Molecular-level insight of the differences in the diffusion and solubility of penetrants in polypropylene, poly(propylmethylsiloxane) and poly(4-methyl-2-pentyne)

Yang, Quankui; Whiting, William I.

doi:10.1016/j.memsci.2017.12.011

Cited by 11 publications

(4 citation statements)

References 46 publications

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“…A large number of test particle insertions are implemented in well equilibrated configurations of the polymer systems obtained from MD or MC simulations. The method has been widely applied for the estimation of low concentration sorption of small molecules in polymer systems [7,43,44,45].…”

Section: Background and Methodologymentioning

confidence: 99%

Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers

Vergadou

Theodorou

2019

Membranes

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With a wide range of applications, from energy and environmental engineering, such as in gas separations and water purification, to biomedical engineering and packaging, glassy polymeric materials remain in the core of novel membrane and state-of the art barrier technologies. This review focuses on molecular simulation methodologies implemented for the study of sorption and diffusion of small molecules in dense glassy polymeric systems. Basic concepts are introduced and systematic methods for the generation of realistic polymer configurations are briefly presented. Challenges related to the long length and time scale phenomena that govern the permeation process in the glassy polymer matrix are described and molecular simulation approaches developed to address the multiscale problem at hand are discussed.

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Section: Background and Methodologymentioning

confidence: 99%

Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers

Vergadou

Theodorou

2019

Membranes

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“…Khawaja et al calculated the solubility of a gas in nitrile butadiene rubber using the local molecule number density as the physical quantity for detection [ 36 ]. Yang and Whiting calculated the solubility of methane and n-butane in polypropylene, propyl-methyl-siloxane, and 4-methyl-2-pentyne on the basis of the local particle number density [ 37 ]. Zanuy et al calculated the solubility of helium, argon, and methane in a poly-α-alkyl-β-L-aspartate solution based on the intermolecular distance [ 38 ].…”

Section: Optimization Of Widom Methods Based On Biased Samplingmentioning

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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“…Molecular dynamics (MD) simulations have been extensively used in order to investigate the permeation of gas molecules in glassy and rubbery polymers. 6,7 The studied rubbery polymers include silicon rubber, 8,9 styrene-butadiene rubber (SBR), 10,11 polyisobutylene, 12,13 natural rubber, 14 EPDM, 15 NBR, 11,16,17 and poly(butadiene). 18 No previous studies have been undertaken to investigate the diffusion and solubility of different gases in HNBR via MD simulations.…”

Section: Introductionmentioning

confidence: 99%

Molecular simulations of gas transport in hydrogenated nitrile butadiene rubber and ethylene–propylene–diene rubber

et al. 2020

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Molecular-level insight of the differences in the diffusion and solubility of penetrants in polypropylene, poly(propylmethylsiloxane) and poly(4-methyl-2-pentyne)

Cited by 11 publications

References 46 publications

Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers

Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers

Calculation Methods of Solution Chemical Potential and Application in Emulsion Microencapsulation

Molecular simulations of gas transport in hydrogenated nitrile butadiene rubber and ethylene–propylene–diene rubber

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