Molecular dynamics simulation of diffusion of gases in pure and silica-filled poly(1-trimethylsilyl-1-propyne) [PTMSP]

Zhou, Junhong; Zhu, Ruixin; Zhou, Jinming; Chen, Minbo

doi:10.1016/j.polymer.2006.05.041

Cited by 60 publications

(56 citation statements)

References 20 publications

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“…The presence of zeolite fillers increases the diffusion time lag because of immobilizing adsorption sites so that additional time is required to accumulate the excess penetrant before a steady state can be reached, thus resulting in a diffusivity decrease [31]. The diffusion coefficients of gases increased with decreasing filler particle size; diffusivity O 2 (5 wt % LTA5-PTMSP) > diffusivity O 2 (5 wt % CHA-PTMSP) > diffusivity O 2 (5 wt % Rho-PTMSP), in agreement with the literature [37]. Arrhenius and Van't Hoff plots are presented in Figures 2-4 respectively.…”

Section: Resultssupporting

confidence: 88%

Selective, Room-Temperature Transformation of Methane to C1 Oxygenates by Deep UV Photolysis over Zeolites

et al. 2011

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Abstract:In this work, mixed matrix membranes (MMMs) composed of small-pore zeolites with various topologies (CHA (Si/Al = 5), LTA (Si/Al = 1 and 5), and Rho (Si/Al = 5)) as dispersed phase, and the hugely permeable poly(1-trimethylsilyl-1-propyne) (PTMSP) as continuous phase, have been synthesized via solution casting, in order to obtain membranes that could be attractive for oxygen-enriched air production. The O 2 /N 2 gas separation performance of the MMMs has been analyzed in terms of permeability, diffusivity, and solubility in the temperature range of 298-333 K. The higher the temperature of the oxygen-enriched stream, the lower the energy required for the combustion process. The effect of temperature on the gas permeability, diffusivity, and solubility of these MMMs is described in terms of the Arrhenius and Van't Hoff relationships with acceptable accuracy. Moreover, the O 2 /N 2 permselectivity of the MMMs increases with temperature, the O 2 /N 2 selectivities being considerably higher than those of the pure PTMSP. In consequence, most of the MMMs prepared in this work exceeded the Robeson's upper bound for the O 2 /N 2 gas pair in the temperature range under study, with not much decrease in the O 2 permeabilities, reaching O 2 /N 2 selectivities of up to 8.43 and O 2 permeabilities up to 4,800 Barrer at 333 K.

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Section: Resultssupporting

confidence: 88%

Selective, Room-Temperature Transformation of Methane to C1 Oxygenates by Deep UV Photolysis over Zeolites

et al. 2011

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“…where N is the number of atoms in the F-SSBR chain, r i (0) is the initial position coordinate of atom i, and r i (t) is the position coordinate of atom i at time t. jr i ðtÞ À r i ð0Þj 2 is the mean square displacement (MSD) of the atoms over time t. 39 The brackets denote that the average is taken for all atoms as well as over all time origins. Fig.…”

Section: Dynamics Properties For F-ssbr Chain In F-ssbr/resin Compositesmentioning

confidence: 99%

A combined molecular dynamics simulation and experimental method to study the compatibility between elastomers and resins

Guo

et al. 2018

RSC Adv.

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abcC5 and C9 petroleum resins are widely used in the rubber industry and their softening, tackifying and reinforcing effects highly depend on their compatibility and interaction strength with the rubber matrix.Herein, we chose five commercially used petroleum resins and two industrial solution polymerized styrene-butadiene rubbers (SSBR). By employing atomistic molecular dynamics (MD) simulation, the influence of resin composition on the compatibility was studied. Results show that different compatibility orders obtained from the solubility parameter (d), binding energy (E binding ), mean square displacement (MSD), and the related self-diffusion coefficient (D s ) match well with each other, and are consistent with our experimental solubility parameter data. More importantly, by calculating the non-bond energy (E nonbond ) between single resin chain and rubber units (styrene unit, trans-1,4 unit, cis-1,4 unit, and vinyl unit), it was found that the styrene unit has the strongest interaction with resins, while the cis-1,4 unit has the weakest, which fits well with the solubility parameter result that resins have better compatibility with SSBR than cis-polybutadiene rubber (cis-BR). This chain/unit level MD method saves much time compared to the traditional chain/chain level method. In general, by combining MD simulation and experiments, our work provides some guidance to a compatibility investigation between rubbers and resins, and may promote design and development of high-performance resins and other new materials.

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“…In several studies, many researchers applied molecular simulation to the model systems to predict the transport properties (solubility, diffusivity and permeability) of various gases into the desirable nanocomposite polymeric membranes [26,[46][47][48][49]. For example, Odegard et al [50] simulated the silica nanoparticle/ polyimide composites with various nanoparticle/polyimide interfacial treatments to predict their elastic properties.…”

Section: Introductionmentioning

confidence: 99%

“…For example, Odegard et al [50] simulated the silica nanoparticle/ polyimide composites with various nanoparticle/polyimide interfacial treatments to predict their elastic properties. Zhou et al [46] applied extensively the MD simulation technique to study the diffusion of gases into pure PTMSP and filled with silica particle.…”

Section: Introductionmentioning

confidence: 99%

Molecular simulation study of penetrant gas transport properties into the pure and nanosized silica particles filled polysulfone membranes

Golzar

Amjad‐Iranagh

Amani

et al. 2014

Journal of Membrane Science

127

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Molecular dynamics simulation of diffusion of gases in pure and silica-filled poly(1-trimethylsilyl-1-propyne) [PTMSP]

Cited by 60 publications

References 20 publications

Selective, Room-Temperature Transformation of Methane to C1 Oxygenates by Deep UV Photolysis over Zeolites

Selective, Room-Temperature Transformation of Methane to C1 Oxygenates by Deep UV Photolysis over Zeolites

A combined molecular dynamics simulation and experimental method to study the compatibility between elastomers and resins

Molecular simulation study of penetrant gas transport properties into the pure and nanosized silica particles filled polysulfone membranes

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