonation wave with a column of cylinders of…
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 paper analyses stochastic systems describing reacting molecular systems with a combination of two types of state spaces, a finite-dimensional, and an infinite dimenional part. As a typical situation consider the interaction of larger…
After making modifications to the Reactive Empirical Bond Order potential for Molecular Dynamics (MD) of Brenner et al. in order to make the model behave in a more conventional manner, we discover that the new model exhibits detonation…
Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
It is well known that interatomic or intermolecular interactions driven by two-center electronic dipole-dipole correlations fall off rapidly with the inter-site distance. We show, however, that the effective strength of interatomic reaction…
Using the atomic force microscope based break junction approach, applicable to metal point contacts and single molecule junctions, measurements can be repeated thousands of times resulting in rich data sets characterizing the properties of…
The properties of supercritical fluids are dictated by intermolecular interactions that involve two or more molecules. Such intermolecular interactions were described via intermolecular potentials in historical supercritical combustion…
Driven by the Beam Energy Scan (BES) program at the RHIC, researches and discussions on the QCD phase diagram have flourished recently. In order to provide a reference from microscopic transport models, we performed a systematic analysis,…
In the framework of classical statistical mechanics and assuming the electronic ground-state Born-Oppenheimer approximation, we show in this work that a dependence of the equilibrium bond-length on the available volume is to be expected for…
This work considers how the properties of hydrogen bonded complexes, D-H....A, are modified by the quantum motion of the shared proton. Using a simple two-diabatic state model Hamiltonian, the analysis of the symmetric case, where the donor…