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 …
A general guidebook for the theoretical prediction of physicochemical properties of chemicals for regulatory purposes
The REACH regulation (recent EU regulation for “Registration, Evaluation, Authorization,
and Restriction of Chemicals”) entered its product-recording phase after December 2008. 1 …
and Restriction of Chemicals”) entered its product-recording phase after December 2008. 1 …
ls1 mardyn: The Massively Parallel Molecular Dynamics Code for Large Systems
C Niethammer, S Becker, M Bernreuther… - Journal of chemical …, 2014 - ACS Publications
The molecular dynamics simulation code ls1 mardyn is presented. It is a highly scalable
code, optimized for massively parallel execution on supercomputing architectures and …
code, optimized for massively parallel execution on supercomputing architectures and …
Comprehensive study of the vapour–liquid coexistence of the truncated and shifted Lennard–Jones fluid including planar and spherical interface properties
Vapour–liquid equilibria of the Lennard–Jones potential, truncated and shifted at 2.5 σ, are
studied using molecular dynamics simulations, an attractive option for studying …
studied using molecular dynamics simulations, an attractive option for studying …
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 …
[HTML][HTML] Molecular modeling investigations of sorption and diffusion of small molecules in Glassy polymers
N Vergadou, DN Theodorou - Membranes, 2019 - mdpi.com
With a wide range of applications, from energy and environmental engineering, such as in
gas separations and water purification, to biomedical engineering and packaging, glassy …
gas separations and water purification, to biomedical engineering and packaging, glassy …
[HTML][HTML] Modelling sorption and transport of gases in polymeric membranes across different scales: a review
Professor Giulio C. Sarti has provided outstanding contributions to the modelling of fluid
sorption and transport in polymeric materials, with a special eye on industrial applications …
sorption and transport in polymeric materials, with a special eye on industrial applications …
Diffusion coefficients from molecular dynamics simulations in binary and ternary mixtures
Multicomponent diffusion in liquids is ubiquitous in (bio) chemical processes. It has gained
considerable and increasing interest as it is often the rate limiting step in a process. In this …
considerable and increasing interest as it is often the rate limiting step in a process. In this …
ms2: A molecular simulation tool for thermodynamic properties
S Deublein, B Eckl, J Stoll, SV Lishchuk… - Computer Physics …, 2011 - Elsevier
This work presents the molecular simulation program ms2 that is designed for the
calculation of thermodynamic properties of bulk fluids in equilibrium consisting of small …
calculation of thermodynamic properties of bulk fluids in equilibrium consisting of small …
How well does the Lennard-Jones potential represent the thermodynamic properties of noble gases?
ABSTRACT The Lennard-Jones potential as well as its truncated and shifted (rc= 2.5 σ)
variant are applied to the noble gases neon, argon, krypton, and xenon. These models are …
variant are applied to the noble gases neon, argon, krypton, and xenon. These models are …