相关论文: Evaluation of Force Fields for Molecular Dynamics …
The structure, dynamics and stability of Fe-Pt nanoparticles have been investigated using DFT-based techniques: total energy calculations and DFT molecular dynamics. The investigated systems included multi-shell and disordered nanoparticles…
The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…
We present a detailed quantum mechanical non empirical DFT investigation of the energy-optimized geometries, phase stabilities and electronic properties of bulk Pt3N, PtN and PtN2 in a set of twenty different crystal structures. Structural…
Nanoparticles (NPs) make for intriguing heterogeneous catalysts due to their large active surface area and excellent and often size-dependent catalytic properties that emerge from a multitude of chemically different surface reaction sites.…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
We use an atom-atom potential between carbon atoms to obtain an interaction potential between nanotubes (assumed rigid), thereby calculating the cohesive energy of a bunch of nanotubes in hexagonal two dimensional packing. The model…
A method is presented that allows to combine the effective potential between two nano crystals, the potential of mean force (PMF), as obtained from all-atomistic Molecular Dynamics simulations with perturbation theory. In this way, a…
The approximate representation of a quantum solid as an equivalent composite semi-classical solid is considered for insulating materials. The composite is comprised of point ions moving on a potential energy surface. In the classical bulk…
Understanding the microstuctural evolution during the sintering process is of high relevance as it is a key part in many industrial manufacturing processes. Simulations are one avenue to achieve this understanding, especially field-resolved…
Ligand coated nanoparticles are complex objects consisting of a metallic or semiconductor core with organic ligands grafted on their surface. These organic ligands provide stability to a nanoparticle suspension. In solutions, the effective…
Hybrid particle-field methods are computationally efficient approaches for modelling soft matter systems. So far applications of these methodologies have been limited to constant volume conditions. Here, we reformulate particle-field…
Semiconductor surfaces were divided into charge categories, i.e. surface acceptor, donor and neutral ones that are suitable for simulations of their properties within a slab model. The potential profiles, close to the charged surface…
We performed molecular dynamics simulations to investigate the mechanical response of face-centered cubic (FCC) nickel under uniaxial compression and nanoindentation using traditional interatomic potentials, including the Embedded Atom…
Nanoporous metals or nanofoams are a promising material class that is considered for sensing, actuation, and catalysis. To date, they mostly based on simple noble metals such as nanoporous gold, which exhibit peculiar stress-strain response…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
Molecular-dynamics simulation can give atomistic information on the processes occurring in nanoindentation experiments. In particular, the nucleation of dislocation loops, their growth, interaction and motion can be studied. We investigate…
Supported nanoparticle catalysts are widely used in the chemical industry. Computational modeling of supported nanoparticles based on density functional theory (DFT) often involves structural searches of stable local minimum energy…
Binary metal clusters are of high interest for applications in heterogeneous catalysis and have received much attention in recent years. To gain insights into their structure and composition at the atomic scale, computer simulations can…
In this work, we present an empirical force field for hexagonal boron nitride (hBN) monolayers, derived via a bottom-up strategy from first principles calculations. We aim to deliver a simple analytical force field for boron nitride which…
Based on a plausible requirement for the ground state density, we introduce a novel one-dimensional (1D) atomic model potential for the 1D simulation of the quantum dynamics of a single active electron atom driven by a strong, linearly…