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Transport Properties of Thermoplastic R-BAPB Polyimide: Molecular Dynamics Simulations and Experiment.

ABSTRACT: The present work evaluates the transport properties of thermoplastic R-BAPB polyimide based on 1,3-bis(3,3',4,4'-dicarboxyphenoxy)benzene (dianhydride R) and 4,4'-bis(4-aminophenoxy)biphenyl (diamine BAPB). Both experimental studies and molecular dynamics simulations were applied to estimate the diffusion coefficients and solubilities of various gases, such as helium (He), oxygen (O2), nitrogen (N2), and methane (CH4). The validity of the results obtained was confirmed by studying the correlation of the experimental solubilities and diffusion coefficients of He, O2, and N2 in R-BAPB, with their critical temperatures and the effective sizes of the gas molecules, respectively. The solubilities obtained in the molecular dynamics simulations are in good quantitative agreement with the experimental data. A good qualitative relationship between the simulation results and the experimental data is also observed when comparing the diffusion coefficients of the gases. Analysis of the Robeson plots shows that R-BAPB has high selectivity for He, N2, and CO2 separation from CH4, which makes it a promising polymer for developing gas-separation membranes. From this point of view, the simulation models developed and validated in the present work may be put to effective use for further investigations into the transport properties of R-BAPB polyimide and nanocomposites based on it.

SUBMITTER: Volgin IV

PROVIDER: S-EPMC6918166 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature

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Transport Properties of Thermoplastic R-BAPB Polyimide: Molecular Dynamics Simulations and Experiment.

Volgin Igor V IV Andreeva Maria V MV Larin Sergey V SV Didenko Andrey L AL Vaganov Gleb V GV Borisov Ilya L IL Volkov Alexey V AV Klushin Leonid I LI Lyulin Sergey V SV

Polymers 20191029 11

The present work evaluates the transport properties of thermoplastic R-BAPB polyimide based on 1,3-bis(3,3',4,4'-dicarboxyphenoxy)benzene (dianhydride R) and 4,4'-bis(4-aminophenoxy)biphenyl (diamine BAPB). Both experimental studies and molecular dynamics simulations were applied to estimate the diffusion coefficients and solubilities of various gases, such as helium (He), oxygen (O2), nitrogen (N2), and methane (CH4). The validity of the results obtained was con ...[more]

PMID: 31671839

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Project description:The electrokinetic behavior of molecules in nanochannels (<100?nm in length) have generated interest due to the unique transport properties observed that are not seen in microscale channels. These nanoscale dependent transport properties include transverse electromigration arising from partial electrical double layer overlap, enhanced solute/wall interactions due to the small channel diameter, and field-dependent intermittent motion produced by surface roughness. In this study, the electrokinetic transport properties of deoxynucleotide monophosphates (dNMPs) were investigated, including the effects of electric field strength, surface effects, and composition of the carrier electrolyte (ionic concentration and pH). The dNMPs were labeled with a fluorescent reporter (ATTO 532) to allow tracking of the electrokinetic transport of the dNMPs through a thermoplastic nanochannel fabricated via nanoimprinting (110?nm?×?110?nm, width?×?depth, and 100??m in length). We discovered that the transport properties in plastic nanochannels of the dye-labeled dNMPs produced differences in their apparent mobilities that were not seen using microscale columns. We built histograms for each dNMP from their apparent mobilities under different operating conditions and fit the histograms to Gaussian functions from which the separation resolution could be deduced as a metric to gage the ability to identify the molecule based on their apparent mobility. We found that the resolution ranged from 0.73 to 2.13?at pH?=?8.3. Changing the carrier electrolyte pH?>?10 significantly improved separation resolution (0.80-4.84) and reduced the standard deviation in the Gaussian fit to the apparent mobilities. At low buffer concentrations, decreases in separation resolution and increased standard deviations in Gaussian fits to the apparent mobilities of dNMPs were observed due to the increased thickness of the electric double layer leading to a partial parabolic flow profile. The results secured for the dNMPs in thermoplastic nanochannels revealed a high identification efficiency (>99%) in most cases for the dNMPs due to differences in their apparent mobilities when using nanochannels, which could not be achieved using microscale columns.

Dataset Information

Transport Properties of Thermoplastic R-BAPB Polyimide: Molecular Dynamics Simulations and Experiment.

Publications

Transport Properties of Thermoplastic R-BAPB Polyimide: Molecular Dynamics Simulations and Experiment.

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