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Generating initial polymer structures need to be performed before studying polymer properties and performing polymer design. We generate initial polymeric structures in meso- and microscopic lenght scales. Once generated the polymeric structures are then used to study mechanical properties and diffusion of small gases.



REFERENCES:

  1. Brown W.M., Martin S, Rintoul, M.D, Faulon J.L. The Signature Molecular Descriptor. 6. Designing Novel Polymers with Targeted Properties, J. Chem. Info. Info. Model., in press, 2005. (.pdf manuscript).
  2. Faulon, J. L., Stochastic Generator of Chemical Structure. (4) Building Polymeric Systems with Specified Properties, J. Comput. Chem., 2001, 22, 580-590. (link to journal)
  3. Tokarski, J. S. ; Hopfinger, A. J. ; Hobbs, J. D. ; Ford, D. M. ; Faulon, J. L., Molecular Modeling of Polymer 17. Simulation and QSPR Analyses of Transport Behavior in Amorphous Polymeric Materials, Computational and Theoretical Polymer Science, 1997, 23, 199-214.
  4. Faulon, J. L. ; Hobbs, J. D. ; Ford, D. M. ; Wilcox, R. T., Massively Parallel Simulations of Diffusion in Dense Polymeric Structures, Proccedings SC97, 1-12,1997. (link to journal).