Molecular Dynamics Simulations of Helium Permeation in Polyimides with a Bulky Dianhydride and a Fluorinated Diamine

Neyertz, Sylvie

doi:10.1002/mats.200700017

Cited by 35 publications

(52 citation statements)

References 72 publications

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“…Molecular dynamics (MD) simulations represent an efficient alternative to chemical syntheses, making it possible to reduce both time and material resources and not only to interpret experimental investigation results at the molecular level but also to predict properties of novel polymer compounds before their synthesis. Furthermore, the MD method implemented into fully atomic models allows the effect of slight changes in the chemical structure of bulk PIs to be taken into account in order to optimize the performance of polyimide‐based materials …”

Section: Introductionmentioning

confidence: 59%

“…As it was mentioned above in the Introduction, a correct account for EI within atomistic force fields in the MD method is, nowadays, a nontrivial task due to the impossibility of a direct comparison of calculated partial atomic charges with experimental data . Partial atomic charges are calculated by means of quantum‐chemical methods from electronic orbital populations or electrostatic surface potential (ESP) and used further in MD force fields …”

Section: Methodsmentioning

confidence: 99%

“…In a number of studies, thermal properties of PIs are simulated with the use of force fields of the TRIPOS family . For each individual compound, the values of partial atomic charges are calculated by density functional theory (DFT) or Hartree‐Fock ( ab initio ) methods.…”

Section: Introductionmentioning

confidence: 99%

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Parameterization of electrostatic interactions for molecular dynamics simulations of heterocyclic polymers

Nazarychev

Larin

Yakimansky

et al. 2015

J Polym Sci B Polym Phys

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The paper focuses on the problem of electrostatic interactions in molecular dynamics simulations of thermal properties of heterocyclic polymers. The study focuses on three thermoplastic polyimides synthesized on the basis of 1,3-bis-(3 0 ,4-dicarboxyphenoxy)benzene (dianhydride R) and three diamines: 4,4 0 -bis-(4 00 -aminophenoxy) diphenylsulfone (diamine BAPS), 4,4 0 -bis-(4 00 -aminophenoxy) biphenyl (diamine BAPB), and 4,4 0 -bis-(4''-aminophenoxy) diphenyloxide (diamine BAPO). In the molecular dynamics simulations these polyimides were described by the Gromos53a5 force field. To parameterize the electrostatic interactions four methods of calculating the partial atomic charges were chosen: B3LYP/6-31G*(Mulliken), AM1(Mulliken), HF/6-31G*(Mulliken), and HF/6-31G*(ChelpG). As our parameterization is targeted to reproduce thermal properties of the thermoplastic polyimides, the choice of proper partial charges was finalized on a basis of the closest match between computational and experimental data for the thermal expansion coefficients of the polyimides below glass transition temperatures. Our finding clearly show that the best agreement with experimental data is achieved with the Mulliken partial atomic charges calculated by the Hartree-Fock method with 6-31G* basis set. Furthermore, in addition to the thermal expansion coefficients this set of partial atomic charges predicts an experimentally observed relationship between glass transition temperatures of the three polyimides under study:. A mechanism behind the change in thermal properties upon the change in the chemical structure in considered polyimides may be related to an additional spatial ordering of sulfone groups due to dipole-dipole interactions. Overall, the modified force-field is proved to be suitable for accurate prediction of thermal properties of thermoplastic polyimides and can serve as a basis for building up atomistic theoretical models for describing other heterocyclic polymers in bulk.

