Simulation of crystal lattices under conditions far from equilibrium is an increasingly important subject research and requires confidence in the validity applied interatomic potentials a wide range atom deviations balanced condition. To make such assessment for modeling tungsten as advanced material various nuclear applications, authors analyzed nonlinear behavior lattice using several potenti...

This paper addresses the influence of boundary conditions and small-scale effect on the free vibration of nano-plates using molecular dynamics (MD) and nonlocal elasticity theory. Based on the MD simulations, Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is used to obtain fundamental frequencies of single layered graphene sheets (SLGSs) which modeled in this paper as the mo...

The volume-increase associated with hydration reactions in rocks may lead to reaction-induced fracturing, but requires a stable water film be present at reactive grain boundaries even when subject compressive stress. Hydration of periclase brucite is solid volume increase ca. 110%. Recent experiments on the periclase-brucite system observed that effective mean stress exceeds 30 MPa, reaction ra...

Abstract Molecular docking is one of the most popular computational tools for hit discovery step in drug design. However, there ample room improvement docking's ability to identify correct binding modes and discriminate active from decoy compounds. dynamics (MD) simulations protein–ligand structures have been shown be effective improving results. Here, we present CHARMM‐GUI high‐throughput simu...

The EON software is designed for simulations of the state-to-state evolution of atomic scale systems over timescales greatly exceeding that of direct classical dynamics. States are defined as collections of atomic configurations from which a minimization of the potential energy gives the same inherent structure. The time evolution is assumed to be governed by rare events, where transitions betw...

Understanding how the mill load behaves is crucial for enhancing ball effectiveness. This study aimed to create a discrete element method (DEM) model simulate motion charge in mills and analyze simulation material properties affected behavior. The steel balls were modelled as collection of distinct particles, each which was subject Newton’s laws tracked Lagrangian manner. Hertzian contact law u...

In molecular dynamics simulation, the cross-linked epoxy resin model can well simulate performance of in actual use. We have established a and composite aluminum at level. Based on ReaxFF, reaction simulation pyrolysis aging was carried out by Lammps. The aged is decomposed into H 2 , CO, O, CO CH 4 O. Tensile system out, stress-strain curve obtained. Compared with non-aging, maximum stress red...

The long-term stability of nanobubbles with high internal gas pressure is a puzzling question for nanobubble researchers. classical Molecular Dynamics simulation based on LAMMPS software was used to evaluate the performance an oxygen density. This research consists two main cases. In first case, bubble behavior examined 3247 O2 molecules embedded in 4.5 nm radius spherical volume represent and ...

The design of new applications, especially those based on heterogeneous integration, must rely detailed knowledge material properties, such as thermal conductivity (TC). To this end, multiple methods have been developed to study TC a function vibrational frequency. Here, we compare three spectral velocity decomposition in homogenous molecular dynamics simulations: Green-Kubo modal analysis (GKM...

Submitted for the PSF13 Meeting of The American Physical Society Supported shock waves in hydroxyl-terminated polybutadiene melts: A large-scale molecular dynamics study MARKUS FROEHLICH, THOMAS SEWELL, DONALD THOMPSON, University of Missouri-Columbia — Hydroxyl-terminated polybutadiene (HTPB) melts subjected to supported shock loading were studied by non-reactive all-atom molecular dynamics (M...