Measurement of nonequilibrium entropy from space-time thermodynamic integration

Journal of Chemical Physics

Volumn 129, Issue 2, 2008, Pages

  Ath̀nes, Manuel ^a   Adjanor, Gilles ^a,b  

^a CEA SACLAY   (France)

^b EDF R AND D   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ENTROPY; IMPORTANCE SAMPLING; INTEGRATION; MARKOV PROCESSES; MONTE CARLO METHODS; STOCHASTIC SYSTEMS;

ENSEMBLE AVERAGES; MARKOV CHAIN MONTE CARLO METHOD; NON EQUILIBRIUM TRAJECTORIES; OUT OF EQUILIBRIUM; STATISTICAL AVERAGE; STOCHASTIC DYNAMICS; THERMODYNAMIC INTEGRATION; THERMODYNAMIC PERTURBATION;

TRANSIENT ANALYSIS;

EID: 47349112432     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2953328     Document Type: Article

References (44)

1. R. Balian, From Microphysics to Macrophysics (Springer, New York, 2007).
2. R. Zwanzig, J. Chem. Phys. 0021-9606 10.1063/1.1740409 22, 1420 (1954).
3. J. Kirkwood, J. Chem. Phys. 0021-9606 10.1063/1.1749657 3, 300 (1935).
4. W. Watanabe and W. Reinhard, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.65.3301 65, 3301 (1990).
5. M. Rosenbiuth and A. Rosenbluth, J. Chem. Phys. 0021-9606 10.1063/1.1741967 23, 356 (1955).
6. G. M. Torrie and J. P. Valleau, J. Comput. Phys. 0021-9991 10.1016/0021-9991(77)90121-8 23, 187 (1977).
7. T. Lelìvre, M. Rousset, and G. Stoltz, J. Chem. Phys. 0021-9606 10.1063/1.2711185 126, 134111 (2007).
8. G. Crooks, Phys. Rev. E 1063-651X 10.1103/PhysRevE.61.2361 61, 2361 (2000).
9. G. N. Bochkov and Y. E. Kuzovlev, J. Exp. Theor. Phys. 45, 125 (1978). 1063-7761
10. G. N. Bochkov and Y. E. Kuzovlev, Physica A 106, 481 (1981). 0378-4371
11. C. Bennett, J. Comput. Phys. 0021-9991 10.1016/0021-9991(76)90078-4 22, 245 (1976).
12. C. Jarzynski, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.78.2690 78, 2690 (1997).
13. M. Ath̀nes, Phys. Rev. E 1063-651X 10.1103/PhysRevE.66.046705 66, 046705 (2002).
14. M. Ath̀nes, Eur. Phys. J. B 38, 651 (2004). 1434-6028
15. D. Wu and D. Kofke, J. Chem. Phys. 0021-9606 10.1063/1.1906209 122, 204104 (2005).
16. M. Rousset and G. Stoltz, J. Stat. Phys. 0022-4715 10.1007/s10955-006- 9090-2 123, 1251 (2006).
17. G. Adjanor and M. Ath̀nes, J. Chem. Phys. 0021-9606 10.1063/1.2137698 123, 234104 (2005).
18. M. Ath̀nes, Eur. Phys. J. B 1434-6028 10.1140/epjb/e2007-00201-9 58, 83 (2007).
19. G. Adjanor, M. Ath̀nes, and F. Calvo, Eur. Phys. J. B 1434-6028 10.1140/epjb/e2006-00353-0 53, 47 (2006).
20. S. Sun, J. Chem. Phys. 0021-9606 10.1063/1.1555845 118, 5769 (2003).
21. W. Lechner and C. Dellago, J. Stat. Mech.: Theory Exp. 2007, P04001. 1742-5468
22. G. Crooks, Phys. Rev. E 1063-651X 10.1103/PhysRevE.60.2721 60, 2721 (1999).
23. H. Qian, Phys. Rev. E 1063-651X 10.1103/PhysRevE.65.016102 65, 016102 (2001).
24. U. Seifert, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.95.040602 95, 040602 (2005).
25. A. Imparato and L. Peliti, Phys. Rev. E 1063-651X 10.1103/PhysRevE.74. 026106 74, 026106 (2006).
26. J. Kurchan, J. Stat. Mech.: Theory Exp. 2007, P07005. 1742-5468
27. G. Crooks (http://threeplusone.com/pubs/GECthesis/).
28. T. Yamada and K. Kawasaki, Prog. Theor. Phys. 0033-068X 10.1143/PTP.38.1031 38, 1031 (1967).
29. W. E and E. Vanden-Eijden, in Multiscale Modeling and Simulation, LNCSE, edited by, S. Attinger, and, P. Koumoutsakos, (Springer, New York, 2004), Vol. 39.
30. J. Zinn-Justin, Quantum Field Theory and Critical Phenomena (Clarendon, Oxford, 2002).
31. V. