Polymer Structure Prediction and Design

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).
    

Page maintained by Jean-Loup M. Faulon 

Back to Jean-Loup Faulon's home page.