相关论文: Vapor-liquid equilibria simulation and an equation…
Results of a systematic investigation of the vapour-liquid equilibria (VLE) of 30 individual two-centre Lennard-Jones plus pointquadrupole model fluids (2CLJQ) are reported over a range of reduced quadrupolar momentum $0 \le Q^{*2} \le 4$…
Results of a systematic investigation of the vapour-liquid equilibria of 38 individual two-centre Lennard-Jones plus axial pointdipole model fluids (2CLJD) are reported over a range of reduced dipolar momentum 0 $\le \mu^{*2} \le$ 20 and of…
For the design and optimization of CO2 recovery from alcoholic fermentation processes by distillation, models for vapor-liquid equilibria (VLE) are needed. Two such thermodynamic models, the Peng-Robinson equation of state (EOS) and a model…
This work presents a novel framework for numerically simulating the depressurization of tanks and pipelines containing carbon dioxide (CO2). The framework focuses on efficient solution strategies for the coupled system of fluid flow…
Employing simplified models in computer simulation is on the one hand often enforced by computer time limitations but on the other hand it offers insights into the molecular properties determining a given physical phenomenon. We employ this…
The SAFT-0 is an equation of state (EOS) that considers the effects of molecular association based on the statistical association fluid theory (SAFT). This EOS recently showed relatively successful calculations of the phase-equilibrium…
The relationships among the pressure P, volume V, and temperature T of solid-state materials are described by their equations of state (EOSs), which are often derived from the consideration of the finite-strain energy or the interatomic…
The two-phase thermodynamic (2PT) model {[}J. Chem. Phys., \textbf{119}, 11792 (2003){]} provides a promising paradigm to efficiently determine the ionic entropies of liquids from molecular dynamics (MD). In this model, the vibrational…
The vapor-liquid equilibrium (VLE) of the Mie potential, where the dispersive exponent is constant (m = 6) while the repulsive exponent n is varied between 9 and 48, is systematically investigated by molecular simulation. For systems with…
Molecular models of real fluids are validated by comparing the vapor-liquid surface tension from molecular dynamics (MD) simulation to correlations of experimental data. The considered molecular models consist of up to 28 interaction sites,…
Liquid-liquid equilibrium (LLE) phase diagrams have been determined, by means of the critical opalescence method with a laser scattering technique, for the mixtures 4-phenylbutan-2-one + CH$_3$(CH$_2$)$_n$CH$_3$ ($n = 10,12,14$) and for…
A novel lattice Boltzmann (LB) model with self-tuning equation of state (EOS) is developed in this work for simulating coupled thermo-hydrodynamic flows. The velocity field is solved by the recently developed multiple-relaxation-time (MRT)…
As a first step toward a multi-phase equation of state for dense water, we develop a temperature-dependent equation of state for dense water covering the liquid and plasma regimes and extending to the super-ionic and gas regimes. This…
The interface between the vapor and liquid phase of quadrupolar-dipolar fluids is the seat of an electric interfacial potential whose influence on ion solvation and distribution is not yet fully understood. To obtain further microscopic…
Understanding fluid phase behavior in high pressure and high temperature conditions is crucial for developing high-fidelity simulations of chemically reacting flows in liquid-fueled combustion systems. The study of vapor-liquid equilibrium…
We present a new equation of state (EOS) for dense hydrogen/helium mixtures which covers a range of densities from $10^{-8}$ to $10^6$ g.cm$^{-3}$, pressures from $10^{-9}$ to $10^{13}$ GPa and temperatures from $10^{2}$ to $10^{8}$ K. The…
Monte Carlo simulations are presented for a coarse-grained model of real quadrupolar fluids. Molecules are represented by particles interacting with Lennard-Jones forces plus the thermally averaged quadrupole-quadrupole interaction. The…
Enskog-Vlasov equation is currently the most sophisticated kinetic model for describing non-equilibrium evaporative flows. While it enables more efficient simulations than the molecular dynamics (MD) methods, its accuracy in reproducing the…
A simple fluid, described by point-like particles interacting via the Lennard-Jones potential, is considered under confinement in a slit geometry between two walls at distance Lz apart for densities inside the vapor-liquid coexistence…
Curved fluid interfaces are investigated on the nanometre length scale by molecular dynamics simulation. Thereby, droplets surrounded by a metastable vapour phase are stabilized in the canonical ensemble. Analogous simulations are conducted…