Equilibration strategies in molecular dynamics simulation of polyethers

Electrochimica Acta

Volumn 43, Issue 10-11, 1998, Pages 1381-1386

  Amini, M ^a,b   Forsyth, M ^a   Gruenhut, S ^a   Meakin, P ^a   MacFarlane, D R ^a  

^a MONASH UNIVERSITY   (Australia)

^b ISFAHAN UNIVERSITY OF TECHNOLOGY   (Iran)

Author keywords

Ether; Molecular dynamics; Simulation

Indexed keywords

AMORPHOUS MATERIALS; BOUNDARY CONDITIONS; COMPUTER SIMULATION; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; POLYELECTROLYTES; THERMODYNAMIC PROPERTIES;

AMORPHOUS POLYMER SYSTEMS; EQUILIBRATION METHOD; TETRAGLYME;

POLYETHERS;

EID: 0032310222     PISSN: 00134686     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0013-4686(97)10048-2     Document Type: Article

References (18)

1. D. N. Theodorou and U. W. Suter, Macromolecules 18, 1467 (1985).
2. B. R. Gelin, Molecular Modeling of Polymer Structures and Properties, Hanser Publ (1994).
3. M. Hutnik, F. T. Gentile, P. J. Ludovice, U. W. Suter and A. S. Argon, Macromolecules 24, 5962 (1991).
4. K. Laasonen and M. L. Klein, J. Chem. Soc., Faraday Trans. 91, 2633 (1995).
5. M. P. Allen and D. J. Tildesley, Computer Simulations of Liquids, Clarendon Press Oxford (1989).
6. S. Neyertz, J. O. Thomas and D. Brown, Computational Polym Science 5, 107 (1995).
7. F. Muller-Plathe and W. F. van Gunsteren, J. Chem. Phys. 103, (114745 (1995).
8. V. Payne, J. Xu., M. Forsyth, M. Ratner, D. F. Shriver, S. de LeeuW, J. Chem. Phys. 103, (19)8734 (1995).
9. C. R. A. Catlow and G. Mills, Electrochim. Acta 40, 2057 (1995).
10. Discover. 95.0/3.0.0, Biosym/MSI San Diego, (October 1995).
11. J. A. Maple, M. J. Hwang, T. P. Stockfisch, U. Dinur, M. Waldman, C. S. Ewig and A. T. Hagler, J. Comput. Chem. 15, 162 (1994).
12. M. J. Hwang, T. P. Stockfisch and A. T. Hagler, J. Am. Chem. Soc. (1994).
13. Discover User Guide, Biosym/MSI San Diego, Chap. 4 (October 1995), p. 5.
14. S. Nose, J. Mol. Phys. 52, 255 (1984).
15. S. Nose, J. Chem. Phys. 81, 511 (1984).
16. W. Hoover, Phys. Rev. A31, 1695 (1985).
17. H. C. Andersen, J. Chem. Phys. 72, 2384 (1984).
18. P. Meakin, S. Gruenhut, M. Amini, M. Forsyth and D. R. MacFarlane, Molecular Simulations, to be published in.