Classical molecular simulations of complex industrially-important systems on the Intel Paragon

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Advances in parallel supercomputing now make possible molecular-based engineering and science calculations that will soon revolutionize many technologies, such as those involving polymers and those involving aqueous electrolytes. We have developed a suite of message-passing codes for classical molecular simulation of such complex fluids and amorphous materials and have completed a number of demonstration calculations of problems of scientific and technological importance with each. In this overview paper we will outline the techniques for classical molecular simulation of these industrially-important systems on the Inter Paragon and we will summarize some of the important scientific and technical results of the varied ... continued below

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7 p.

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Cochran, H.D.; LoCascio, P.F. & Cummings, P.T. June 1, 1996.

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Advances in parallel supercomputing now make possible molecular-based engineering and science calculations that will soon revolutionize many technologies, such as those involving polymers and those involving aqueous electrolytes. We have developed a suite of message-passing codes for classical molecular simulation of such complex fluids and amorphous materials and have completed a number of demonstration calculations of problems of scientific and technological importance with each. In this overview paper we will outline the techniques for classical molecular simulation of these industrially-important systems on the Inter Paragon and we will summarize some of the important scientific and technical results of the varied applications, including the following: (1) Parallel codes for quatemion dynamics using techniques for handling long-range Coulombic forces allow study of ion pairing in supercritical aqueous electrolyte solutions. Ion pairing lies at the heart of technological problems with corrosion and solids deposition in industrial processes utilizing high temperature water. (2) Non-equilibrium, multiple time step molecular dynamics lets us investigate the rheology of molecular fluids. Such calculations enable the molecular-based design of new synthetic lubricants of importance in the automotive engines of the future. (3) Chain molecule Monte Carlo simulations in the Gibbs ensemble now permit calculation of phase equilibrium of long-chain molecular systems. With complementary equilibrium molecular dynamics (with multiple time steps) we have been able to gain fundamental insight into the technologically-important problem of liquid-liquid phase separation in polymer blends.

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7 p.

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OSTI as DE96010572

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  • 1996. Intel supercomputer user group (ISUG), Knoxville, TN (United States), 19-22 Jun 1996

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  • Other: DE96010572
  • Report No.: CONF-9606195--4
  • Grant Number: AC05-96OR22464
  • Office of Scientific & Technical Information Report Number: 236235
  • Archival Resource Key: ark:/67531/metadc669416

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Office of Scientific & Technical Information Technical Reports

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

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  • June 1, 1996

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  • June 29, 2015, 9:42 p.m.

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  • Jan. 25, 2016, 4:34 p.m.

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Cochran, H.D.; LoCascio, P.F. & Cummings, P.T. Classical molecular simulations of complex industrially-important systems on the Intel Paragon, article, June 1, 1996; Tennessee. (digital.library.unt.edu/ark:/67531/metadc669416/: accessed April 24, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.