Simulation of the (vapor+liquid) equilibria of binary mixtures of benzene, cyclohexane, and hydrogen

Carrero-Mantilla, Javier

doi:10.1016/j.jct.2007.06.011

Cited by 7 publications

(4 citation statements)

References 55 publications

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“…Unless otherwise mentioned, a cutoff distance of 1.5 nm is used for all nonbonded interactions. From these simulations, we observe that the united-atom Errington−Panagiotopoulos potential, 33 which has been used in several studies involving benzene, 42,43 reproduces the experimental viscosity (at 293 K, the viscosity predicted from MD simulations using the Errington−Panagiotopoulos potential is 0.655 cP and the experimental value is 0.652 cP) and the CH−CH radial distribution function of benzene and is thus selected for this study. To the best of our knowledge, there are no earlier studies that computed viscosity using this model.…”

Section: Models and Computational Detailsmentioning

confidence: 88%

Explaining the Absence of High-Frequency Viscoelastic Relaxation Modes of Polymers in Dilute Solutions

Dalal

Larson

2013

Macromolecules

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Using multiscale modeling, including molecular dynamics simulations, with both united-atom and coarse-grained force fields, as well as Brownian dynamics simulations with still higher levels of coarse-graining, we explain the long-mysterious absence of high frequency modes in the viscoelastic spectrum of isolated polymer chains in good solvents, reported years ago by Schrag and co-workers. The relaxation spectrum we obtain for a chain of 30 monomers at atomistic resolution is, remarkably, a single exponential, while that of a coarse-grained chain of 100 monomers is well fit by only two modes. These results are very surprising in view of the many degrees of freedom possessed by these chains, and in view of the many relaxation modes present in melts of such chains. However, the result agrees perfectly with experimental observations of Schrag and co-workers. We also performed Brownian dynamics (BD) simulations in which the explicit solvent molecules are replaced by a viscous continuum, using chain models of varying degrees of resolution, both in the presence and absence of hydrodynamic interactions (HI). Although the local dynamics is suppressed by the addition of bending, torsion, side groups and excluded volume interactions (as suggested in Jain and Larson), none of the BD simulations predict a single exponential relaxation for a short polymer chain. The comparison of the relaxation of the bond vectors from different models indicates an additional slow-down in the presence of explicit solvent molecules, which is critical to obtain a single exponential relaxation for short chains. Our results indicate that the chain dynamics at small length scales (down to a few Kuhn steps) are significantly different from the predictions of models based on a continuum solvent, and finally help explain the experimental results of Schrag and co-workers.

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Section: Models and Computational Detailsmentioning

confidence: 88%

Explaining the Absence of High-Frequency Viscoelastic Relaxation Modes of Polymers in Dilute Solutions

Dalal

Larson

2013

Macromolecules

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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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“…[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. 29,[37][38][39] To use Eq.…”

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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Simulation of the (vapor+liquid) equilibria of binary mixtures of benzene, cyclohexane, and hydrogen

Cited by 7 publications

References 55 publications

Explaining the Absence of High-Frequency Viscoelastic Relaxation Modes of Polymers in Dilute Solutions

Explaining the Absence of High-Frequency Viscoelastic Relaxation Modes of Polymers in Dilute Solutions

Calculation Methods of Solution Chemical Potential and Application in Emulsion Microencapsulation

Widom insertion method in simulations with Ewald summation

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