相关论文: Thermodynamic Models for Vapor-Liquid Equilibria o…

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…

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…

A systematic investigation on vapor-liquid equilibria (VLE) of dipolar and quadrupolar fluids is carried out by molecular simulation to develop a new Helmholtz energy contribution for equations of state (EOS). Twelve two-center…

A set of molecular models for 78 pure substances from prior work is taken as a basis for systematically studying vapor-liquid equilibria (VLE) in ternary systems.All 33 ternary mixtures of these 78 components for which experimental VLE data…

The limited availability of accurate experimental data in wide ranges of pressure, temperature, and composition is the main constraining factor for the proper development and assessment of thermodynamic models and equations of state. In the…

Continuing our study on ($CO_{2}$ + $O_{2}$) mixtures, this work reports new experimental($p$, $\rho$, $T$) data for two oxygen-rich mixtures with mole fractions $x$($O_{2}$) = (0.50 and 0.75) mol/mol, in the temperature range $T$ =…

noindent Henry's law constants of the solutes methane, nitrogen, oxygen and carbon dioxide in the solvent ethanol are predicted by molecular simulation. The molecular models for the solutes are taken from previous work. For the solvent…

Most of the existing classical CO$_2$ models fail to reproduce some or many experimental properties such as surface tension, vapor pressure, density and dielectric constant at difference thermodynamic conditions. Therfore, it is proposed a…

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 $0 \le Q^{*2} \le 4$…

TThis works proposes modifications to the values of input parameters in widely accepted semi-analytical models of thermodynamic properties of hydrogen and its binary mixtures to improve their prediction accuracy. The modifications include…

Numerical simulations of compressible fluid flows require an equation of state (EOS) to relate the thermodynamic variables of density, internal energy, temperature, and pressure. A valid EOS must satisfy the thermodynamic conditions of…

The equation of state (EOS) of materials at warm dense conditions poses significant challenges to both theory and experiment. We report a combined computational, modeling, and experimental investigation leveraging new theoretical and…

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…

A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…

A major challenge for molecular modeling consists in optimizing the unlike interaction potentials. In many cases, combination rules are generally suboptimal when accurate predictions of properties like the mixture vapor pressure are needed.…

In this paper, we consider a diffuse-interface gas-liquid two-phase flow model with inhomogeneous temperatures, in which we employ the Peng-Robinson equation of state and the temperature-dependent influence parameter instead of the van der…

We present an analytical model for calculating the thermodynamic properties of monoatomic liquids using a rough potential energy surface (PES). The PES is transformed into an equivalent simple harmonic oscillator. Without employing any…

Based on the earlier obtained equations of state for the ternary systems H2O-CO2-CaCl2 and H2O-CO2-NaCl, an equation of state for the four-component fluid system H2O-CO2-NaCl-CaCl2 is derived in terms of the Gibbs excess free energy. A…

The following paper has been motivated from recent works of Kremer, G.M [1, 4], Vardiashvili, G [2], Jantsch, R.C [3], Capozziello, S [5] on Van-Der-Waals EOS cosmology. The main aim for this paper is to analyze the thermodynamics of a…

In this paper we derive Kl\"umper-Batchelor-Pearce-Destri-de Vega type nonlinear integral equations for describing the thermodynamics in the sine-Gordon model, when a chemical potential coupled to the topological charge is also present in…