Related references
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Article
Physics, Fluids & Plasmas
Philipp Stroeker et al.
Summary: This study derives molecular expressions for the thermodynamic properties and entropy derivatives of fluids using the methodology developed by Lustig. The expressions are systematically represented by phase-space functions and only require ensemble averages of combinations of kinetic energy and system volume, eliminating the need for volume derivatives of the potential energy. The derived expressions are validated through Monte Carlo simulations.
Article
Computer Science, Interdisciplinary Applications
Robin Fingerhut et al.
Summary: The new version 4.0 of the molecular simulation tool ms2 introduces two additional potential functions and enhances computational efficiency. It also provides new properties, functionalities, and features, such as thermodynamic factor, thermal diffusion coefficients, and non-Gaussian parameters, to improve the application-oriented thermodynamic properties and microscopic structure analysis.
COMPUTER PHYSICS COMMUNICATIONS
(2021)
Article
Physics, Fluids & Plasmas
Philipp Stroeker et al.
Summary: The methodology developed by Lustig is applied to derive rigorous expressions for thermodynamic properties of fluids in the grand canonical ensemble, which are expressed by phase-space functions related to derivatives of the grand canonical potential. The derived expressions are validated by Monte Carlo simulations, providing more reliable results compared to previous literature and becoming equivalent to corresponding expressions in the canonical ensemble in the thermodynamic limit.
Article
Physics, Fluids & Plasmas
Philipp Stroeker et al.
Summary: The study systematically derived molecular expressions for thermodynamic properties and derivatives of the Gibbs energy up to third order in the isobaric-isothermal (NpT) ensemble using the methodology developed by Lustig. The expressions are validated by Monte Carlo simulations for the simple Lennard-Jones model fluid at three selected state points. A unique result is that the phase-space functions contain only ensemble averages of combinations of powers of enthalpy and volume, making the calculation of thermodynamic properties in the NpT ensemble particularly advantageous.
Article
Chemistry, Multidisciplinary
Monika Thol et al.
JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA
(2016)
Article
Chemistry, Physical
Rolf Lustig
Article
Chemistry, Physical
Rolf Lustig
MOLECULAR SIMULATION
(2011)
