Related papers: New optimization scheme to obtain interaction pote…
We apply a recently developed optimization scheme to obtain effective potentials for alkali and alkaline-earth aluminosilicate glasses that contains lithium, sodium, potassium, or calcium as modifiers. As input data for the optimization, we…
We adapt and apply a recently developed optimization scheme used to obtain effective potentials for aluminosilicate glasses to include the network former boron into the interaction parameter set. As input data for the optimization, we used…
We discuss a novel approach that allows to obtain effective potentials from ab initio trajectories. Our method consists in fitting the weighted radial distribution functions obtained from the ab initio data with the ones obtained from…
The accuracy of molecular simulations is fundamentally limited by the interatomic potentials that govern atomic interactions. Traditional potential development, which relies heavily on ab initio calculations, frequently struggles to…
We study a calcium aluminosilicate glass of composition (SiO2)0.60(Al2O3)0.10(CaO)0.30 by means of molecular dynamics. To this end, we conduct parallel simulations, following a consistent methodology, but using three different potentials.…
We compare the ability of various interaction potentials to predict the structural and mechanical properties of silica and sodium silicate glasses. While most structural quantities show a relatively mild dependence on the potential used,…
Borosilicate glasses are traditionally challenging to model using atomic scale simulations due to the composition and thermal history dependence of the coordination state of B atoms. Here, we report a new empirical interatomic potential…
The simulation of borosilicate glasses is challenging due to the composition and temperature dependent coordination state of boron atoms. Here, we present a newly developed machine learning optimized classical potential for molecular…
A fitting scheme is proposed to obtain effective potentials from Car-Parrinello molecular dynamics (CPMD) simulations. It is used to parameterize a new pair potential for silica. MD simulations with this new potential are done to determine…
Developing accurate, transferable, and computationally-efficient interatomic forcefields is key to facilitate the modeling of silicate glasses. However, the high number of forcefield parameters that need to be optimized render traditional…
An analytical framework is proposed to describe the elasticity, viscosity and fragility of metallic glasses in relation to their atomic-level structure and the effective interatomic interaction. The bottom-up approach starts with forming an…
We have studied the dependence of metal oxide properties in molecular dynamics (MD) simulations on the polarizability of oxygen ions. We present studies of both liquid and crystalline structures of silica (SiO2), magnesia (MgO) and alumina…
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…
Previous studies have used numerical methods to optimize the hyperpolarizability of a one-dimensional quantum system. These studies were used to suggest properties of one-dimensional organic molecules, such as the degree of modulation of…
By means of a systematic expansion around the infinite-dimensional solution, we obtain an approximation scheme to compute properties of glasses in low dimensions. The resulting equations take as input the thermodynamic and structural…
A new classical interaction potential for water simulations is presented. Water is modeled as a fully dissociable set of atoms with a point dipole, determined self-consistently, on every oxygen atom. The oxygen polarizability is not fixed…
We demonstrate how an iterative method for potential inversion from distribution functions developed for simple liquid systems can be generalized to polymer systems. It uses the differences in the potentials of mean force between the…
The structural and dynamic properties of silica melts under high pressure are studied using molecular dynamics (MD) computer simulation. The interactions between the ions are modeled by a pairwise-additive potential, the so-called CHIK…
A new Monte Carlo algorithm is introduced for the simulation of supercooled liquids and glass formers, and tested in two model glasses. The algorithm is shown to thermalize well below the Mode Coupling temperature and to outperform other…
We extend to soft repulsive interaction potentials a recently proposed irreversible swap algorithm originally designed for polydisperse hard spheres. The original algorithm performs rejection-free, irreversible, collective swap moves. We…