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Section: Introductionmentioning

confidence: 59%

Section: Methodsmentioning

confidence: 99%

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Parameterization of electrostatic interactions for molecular dynamics simulations of heterocyclic polymers

Nazarychev

Larin

Yakimansky

et al. 2015

J Polym Sci B Polym Phys

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“…The interaction potential is presented in “Interaction Potential” section. In “Dry Polysulfones” section, the hybrid pivot Monte Carlo–Molecular Dynamics (PMC–MD) technique167–179 is validated for these polysulfones and used to generate bulk models. In “Hydrated Polysulfones” section, different hydrated systems with different water contents are simulated and analyzed in terms of swelling, energetic properties, specific interactions between polymer, and water, existence of “water bridges,” water clusters and water mobility as a function of the water content.…”

Section: Introductionmentioning

confidence: 99%

A molecular dynamics simulation study of three polysulfones in dry and hydrated states

Marque¹,

Verdú²,

Prunier³

et al. 2010

J Polym Sci B Polym Phys

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Molecular dynamics (MD) simulations of three polysulfones (poly(ether sulfone) PESU, poly(phenylene sulfone) PPSU and polysulfone PSU) in dry and hydrated states were undertaken in order to study the specific interactions between water and glassy polymer matrices of the same structural family. Dry polysulfone models were generated using a hybrid pivot Monte Carlo‐MD single‐chain sampling technique and the resulting relaxed densities were found to be in close agreement with experimental data. Hydrated systems are found to reproduce quite well volumetric changes experimentally observed. The concentrations of sulfonic groups can explain qualitatively their different water solubilities. Water is preferentially hydrogen‐bonded to two sites which either link two polymer sites, or one polymer site and another water, or two other waters. A detailed analysis of these water bridges that are formed is presented. Only a small quantity of potential bridging sites are occupied for water contents near the experimental saturation. The free fractional volumes, the probe accessible volumes, the swelling of the polymers, the water‐polymer interactions and the hydrogen bond lifetimes, are also presented for these polysulfones. Water‐water interactions and water clusters are found to be more important in the more hydrophilic PESU in comparison to the less hydrophilic PSU. © 2010 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys, 2010

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“…Pan et al15 applied atomic modeling techniques to three polyimides with different methylene spacing groups in biphenyl side chains, to reveal the structure–property relationship of polyimide. Neyertz et al16–18 investigated the effects of system size, different dianhydride and diamine on the diffusion of gas molecules, and the mobility modes of gas. Sridhar et al19 performed molecular dynamics simulations to compute the sorption of CO 2 , H 2 S, CH 4 , O 2 , and N 2 gases in polyamide membrane to corroborate the theoretical study with experimentally determined gas transport properties.…”

Section: Introductionmentioning

confidence: 99%

Influence of flexible oligo(tetrafluoroethene) segment on the sorption and diffusion of carbon dioxide in poly(amide‐imide) membranes

Chen

Huang

Liu

et al. 2010

J of Applied Polymer Sci

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Molecular simulations have been used to study the sorption and diffusion properties of carbon dioxide in a series of poly (amide-imide) (PAI) membranes containing oligo(tetrafluoroethene) segment with various numbers (n ¼ 0, 1, 2, 3, and 4) of tetrafluoroethene units. The solubility and self-diffusion coefficients were computed by the Grand Canonical Monte Carlo (GCMC) method and molecular dynamics (MD) simulations respectively. It was found that increasing the fluorine content of the polymer membrane reduced the associated glass transition temperature (T g ) and led to an increase in diffusion coefficient of carbon dioxide. Results indicate that penetrant molecule's diffusion coefficient is strongly dependent on chain mobility. It is also noticed that the radial distribution functions (RDFs) are inconsistent with the d-spacings of PAIs calculated form X-ray data. This is also thought to be tied to the number of degrees of freedom of the chain. Finally, this study gives a useful insight into how PAIs with high fluorine content can be tailored with a high permeability to carbon dioxide.

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Molecular Dynamics Simulations of Helium Permeation in Polyimides with a Bulky Dianhydride and a Fluorinated Diamine

Cited by 35 publications

References 72 publications

Parameterization of electrostatic interactions for molecular dynamics simulations of heterocyclic polymers

Parameterization of electrostatic interactions for molecular dynamics simulations of heterocyclic polymers

A molecular dynamics simulation study of three polysulfones in dry and hydrated states

Influence of flexible oligo(tetrafluoroethene) segment on the sorption and diffusion of carbon dioxide in poly(amide‐imide) membranes

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