Related papers: Polarizable Potentials For Metals: The Density Rea…
Dynamic nuclear polarization (DNP) of molecules in a solution at room temperature has potential to revolutionize nuclear magnetic resonance spectroscopy and imaging. The prevalent methods for achieving DNP in solutions are typically most…
We present a multiscale atomistic-to-continuum method for ionic crystals with defects. Defects often play a central role in ionic and electronic solids, not only to limit reliability, but more importantly to enable the functionalities that…
A method for the calculation of elastic constants in the NVT ensamble, using molecular dynamics (MD) simulation with a realistic many-body embedded-atom-model (EAM) potential, is studied in detail. It is shown that in such NVT MD…
The electron density is a key parameter to characterize any plasma. Most of the plasma applications and research in the area of low-temperature plasmas (LTPs) are based on the accurate estimations of plasma density and plasma temperature.…
This study proposes an Artificial Intelligence (AI) driven methodology for predicting a combination of brazed ceramic-metal composite materials. Multiple machine learning (ML) algorithms are compared with the deep learning (DL) model. The…
In this paper, an enhanced Virtual Element Method (VEM) formulation is proposed for plane elasticity. It is based on the improvement of the strain representation within the element, without altering the degree of the displacement…
In this study, we explore mixed-dimensional Thermo-Hydro-Mechanical (THM) models in fractured porous media accounting for Coulomb frictional contact at matrix fracture interfaces. The simulation of such models plays an important role in…
Dynamic nuclear polarization (DNP) is a promising strategy for generating a significantly increased non-thermal spin polarization in nuclear magnetic resonance (NMR) applications thereby circumventing the need for strong magnetic fields.…
We propose a dissipative electro-elastic network model (DENM) to describe the dynamics and statistics of electrostatic fluctuations at active sites of proteins. The model combines the harmonic network of residue beads with overdamped…
We introduce a hybrid method for dielectric-metal composites that describes the dynamics of the metallic system classically whilst retaining a quantum description of the dielectric. The time-dependent dipole moment of the classical system…
The properties of hydrogen at warm dense matter (WDM) conditions are of high importance for the understanding of astrophysical objects and technological applications such as inertial confinement fusion. In this work, we present extensive…
We present a class of models that describe self diffusion on several fcc(001) metal substrates within a common framework. The models are found to apply well for Cu(001), Ag(001), Au(001), Ni(001) and Pd(001).For each of these metals the…
One important development in interaction potential models, or atomistic force fields, for molecular simulation is the inclusion of explicit polarisation, which represents the induction effects of charged or polar molecules on polarisable…
This paper presents two approaches: the virtual element method (VEM) and the stabilization-free virtual element method (SFVEM) for analyzing thermomechanical behavior in electronic packaging structures with geometric multi-scale features.…
Machine-learning interatomic potentials (MLIPs) have enabled molecular dynamics at near ab initio accuracy, yet remain limited to energies and forces by construction, leaving electronic observables such as dipole moments and…
The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…
Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular…
The aim of this paper is to deal with multi-physics simulation of micro-electro-mechanical systems (MEMS) based on an advanced numerical methodology. MEMS are very small devices in which electric as well as mechanical and fluid phenomena…
The transfer matrix formalism is implemented in the form of the multiple collision technique to account for dissipative transmission processes by using complex potentials in several models of atomic chains. The absorption term is rigorously…
This study reports grain boundary (GB) energy calculations for 46 symmetric-tilt GBs in alpha-iron using molecular mechanics based on an artificial neural network (ANN) potential and compares the results with calculations based on the…