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 …
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 …
Machine learning directed optimization of classical molecular modeling force fields
BJ Befort, RS DeFever, GM Tow… - Journal of Chemical …, 2021 - ACS Publications
Accurate force fields are necessary for predictive molecular simulations. However,
developing force fields that accurately reproduce experimental properties is challenging …
developing force fields that accurately reproduce experimental properties is challenging …
Digitalization in thermodynamics
Digitalization is about data and how they are used. This has always been a key topic in
applied thermodynamics. In the present work, the influence of the current wave of …
applied thermodynamics. In the present work, the influence of the current wave of …
Configuration-sampling-based surrogate models for rapid parameterization of non-bonded interactions
In this study, we present an approach for rapid force field parameterization and uncertainty
quantification of the non-bonded interaction parameters for classical force fields. The …
quantification of the non-bonded interaction parameters for classical force fields. The …
Multi‐criteria optimization for parameterization of SAFT‐type equations of state for water
Finding appropriate parameter sets for a given equation of state (EoS) to describe different
properties of a certain substance is an optimization problem with conflicting objectives. Such …
properties of a certain substance is an optimization problem with conflicting objectives. Such …
Nucleation Rate of N2 and O2 in Cryogenic H2 and He
The homogeneous nucleation of N2 and O2 in cryogenic H2 and He is investigated by using
classical molecular dynamics (MD) simulations. The nucleation kinetics of N2 and O2 …
classical molecular dynamics (MD) simulations. The nucleation kinetics of N2 and O2 …
Uncertainty quantification and propagation of errors of the Lennard-Jones 12-6 parameters for n-alkanes
Molecular simulation has the ability to predict various physical properties that are difficult to
obtain experimentally. For example, we implement molecular simulation to predict the critical …
obtain experimentally. For example, we implement molecular simulation to predict the critical …
Bayesian-inference-driven model parametrization and model selection for 2CLJQ fluid models
A high level of physical detail in a molecular model improves its ability to perform high
accuracy simulations but can also significantly affect its complexity and computational cost …
accuracy simulations but can also significantly affect its complexity and computational cost …
Interfacial and bulk properties of vapor-liquid equilibria in the system toluene+ hydrogen chloride+ carbon dioxide by molecular simulation and density gradient …
Interfacial and bulk properties of vapor-liquid equilibria (VLE) in systems containing toluene,
hydrogen chloride (HCl), and carbon dioxide (CO 2) are studied by molecular dynamics …
hydrogen chloride (HCl), and carbon dioxide (CO 2) are studied by molecular dynamics …