Configurational temperature and pressure molecular dynamics: Review of current methodology and applications to the shear flow of a simple fluid

Molecular Physics

Volumn 104, Issue 22-24, 2006, Pages 3735-3749

  Travis, Karl P ^a   Braga, Carlos ^a  

^a UNIVERSITY OF SHEFFIELD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; PHASE EQUILIBRIA; PRESSURE CONTROL; SHEAR FLOW; TEMPERATURE CONTROL;

CONFIGURATIONAL METHODS; EQUILIBRIUM MOLECULAR DYNAMICS; ISOTHERMAL-ISOBARIC ENSEMBLES; KINETIC TEMPERATURE;

MOLECULAR DYNAMICS;

EID: 34247557271     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970601014880     Document Type: Conference Paper

References (31)

1. H. H. Rugh, Phys. Rev. Lett. 78, 772 (1997).
2. J. G. Powles, G. Rickayzen, and D. M. Heyes, Molec. Phys. 103, 1361 (2005).
3. B. D. Butler, G. Ayto, O. G. Jepps, and D. J. Evans, J. Chem. Phys. 109, 6519 (1998).
4. J. J. Erpenbeck, Phys. Rev. Lett. 52, 1333 (1984).
5. D. J. Evans and G. P. Morriss, Phys. Rev. Lett. 56, 2172 (1986).
6. D. J. Evans, S. T. Cui, H. J. M. Hanley, and G. C. Straty, Phys. Rev. A 46, 6731 (1992).
7. D. J. Evans and G. P. Morriss, Statistical Mechanics of Nonequilibrium Liquids (Academic Press, London, 1990).
8. O. G. Jepps, G. Ayton, and D. J. Evans, Phys. Rev. E 62, 4757 (2000).
9. J. Delhommelle and D. J. Evans, Molec. Phys. 99, 1825 (2001).
10. L. Lue, O. G. Jepps, J. Delhommelle, and D. J. Evans, Molec. Phys. 100, 2387 (2002).
11. G. Ayton, O. G. Jepps, and D. J. Evans, Molec. Phys. 96, 915 (1999).
12. J. Delhommelle and D. J. Evans, J. Chem. Phys. 114, 6236 (2001).
13. J. Delhommelle and D. J. Evans, J. Chem. Phys. 114, 6229 (2001).
14. J. Delhommelle and D. J. Evans, J. Chem. Phys. 117, 6016 (2002).
15. J. Delhommelle, J. Petravic, and D. J. Evans, Phys. Rev. E 68, 031201 (2003).
16. J. Delhommelle, J. Petravic, and D. J. Evans, J. Chem. Phys. 119, 11005 (2003).
17. J. Delhommelle, J. Petravic, and D. J. Evans, J. Chem. Phys. 120, 6117 (2004).
18. J. Delhommelle, Eur. Phys. J. E 15, 65 (2004).
19. C. Braga and K. P. Travis, J. Chem, Phys. 123, 134101 (2005).
20. C. Braga and K. P. Travis, J. Chem. Phys. 124, 104102 (2006).
21. W. G. Hoover, Computational Statistical Mechanics (Elsevier, Amsterdam, 1991).
22. A. Samoletov, M. Chaplain, and C. Dettman, Los Alamos National Laboratory Print Archive; http://arxiv.org/pdf/physics/0412163 (2004).
23. D. Kusnezov, A. Bulgac, and W. Bauer, Ann. Phys. 204, 1.55 (2004).
24. A. Baranyai, J. Chem. Phys. 112, 3964 (2000).
25. D. Frenkel and B. Smit, Understanding Molecular Simulation (Academic Press, San Diego, 2002).
26. W. Smith, C. W. Yong, and P. M. Rodger, Molec. Sim. 28, 385 (2002).
27. K. P. Travis, P. J. Daivis, and D. J. Evans, J. Chem. Phys. 103, 10638 (1995).
28. J. Delhommelle (2006) private communication.
29. P. J. Daivis and D. J. Evans, J. Chem. Phys. 100, 541 (1994).
30. J. T. Bosko, B. D. Todd, and R. J. Sadus, J. Chem. Phys. 123, 034905 (2005).
31. K. P. Travis, D. J. Searles, and D. J. Evans, Molec. Phys. 95, 195 (1998).