Thermophysical properties of the Lennard-Jones fluid: Database and data assessment
Literature data on the thermophysical properties of the Lennard-Jones fluid, which were
sampled with molecular dynamics and Monte Carlo simulations, were reviewed and …
sampled with molecular dynamics and Monte Carlo simulations, were reviewed and …
Best practices for computing transport properties 1. Self-diffusivity and viscosity from equilibrium molecular dynamics [article v1. 0]
EJ Maginn, RA Messerly, DJ Carlson… - Living Journal of …, 2019 - livecomsjournal.org
The ability to predict transport properties (eg, diffusivity, viscosity, and conductivity) is one of
the primary benefits of molecular simulation. Although most studies focus on the accuracy of …
the primary benefits of molecular simulation. Although most studies focus on the accuracy of …
Ionic Liquid@ Metal-organic framework as a solid electrolyte in a lithium-ion battery: Current performance and perspective at molecular level
Searching for a suitable electrolyte in a lithium-ion battery is a challenging task. The
electrolyte must not only be chemically and mechanically stable, but also be able to …
electrolyte must not only be chemically and mechanically stable, but also be able to …
Transport properties of binary Lennard-Jones mixtures: Insights from entropy scaling and conformal solution theory
The relation of transport properties and the molecular interactions in binary mixtures was
studied. The self-diffusion coefficient, Maxwell–Stefan as well as Fickian mutual diffusion …
studied. The self-diffusion coefficient, Maxwell–Stefan as well as Fickian mutual diffusion …
MolMod–an open access database of force fields for molecular simulations of fluids
The MolMod database is presented, which is openly accessible at http://molmod. boltzmann-
zuse. de and contains intermolecular force fields for over 150 pure fluids at present. It was …
zuse. de and contains intermolecular force fields for over 150 pure fluids at present. It was …
ms2: A molecular simulation tool for thermodynamic properties, release 4.0
R Fingerhut, G Guevara-Carrion, I Nitzke… - Computer Physics …, 2021 - Elsevier
Abstract A new version release (4.0) of the molecular simulation tool ms2 (Deublein et al.
2011; Glass et al. 2014; Rutkai et al. 2017) is presented. Version 4.0 of ms 2 features two …
2011; Glass et al. 2014; Rutkai et al. 2017) is presented. Version 4.0 of ms 2 features two …
Characteristic curves of the Mie fluid
S Stephan, M Urschel - Journal of Molecular Liquids, 2023 - Elsevier
Brown's characteristic curves of the Mie n, m fluid were investigated using molecular
dynamics (MD) simulation and a molecular-based equation of state. Both, the 0 th-order …
dynamics (MD) simulation and a molecular-based equation of state. Both, the 0 th-order …
Influence of dispersive long-range interactions on transport and excess properties of simple mixtures
The influence of dispersive long-range interactions on liquid bulk phase transport and
excess properties of six binary Lennard–Jones (LJ) mixtures was studied by molecular …
excess properties of six binary Lennard–Jones (LJ) mixtures was studied by molecular …
Mass transfer through vapour–liquid interfaces: A molecular dynamics simulation study
ABSTRACT A quasi-stationary molecular dynamics simulation method for studying mass
transfer through vapour–liquid interfaces of mixtures driven by gradients of the chemical …
transfer through vapour–liquid interfaces of mixtures driven by gradients of the chemical …
Equation of state for the Lennard-Jones truncated and shifted fluid with a cut-off radius of 2.5 σ based on perturbation theory and its applications to interfacial …
An equation of state is presented for describing thermodynamic properties of the Lennard-
Jones truncated and shifted (LJTS) potential with a cut-off radius of 2.5 σ. It is developed …
Jones truncated and shifted (LJTS) potential with a cut-off radius of 2.5 σ. It is developed …