Solubility of solids in supercritical fluid using the hard-body expanded virial equation of state

Pai, Sung Jin; Bae, Young Chan

doi:10.1016/j.fluid.2013.08.004

Cited by 3 publications

(3 citation statements)

References 46 publications

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“…Albo et al calculated the chemical potential and solubility of naphthalene in supercritical carbon dioxide, which gave non-consistent results with the experimental data due to inappropriate force field parameters [ 28 ]. Coskuner and Deiters calculated the excess chemical potential of tritium molecules in water [ 29 ], Carrero-Mantilla et al computed the Henry constant of hydrogen in cyclohexane and benzene [ 30 ], and Pai et al calculated the excess chemical potential of naphthalene, benzoic acid, and phenanthrene in carbon dioxide through canonical ensemble Monte Carlo simulations [ 31 ].…”

Section: Widom Insertion Methodsmentioning

confidence: 99%

Calculation Methods of Solution Chemical Potential and Application in Emulsion Microencapsulation

Liu

Zhou

2021

Molecules

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Several new biased sampling methods were summarized for solution chemical potential calculation methods in the field of emulsion microencapsulation. The principles, features, and calculation efficiencies of various biased Widom insertion sampling methods were introduced, including volume detection bias, simulation ensemble bias, and particle insertion bias. The proper matches between various types of solution in emulsion and biased Widom methods were suggested, following detailed analyses on the biased insertion techniques. The volume detection bias methods effectively improved the accuracy of the data and the calculation efficiency by inserting detection particles and were suggested to be used for the calculation of solvent chemical potential for the homogeneous aqueous phase of the emulsion. The chemical potential of water, argon, and fluorobenzene (a typical solvent of the oil phase in double emulsion) was calculated by a new, optimized volume detection bias proposed by this work. The recently developed Well-Tempered(WT)-Metadynamics method skillfully constructed low-density regions for particle insertion and dynamically adjusted the system configuration according to the potential energy around the detection point, and hence, could be used for the oil-polymer mixtures of microencapsulation emulsion. For the macromolecule solutes in the oil or aqueous phase of the emulsion, the particle insertion bias could be applied to greatly increase the success rate of Widom insertions. Readers were expected to choose appropriate biased Widom methods to carry out their calculations on chemical potential, fugacity, and solubility of solutions based on the system molecular properties, inspired by this paper.

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Section: Widom Insertion Methodsmentioning

confidence: 99%

Calculation Methods of Solution Chemical Potential and Application in Emulsion Microencapsulation

Liu

Zhou

2021

Molecules

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“…The integral is easily calculate inside a canonical MC simulation by sampling the insertion probability exp(−βΔU) after the simulation with N particles has fully equilibrated. [28][29][30][31][32] Widom's method has been widely used for evaluating the excess chemical potential for different systems, such as supercritical fluid-solid equilibria, 33,34 mixture of Argon and 1-magne-4polybutadiene, 35 and binary phases. 36 The Widom insertion method was also used to calculate ionic solvation free energy in atomistic simulations.…”

Section: Article Scitationorg/journal/jcpmentioning

confidence: 99%

Widom insertion method in simulations with Ewald summation

Bakhshandeh

Levin

2022

The Journal of Chemical Physics

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We discuss the application of the Widom insertion method for calculation of the chemical potential of individual ions in computer simulations with Ewald summation. Two approaches are considered. In the first approach, an individual ion is inserted into a periodically replicated overall charge neutral system representing an electrolyte solution. In the second approach, an inserted ion is also periodically replicated, leading to the violation of the overall charge neutrality. This requires the introduction of an additional neutralizing background. We find that the second approach leads to a much better agreement with the results of grand canonical Monte Carlo simulation for the total chemical potential of a neutral ionic cluster.

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“…Given the characteristics of supercritical fluids and increasing use of them, modeling and simulating these types of systems is of particular importance. Also, due to high pressure and importance of intermolecular forces at high pressures, finding equation that can predict the behavior of these systems as well, has great importance [6]. Among the work done in the field of extraction using supercritical fluids, different modes of equations is used in a number of semi-empirical equations.…”

Section: Introductionmentioning

confidence: 99%

Applications of SSAFT EOS for determination of the solubilities of solid compounds in supercritical CO<sub>2</sub>.

Hamidreza¹,

Fatemeh²,

Nooshin³

et al. 2016

J. Fundam and Appl Sci.

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Solubility of solids in supercritical fluid using the hard-body expanded virial equation of state

Cited by 3 publications

References 46 publications

Calculation Methods of Solution Chemical Potential and Application in Emulsion Microencapsulation

Calculation Methods of Solution Chemical Potential and Application in Emulsion Microencapsulation

Widom insertion method in simulations with Ewald summation

Applications of SSAFT EOS for determination of the solubilities of solid compounds in supercritical CO<sub>2</sub>.

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