Molecular Dynamics Simulation on Diffusion and Adsorption Behavior of Dinitrogen Tetroxide in Fluoroether Rubber
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Affiliation:

1.Beijing Engineering Research Center of Advanced Elastomers, Beijing University of Chemical Technology, Beijing 100029;2.Unit 91515 of the People’s Liberation Army, Sanya 572000;3.Aerospace Research Institute of Materials & Processing Technology, Beijing 100076

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TQ330

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    Abstract:

    The influence of the dinitrogen tetroxide (N2O4) content, temperature and pressure on the diffusion and adsorption behavior of N2O4 in fluoroether rubber was investigated by employing the full atomic molecular dynamics simulation and grand canonical Monte Carlo simulation. The results show that the free volume of the system increases with the N2O4 content, which enhances their diffusion coefficient. In addition, the free volume of the system becomes smaller with increasing the external pressure which reduces the diffusion coefficient. Furthermore, the high temperature increases not only the free volume but also the velocity of atoms. As a result, the diffusion coefficient of N2O4 is increased which exhibits an Arrhenius-like behavior. Moreover, the solubility coefficient of N2O4 in fluoroether rubber decreases rapidly with the increase of temperature. Therefore, the permeability coefficient of N2O4 in fluoroether rubber first increases slightly and then decreases with the increase of temperature.

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History
  • Received:June 19,2020
  • Revised:March 17,2021
  • Adopted:October 09,2020
  • Online: June 03,2021
  • Published: