相关论文: Prediction of ternary vapor-liquid equilibria for …
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…
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…
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.…
Computer simulations using atomistic model are carried out to investigate the stability of ternary systems of pure or mixed fatty alcohols, cetrimide, and water. These semi$-$solid oil-in-water systems are used as the main component of…
The influence of the unlike Lennard-Jones (LJ) parameters on vapor-liquid equilibria of mixtures is investigated and the performance of eleven combining rules is assessed. In the first part of the work, the influence of the unlike LJ size…
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 $0 \le Q^{*2} \le 4$…
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…
The structure and stability of ternary systems prepared with polysorbate 60 and various combinations of cetyl (C16) and stearyl (C18) alcohols (fatty alcohol 16g, polysorbate 4g, water 180g) were examined as they aged over 3 months at 25oC.…
We have carried out extensive equilibrium molecular dynamics (MD) simulations to investigate the Liquid-Vapor coexistence in partially miscible binary and ternary mixtures of Lennard-Jones (LJ) fluids. We have studied in detail the time…
This paper describes an isobaric semi-grand canonical ensemble Monte Carlo scheme for the accurate study of phase behaviour in ternary fluid mixtures under the experimentally relevant conditions of prescribed pressure, temperature and…
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…
At the Institute for Thermodynamics and Thermal Process Engineering (ITT) about 100 molecular models for pure substances have been developed so far. These models reproduce vapor pressure, saturated liquid density, and enthalpy of…
We explored the composition dependence of a rather comprehensive set of properties of liquid water-ethanol mixtures by using the isobaric-isothermal molecular dynamics computer simulations. The united atom non-polarizable model from the…
Transport properties of liquid methanol and ethanol are predicted by molecular dynamics simulation. The molecular models for the alcohols are rigid, non-polarizable and of united-atom type. They were developed in preceding work using…
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,…
We present a thermodynamically consistent model of a ternary fluid interacting with elastic membranes. Following a free-energy modelling approach and taking into account the thermodynamics laws, we derive the equations governing the ternary…
A lattice Boltzmann model for amphiphilic fluid dynamics is presented. It is a ternary model, in that it conserves mass separately for each chemical species present (water, oil, amphiphile), and it maintains an orientational degree of…
Stimulated by experimental evidence in the field of solution--born thin films, we study the morphology formation in a three state lattice system subjected to the evaporation of one component. The practical problem that we address is the…
A recently introduced particle-based model for fluid dynamics with continuous velocities is generalized to model immiscible binary mixtures. Excluded volume interactions between the two components are modeled by stochastic multiparticle…
Much of our understanding of the physical properties of raft domains in biological membranes, and some insight into the mechanisms underlying their formation stem from atomistic simulations of simple model systems, especially ternary…