Related Experiment Video
Updated: Jan 1, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Data on A parametric temperature dependent potential for β-PbF2: A numerical investigation by molecular dynamics
Jeison D López1, Griselda García2, Hernando Correa3
1Departamento de Física, Universidad del Valle, A.A. 25360, Cali, Colombia.
Abstract:
This article presents the data on a parametric temperature dependent potential for β-PbF2 using molecular dynamics (MD) simulations in the rigid ion approach. The β-PbF2 is an important ionic conductor that exhibit a super ionic behavior at 711 K. The understanding of the temperature effect in its properties is crucial for possible applications in electrode for solid state batteries, Cherenkov detectors, and rare earth host for scintillation screen. The simulations were done in the DL_POLY Classic 1.9 package employing the Buckingham pair-potential type. The data have not been reported nor discussed in the research paper to be submitting.
More Related Videos
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
05:56Exploring Caspase Mutations and Post-Translational Modification by Molecular Modeling Approaches
Published on: October 13, 2022
Related Concept Videos
Thermodynamic Potentials
Atomic Nuclei: Nuclear Spin State Population Distribution
¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR
Maxwell-Boltzmann Distribution: Problem Solving
This distribution function f(v) is defined by saying that the expected number N (v1,v2) of particles with speeds between v1 and v2 is given by
Force and Potential Energy in One Dimension
Distribution of Molecular Speeds