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 …
Review and comparison of equations of state for the Lennard-Jones fluid
Abstract The Lennard-Jones (LJ) potential is widely used for describing simple fluids; it is
also a point of departure for developing models of complex fluids. Thermodynamic …
also a point of departure for developing models of complex fluids. Thermodynamic …
Molecular dynamics simulation of the Stribeck curve: Boundary lubrication, mixed lubrication, and hydrodynamic lubrication on the atomistic level
Lubricated contact processes are studied using classical molecular dynamics simulations for
determining the entire range of the Stribeck curve. Therefore, the lateral movement of two …
determining the entire range of the Stribeck curve. Therefore, the lateral movement of two …
Comparison of force fields for the prediction of thermophysical properties of long linear and branched alkanes
The prediction of thermophysical properties at extreme conditions is an important application
of molecular simulations. The quality of these predictions primarily depends on the quality of …
of molecular simulations. The quality of these predictions primarily depends on the quality of …
Enrichment at vapour–liquid interfaces of mixtures: Establishing a link between nanoscopic and macroscopic properties
Component density profiles at vapour–liquid interfaces of mixtures can exhibit a non-
monotonic behaviour with a maximum that can be many times larger than the densities in …
monotonic behaviour with a maximum that can be many times larger than the densities in …
Materials informatics for mechanical deformation: A review of applications and challenges
K Frydrych, K Karimi, M Pecelerowicz, R Alvarez… - Materials, 2021 - mdpi.com
In the design and development of novel materials that have excellent mechanical properties,
classification and regression methods have been diversely used across mechanical …
classification and regression methods have been diversely used across mechanical …
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 …
[HTML][HTML] The monotonicity behavior of density profiles at vapor-liquid interfaces of mixtures
In their seminal monograph'Molecular Theory of Capillarity', Rowlinson and Widom describe
different possible shapes of density profiles at the vapor-liquid interface of mixtures. They …
different possible shapes of density profiles at the vapor-liquid interface of mixtures. They …
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 …
Molecular perspectives of interfacial properties of the hydrogen+ water mixture in contact with silica or kerogen
Interfacial behaviours in multiphase systems containing H 2 are crucial to underground H 2
storage but are not well understood. Molecular dynamics simulations were carried out to …
storage but are not well understood. Molecular dynamics simulations were carried out to …