Haven and Verkerk studied the diffusion of ions in ionic conductive glasses with without an external electric field to better understand mechanisms behind conductivity. In their work, they introduced concept now known as Haven’s ratio (H R ), which is defined tracer coefficient (D self ) from steady-state conductivity σ calculated by Nernst–Einstein equation. D can be challenging obtain experim...

We present QMMMW, a new program aimed at performing Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics. The package operates as a wrapper that patches PWscf code included in theQuantumESPRESSO distribution and LAMMPSMolecular Dynamics Simulator. It is designed with a paradigm based on three guidelines: (i) minimal amount of modifications on the parent codes, (ii) flexibility and c...

Melting point, particularly metal, is one of the important data for many applications. For developing new materials, adequate theories melting point are very crucial. The determination using popular phase-change curve method easy but usually overestimate. In current work, we determine a pure metal (iron) solid-liquid phase coexistence. this goal, molecular dynamics simulation was applied to obt...

This study aims to calculate the thermal conductivity of buckled and puckered arsene using Molecular Dynamics simulation through Large-scale Atomic/Molecular Massively Parallel Simulation (LAMMPS). Arsenene is monolayer arsenic, that belongs one its allotropes, gray metallic arsenic. The temperature varied from 100K, 300K, 500K, 700K with a fixed dimension 10nm x 50nm. Also, length material 10n...

We develop an accurate, highly efficient and scalable random batch Ewald (RBE) method to conduct simulations in the isothermal-isobaric ensemble (the NPT ensemble) for charged particles a periodic box. After discretizing Langevin equations of motion derived using suitable Lagrangians, RBE builds mini-batch strategy into Fourier space summation pressure forces so computational cost is reduced fr...

Machine Learning-assisted Lipid Phase Analysis (MLLPA) is a new Python 3 module developed to analyze phase domains in lipid membrane based on molecular states. Reading standard simulation coordinate and trajectory files, the software first composition of by using machine learning tools label each individual molecules with respect their state, then decompose box Voronoi tessellations local envir...

Classical molecular-dynamics simulations (CMDS) have been conducted to investigate one of the main mechanisms responsible for absorption radiation by matter, namely, stimulated inverse bremsstrahlung. CMDS two components plasmas (electrons and ions) a large range electron densities temperatures, ionization Z = 1, were carried out with 2 × 10 6 particles using code LAMMPS. A parameterized model ...