Related papers: Molecular Dynamics Study of Defect Evolution Mecha…
We show that voids adjacent to radiation damage cascades can be moved in their entirety by several lattice spacings. This is done using molecular dynamics cascade simulations in iron at energies of 1-5 keV. The effect of this mechanism is…
We present a protocol that detects molecular conformational changes with two nitroxide electron-spin labels and a nitrogen-vacancy (NV) center in diamond. More specifically, we demonstrate that the NV can detect energy shifts induced by the…
Diffusive molecular dynamics is a novel model for materials with atomistic resolution that can reach diffusive time scales. The main ideas of diffusive molecular dynamics are to first minimize an approximate variational Gaussian free energy…
When a vacancy is created in an inner-valence orbital of a dimer of atoms or molecules, the resulting species can undergo interatomic/intermolecular Coulombic decay (ICD): the hole is filled through a relaxation process that leads to a…
The dynamic behavior of a partially wetting polymer droplet driven over a nanostructured interface is studied using molecular dynamics simulations. We consider the bead-spring model to represent a polymeric liquid that partially wets a…
We study the nonequilibrium dynamics leading to the formation of topological defects in a symmetry-breaking phase transition of a quantum scalar field with \lambda\Phi^4 self-interaction in a spatially flat, radiation-dominated…
New solutions of 3+1D covariant kinetic theory are presented for nuclear collisions in the energy domain Ecm ~ 200 AGeV. They are obtained using MPC, a new Monte-Carlo parton transport technique that employs very high parton subdivision…
An atomistically informed mean field cluster dynamics model has been presented to investigate the nucleation and growth of defect loops in irradiated {\alpha}-U. TEM analysis of neutron irradiated {\alpha}-U shows the evolution of SIA and…
Transition state calculation is a critical technique to understand and predict versatile dynamical phenomena in solids. However, the transition state results obtained at zero Kelvin are often utilized for prediction or interpretation of…
Studies of quantum thermal effects on molecular excitation dynamics have often relied on oversimplified models, such as energy eigenstates or low-dimensional potentials, which fail to capture the complexity of real chemical systems. In…
Simulations of SiC crystal growth using molecular dynamics (MD) have become popular in recent years. They, however, simulate very fast deposition rates, to reduce computational costs. Therefore, they are more akin to surface sputtering,…
We have calculated the migration barriers for surface diffusion on Tungsten. Our results form a self-sufficient parameterization for Kinetic Monte Carlo simulations of arbitrarily rough atomic tungsten surfaces, as well as nanostructures…
Spin defects in two-dimensional materials are a promising platform for quantum sensing. Simulating the defect's optical response and optically detected magnetic resonance (ODMR) contrast is key to identifying suitable candidates. However,…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
The shell correction is proposed in the improved isospin dependent quantum molecular dynamics (ImIQMD) model, which plays an important role in heavy-ion fusion reactions near Coulomb barrier. By using the ImIQMD model, the static and…
Active nematics contain topological defects which under sufficient activity move, create and annihilate in a chaotic quasi-steady state, called active turbulence. However, understanding active defects under confinement is an open challenge,…
We employed a recently developed semi-empirical Zr potential to determine the diffusivities in the hcp and bcc Zr via molecular dynamics simulation. The point defect concentration was determined directly from MD simulation rather than from…
The reaction mechanism of the central collisions and peripheral collisions for $^{112,124}Sn+^{112,124}Sn$ at $E/A=50MeV$ is investigated within the framework of the Improved Quantum Molecular Dynamics model. The results show that…
The algebraic reformulation of molecular Quantum Electrodynamics (mQED) at finite temperatures is applied to Nuclear Magnetic Resonance (NMR) in order to provide a foundation for the reconstruction of much more detailed molecular…
We performed large-scale molecular dynamics simulations based on a machine-learning force field (MLFF) to investigate the Li-ion transport mechanism in cation-disordered Li$_3$TiCl$_6$ cathode at six different temperatures, ranging from…