Massively Parallel Simulations of Diffusion in Dense Polymeric Structures

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An original computational technique to generate close-to-equilibrium dense polymeric structures is proposed. Diffusion of small gases are studied on the equilibrated structures using massively parallel molecular dynamics simulations running on the Intel Teraflops (9216 Pentium Pro processors) and Intel Paragon(1840 processors). Compared to the current state-of-the-art equilibration methods this new technique appears to be faster by some orders of magnitude.The main advantage of the technique is that one can circumvent the bottlenecks in configuration space that inhibit relaxation in molecular dynamics simulations. The technique is based on the fact that tetravalent atoms (such as carbon and silicon) fit in the ... continued below

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20 p.

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Faulon, Jean-Loup, Wilcox, R.T. November 1, 1997.

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  • Sandia National Laboratories
    Publisher Info: Sandia National Labs., Albuquerque, NM (United States)
    Place of Publication: Albuquerque, New Mexico

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An original computational technique to generate close-to-equilibrium dense polymeric structures is proposed. Diffusion of small gases are studied on the equilibrated structures using massively parallel molecular dynamics simulations running on the Intel Teraflops (9216 Pentium Pro processors) and Intel Paragon(1840 processors). Compared to the current state-of-the-art equilibration methods this new technique appears to be faster by some orders of magnitude.The main advantage of the technique is that one can circumvent the bottlenecks in configuration space that inhibit relaxation in molecular dynamics simulations. The technique is based on the fact that tetravalent atoms (such as carbon and silicon) fit in the center of a regular tetrahedron and that regular tetrahedrons can be used to mesh the three-dimensional space. Thus, the problem of polymer equilibration described by continuous equations in molecular dynamics is reduced to a discrete problem where solutions are approximated by simple algorithms. Practical modeling applications include the constructing of butyl rubber and ethylene-propylene-dimer-monomer (EPDM) models for oxygen and water diffusion calculations. Butyl and EPDM are used in O-ring systems and serve as sealing joints in many manufactured objects. Diffusion coefficients of small gases have been measured experimentally on both polymeric systems, and in general the diffusion coefficients in EPDM are an order of magnitude larger than in butyl. In order to better understand the diffusion phenomena, 10, 000 atoms models were generated and equilibrated for butyl and EPDM. The models were submitted to a massively parallel molecular dynamics simulation to monitor the trajectories of the diffusing species.

Physical Description

20 p.

Notes

OSTI as DE98000615

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  • Supercomputing `97: high performance networking and computing, San Jose, CA (United States), 15-21 Nov 1997; Other Information: DN: [540 409900]

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  • Other: DE98000615
  • Report No.: SAND--97-2692C
  • Report No.: CONF-971138--
  • Grant Number: AC04-94AL85000
  • Office of Scientific & Technical Information Report Number: 655248
  • Archival Resource Key: ark:/67531/metadc703294

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Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

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  • November 1, 1997

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  • Sept. 12, 2015, 6:31 a.m.

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  • April 14, 2016, 7:52 p.m.

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Faulon, Jean-Loup, Wilcox, R.T. Massively Parallel Simulations of Diffusion in Dense Polymeric Structures, article, November 1, 1997; Albuquerque, New Mexico. (digital.library.unt.edu/ark:/67531/metadc703294/: accessed October 20, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.