相关论文: Reactive interatomic potentials and their geometri…
This paper presents a proposal of a rather new type of effective interatomic interaction for molecular dynamics and similar applications. The model consists of atoms with prescribed geometric arrangement of active orbitals, represented by…
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…
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…
Reactive force fields for molecular dynamics have enabled a wide range of studies in numerous material classes. These force fields are computationally inexpensive as compared to electronic structure calculations and allow for simulations of…
Reactive intelligence remains one of the cornerstones of versatile robotics operating in cluttered, dynamic, and human-centred environments. Among reactive approaches, potential fields (PF) continue to be widely adopted due to their…
Three-parametric Lenard-Jones and Morse interatomic potentials are the simplest ones, which that can be used to obtain thermophysical properties of the liquid and solid substances. Upon adjusting the model parameters to real substance…
By breaking both the axial and the spatial reflection symmetries, we develop multidimensionally constrained relativistic mean field (MDC-RMF) models. The nuclear shape is assumed to be invariant under the reversion of $x$ and $y$ axes,…
We implemented a coarse-graining procedure to construct mesoscopic models of complex molecules. The final aim is to obtain better results on properties depending on slow modes of the molecules. Therefore the number of particles considered…
Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies can help to decipher underlying mechanisms and reaction…
The present contribution proposes a universal framework to formulate generalized section-section interaction potentials (SSIP) within the geometrically exact beam theory. By exploiting the fundamental kinematic assumption of undeformable…
We consider low energy threshold reactive collisions of particles interacting via a van der Waals potential at long range in the presence of external confinement and give analytic formulas for the confinement modified scattering in such…
In this article, we have theoretically studied the time averaged adiabatic potential (TAAP) scheme for realizing different atom trapping geometries. It is shown that by varying time orbiting potential (TOP) fields and radio frequency (rf)…
The accurate molecular dynamics simulation of weakly bound adhesive complexes, such as supported graphene, is challenging due to the lack of an adequate interface potential. Instead of the widely used Lennard-Jones potential for weak and…
In the present work we detail how the many-body potential energy landscape of interatomic potentials for carbon can be explored by utilising the nested sampling algorithm, allowing the calculation of their pressure-temperature phase diagram…
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…
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…
Methodologies for creating reactive potential energy surfaces from molecular mechanics force-fields are becoming increasingly popular. To date, molecular mechanics force-fields use harmonic expressions to treat bonding stretches, which is a…
Atomistic modeling is a widely employed theoretical method of computational materials science. It has found particular utility in the study of magnetic materials. Initially, magnetic empirical interatomic potentials or spin-polarized…
The possibility to construct and parametrize the nonbonded interactions in atomistic force fields based on the valence electron structure of molecules is explored in this paper. Three different charge distribution models using simple…
The simulation of chemical reactions and mechanical properties including failure from atoms to the micrometer scale remains a longstanding challenge in chemistry and materials science. Bottlenecks include computational feasibility,…