Molecular Dynamics Simulation of Diffusion Behavior of Benzene/Water in PDMS-Calix[4]arene Hybrid Pervaporation Membranes

Li, Ben; Pan, Fusheng; Fang, Zhiping; Liu, Liang; Jiang, Zhongyi

doi:10.1021/ie0708935

Cited by 42 publications

(21 citation statements)

References 21 publications

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“…The suppression in segmental dynamics observed in ionomers relative to equivalent ion‐free polymers has often been attributed to the crosslinking effect of ionic aggregates . This crosslinking effect is emphasized by the seminal model of Eisenberg, Hird, and Moore (the EHM model), which suggests that the size of a reduced‐mobility region surrounding ionic aggregates is determined by the polymer chain stiffness, as characterized by its persistence length.…”

Section: Introductionmentioning

confidence: 99%

Roles of chain stiffness and segmental rattling in ionomer glass formation

Ruan

Simmons

2015

J Polym Sci B Polym Phys

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Ionomers-polymers with bound ionic moietieshave received interest for their exceptional properties including high toughness and ion conductivity. One of the primary effects of introduction of covalently bound ions to a polymer is alteration of its glass transition and segmental dynamics. The standard model for these alterations attributes them to a covalent 'tethering' effect in which segments near ionic aggregates are immobilized within a range related to the chain persistence length. Here, results from molecular dynamics simulations of glass formation in model ionomers of varying chain stiffness indicate that chain persistence length does not play a central role in ionic-aggregate-induced suppression of local segmental dynamics. Instead, these alterations are found to accord with more universal interface-induced alterations in glass-forming liquids, consistent with a recent study in which the present authors found a correlation between near-aggregate mobility suppression and the scale of segmental cooperative rearrangements. In this case, results indicate that shifts in the overall segmental relaxation times of these polymers can be quantitatively rationalized in terms of alterations in the Debye-Waller factor, reflecting changes in the local picosecond-timescale segmental rattling.

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Section: Introductionmentioning

confidence: 99%

Roles of chain stiffness and segmental rattling in ionomer glass formation

Ruan

Simmons

2015

J Polym Sci B Polym Phys

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“…The generalized interaction energy (IE) between the RBD/CTD-ACE2 and the drug that describes the system [ 41 , 42 ] is given by

…”

Section: Methodsmentioning

confidence: 99%

In silico Investigation on the Inhibiting Role of Nicotine/Caffeine by Blocking the S Protein of SARS-CoV-2 Versus ACE2 Receptor

et al. 2020

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In this paper, we studied the in silico interaction of angiotensin-converting enzyme 2 (ACE2) human receptor with two bioactive compounds, i.e., nicotine and caffeine, via molecular dynamic (MD) simulations. The simulations reveal the efficient blocking of ACE2 by caffeine and nicotine in the exposure to the spike (S) protein of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). We have selected the two most important active sites of ACE2-S protein, i.e., 6LZG and 6VW1, which are critically responsible in the interaction of S protein to the receptor and thus, we investigated their interaction with nicotine and caffeine through MD simulations. Caffeine and nicotine are interesting structures for interactions because of their similar structure to the candidate antiviral drugs. Our results reveal that caffeine or nicotine in a specific molar ratio to 6LZG shows a very strong interaction and indicate that caffeine is more efficient in the interaction with 6LZG and further blocking of this site against S protein binding. Further, we investigated the interaction of ACE2 receptor- S protein with nicotine or caffeine when mixed with candidate or approved antiviral drugs for SARS-CoV-2 therapy. Our MD simulations suggest that the combination of caffeine with ribavirin shows a stronger interaction with 6VW1, while in case of favipiravir+nicotine, 6LZG shows potent efficacy of these interaction, proposing the potent efficacy of these combinations for blocking ACE2 receptor against SARS-CoV-2.

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“…As expected, the observed diffusion flux increases as temperature increases, for each species studied. Diffusion coefficients are calculated from MD using Equation (11) and are listed in Table 1 for all short-chain simulation models for each penetrate type at Figure 2. Radius of gyration evolution during equilibration at 300 K with comparison to experimental data from [21,22].…”

Section: Short-chain Modelsmentioning

confidence: 99%

Molecular dynamics simulation of diffusion of small atmospheric penetratesin polydimethylsiloxane

Sudibjo

Spearot

2011

Molecular Simulation

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Motivated by the development of a microelectromechanical (MEMS) corrosion sensor which utilises a thin polydimethylsiloxane (PDMS) membrane as a permeable medium, molecular dynamics (MD) simulation is used to study the diffusion of CH 4 , N 2 and O 2 penetrates in uncrosslinked PDMS. Both PDMS and penetrates are modelled within the MD framework using a hybrid coarsegrained interatomic potential; the accuracy of this model and its ability to capture structural aspects of PDMS, including bulk densities and radius of gyration, is evaluated. Diffusion constants and activation energies are computed after reaching steady state using simulation models with 'long' and 'short' PDMS chains (above and below the entanglement molecular weight of PDMS, respectively). Diffusion coefficients computed using short-chain models are higher than those with long-chain models, due to the presence of molecular entanglements in the long-chain PDMS systems. A linear correlation is found between the natural logarithm of the diffusion constant and the activation energy for diffusion in agreement with experimentally determined phenomenological relationships.

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Molecular Dynamics Simulation of Diffusion Behavior of Benzene/Water in PDMS-Calix[4]arene Hybrid Pervaporation Membranes

Cited by 42 publications

References 21 publications

Roles of chain stiffness and segmental rattling in ionomer glass formation

Roles of chain stiffness and segmental rattling in ionomer glass formation

In silico Investigation on the Inhibiting Role of Nicotine/Caffeine by Blocking the S Protein of SARS-CoV-2 Versus ACE2 Receptor

Molecular dynamics simulation of diffusion of small atmospheric penetratesin polydimethylsiloxane

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