Participation of molecular simulation in the development of molecular-thermodynamic models

Hu, Ying; Liu, Honglai

doi:10.1016/j.fluid.2005.12.015

Cited by 10 publications

(5 citation statements)

References 60 publications

(60 reference statements)

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“…Molecular simulation is an important tool to test the theoretically based model [66]. There are many simulation data for SW monomers at different reduced well width using different techniques reported in literatures.…”

Section: Comparison Between Predicted and Simulated Results For Modelmentioning

confidence: 99%

A new development of equation of state for square-well chain-like molecules with variable width 1.1≤λ≤3

Peng

et al. 2009

Fluid Phase Equilibria

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Section: Comparison Between Predicted and Simulated Results For Modelmentioning

confidence: 99%

A new development of equation of state for square-well chain-like molecules with variable width 1.1≤λ≤3

Peng

et al. 2009

Fluid Phase Equilibria

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“…Diffusion may even be the rate determining process in mass transfer unit operations 2 so that knowledge of the mutual diffusion coefficients is required for their design and optimization. 3 To determine diffusion coefficients, experimental methods, molecular simulation, theoretical or empirical approaches are used. Numerous theoretical and empirical approaches to predict mutual diffusion coefficients in multicomponent mixtures can be found in the literature.…”

Section: Introductionmentioning

confidence: 99%

Mutual diffusion in the ternary mixture of water + methanol + ethanol and its binary subsystems

Pařez

Guevara‐Carrion

Hasse

et al. 2013

Phys. Chem. Chem. Phys.

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Mutual diffusion is investigated by means of experiment and molecular simulation for liquid mixtures containing water + methanol + ethanol. The Fick diffusion coefficient is measured by Taylor dispersion as a function of composition for all three binary subsystems under ambient conditions. For the aqueous systems, these data compare well with literature values. In the case of methanol + ethanol, experimental measurements of the Fick diffusion coefficient are presented for the first time. The Maxwell-Stefan diffusion coefficient and the thermodynamic factor are predicted for the ternary mixture as well as its binary subsystems by molecular simulation in a consistent manner. The resulting Fick diffusion coefficient is compared to present measurements and that obtained from the classical simulation approach, which requires experimental vapor-liquid equilibrium or excess enthalpy data. Moreover, the self-diffusion coefficients and the shear viscosity are predicted by molecular dynamics and are favorably compared to experimental literature values. The presented ternary diffusion data should facilitate the development of aggregated predictive models for diffusion coefficients of polar and hydrogen-bonding systems.

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“…With the finite and bounded core-repulsion the penetrablesphere pair potential is described as (1) where ε(> 0) is the strength of the repulsive energy barrier between two overlapping spheres with the diameter σ when they penetrate each other. The PS model is simply reduced to the classical hard-sphere (HS) system when ε * (≡ ε/k B T) → ∞ (where T is the temperature and k B is the Boltzmann constant).…”

Section: Model and Theoretical Approachesmentioning

confidence: 99%

“…The effective model potentials can be of various nature, 1 and the different minimal model has to be considered accounting for the boundness of repulsive interactions in such soft-condensed systems. 2 One of the simplest model systems in this approach is the so-called penetrable-sphere (PS) fluids, in which two overlapping spheres can penetrate each other with the finite repulsive energy parameter.…”

Section: Introductionmentioning

confidence: 99%

A Modified Enskog-Like Equation of Self-Diffusion Coefficients for Penetrable-Sphere Model Fluids

Suh¹,

Liu²

2011

Bulletin of the Korean Chemical Society

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Molecular dynamics simulations have been performed to investigate the transport properties of self-diffusion coefficients in the penetrable-sphere model system. The resulting simulation data for the product of the packing fraction and the self-diffusion coefficient exhibit a transition from an increasing function of density in lower repulsive systems, where the soft-type collisions are dominant, to a decreasing function in higher repulsive systems, where most particle collisions are the hard-type reflections due to the low-penetrability effects. A modified Enskog-like equation implemented by the effective packing fraction with the mean-field energy correction is also proposed, and this heuristic approximation yields a reasonably good result even in systems of high densities and high repulsive energy barriers.

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Participation of molecular simulation in the development of molecular-thermodynamic models

Cited by 10 publications

References 60 publications

A new development of equation of state for square-well chain-like molecules with variable width 1.1≤λ≤3

A new development of equation of state for square-well chain-like molecules with variable width 1.1≤λ≤3

Mutual diffusion in the ternary mixture of water + methanol + ethanol and its binary subsystems

A Modified Enskog-Like Equation of Self-Diffusion Coefficients for Penetrable-Sphere Model Fluids

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