Modeling of helix reversal defects in polytetrafluoroethylene: I. Force field development and molecular mechanics calculations

Polymer

Volumn 40, Issue 16, 1999, Pages 4667-4672

  Holt, D B ^a   Farmer, B L ^a  

^a University of Virginia   (United States)

Author keywords

Fluoropolymers; Force field; Molecular mechanics

Indexed keywords

ALGORITHMS; COMPUTATIONAL METHODS; CONFORMATIONS; CRYSTAL DEFECTS; ELECTRON ENERGY LEVELS; LEAST SQUARES APPROXIMATIONS; MATHEMATICAL MODELS; MOLECULAR CRYSTALS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; OLIGOMERS; X RAY CRYSTALLOGRAPHY;

FORCE FIELD; NONLINEAR LEAST SQUARES FITTING ALGORITHM;

POLYTETRAFLUOROETHYLENES;

POLITEF;

ANALYTIC METHOD; CONFERENCE PAPER; CRYSTAL STRUCTURE; MATHEMATICAL ANALYSIS; MOLECULAR DYNAMICS; MOLECULAR MODEL; STRUCTURE ANALYSIS;

EID: 0032811535     PISSN: 00323861     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0032-3861(99)00075-0     Document Type: Conference Paper

References (13)

1. Farmer B.L., Eby R.K. Polymer. 26:1985;1944.
2. Farmer B.L., Eby R.K. Polymer. 22:1981;1487.
3. Eby R.K., Clark E.S., Farmer B.L., Piermarini G.J., Block S. Polymer. 31:1990;2227.
4. Holt D.B., Farmer B.L., Macturk K.S., Eby R.K. Polymer. 37:1996;1847.
5. Rosi-Schwartz B., Mitchell G.R. Polymer. 35:1994;3139.
6. Boerio F.J., Koenig J.L. J Chem Phys. 52:(9):1970;4826.
7. Karasawa N., Goddard W.A. III. Macromolecules. 25:1992;7268.
8. 2 3.0 Analytical Instruments, 1997. San Diego: Molecular Simulations Inc., 1997.
9. Smith G.D., Jaffe R.L., Yoon D.Y. Macromolecules. 27:1994;3166.
10. Weeks J.J., Clark E.S., Eby R.K. Polymer. 22:1981;1480.
11. Mark JE, editor. Physical properties of polymers handbook. New York: AIP Press, 1996.
12. Macturk K.S., Farmer B.L., Eby R.K. Polymer International. 37:1995;157.
13. Brown R.G. J Chem Phys. 40:(10):1964;2900.