A5071363821- Phase Equilibria and Thermodynamics
- Advanced Thermodynamics and Statistical Mechanics
- Chemical Thermodynamics and Molecular Structure
- Advanced Chemical Physics Studies
- nanoparticles nucleation surface interactions
- Quantum, superfluid, helium dynamics
- Spectroscopy and Quantum Chemical Studies
- Material Dynamics and Properties
- Fluid Dynamics and Mixing
- Particle Dynamics in Fluid Flows
- Thermodynamic properties of mixtures
- Distributed and Parallel Computing Systems
- Statistical Mechanics and Entropy
Technische Universität Berlin
2021-2024
Vapor–liquid equilibria and fluid interface properties of binary mixtures containing either methane or cyclohexane representing fuel nitrogen oxygen are reported. The studied at different temperatures pressures, which chosen such that the temperature component is subcritical, while gaseous mainly supercritical. Data obtained from molecular dynamics (MD) simulation, as well density functional theory gradient in combination with PC-SAFT equation state (EOS). include surface tension, thickness,...
A new version release (5.0) of the molecular simulation tool ms2 (Deublein et al. 2011; Glass 2014; Rutkai 2017; Fingerhut etal. 2021) is presented. Version 5.0 features eight statistical ensembles that are accessible via Monte Carlo for pure fluids and mixtures. It introduces Lustig formalism all which allows on-the-fly sampling any time-independent thermodynamic property, such as isochoric isobaric heat capacities, thermal expansion coefficient, isothermal compressibility, pressure speed...
Generalized expressions for thermodynamic properties in terms of ensemble averages are discussed adiabatic and isothermal ensembles. They implemented the simulation code ms2 validated by Monte Carlo simulations Lennard-Jones fluid. A comparison eight statistical ensembles regarding size scaling behavior, convergence, stability is provided state points throughout homogeneous fluid region. The resulting data good agreement but differ their distributions. In closed systems, quality better than...
Due to their computational intensity, long-range corrections of three-body interactions are particularly desirable, while there is no consensus how devise a cutoff scheme. A correction scheme for in molecular simulations proposed that does not rest on complex integrals and can be implemented straightforwardly. For limited number configurations, the evaluated desired very large radius determine required corrections.
Thermodynamic potentials play a substantial role in numerous scientific disciplines and serve as basic constructs for describing the behavior of matter. Despite their significance, comprehensive investigations topological characteristics connections to molecular interactions have eluded exploration due experimental inaccessibility issues. This study addresses this gap by analyzing topology Helmholtz energy, Gibbs Grand potential, Null potential that are associated with different isothermal...
The potential function suggested by Tang and Toennies is parametrised to represent the thermodynamic properties of argon. fit its parameters carried out on basis different data obtained molecular dynamics simulation integration Mayer's f function. Apart from usual optimisation procedures, an efficient strategy based reduced units employed. Tang-Toennies model with five adjustable outperforms Lennard-Jones only two far for second virial coefficient. For other properties, agreement reference...
Long range corrections for molecular simulations of inhomogeneous fluids with a spherical interface are presented. Correction terms potential energy, force and virial derived the monatomic Lennard–Jones fluid. The method is generalised to Mie arbitrary structures, employing numerically efficient centre mass cut-off scheme. results validated by series droplet one-centre two-centre different radii rc. Systems rc=8σ provide check self-consistence. Further, system containing bubble investigated...
Long range corrections for molecular simulations of inhomogeneous fluids with a spherical interface are presented. Correction terms potential energy, force and virial derived the monato...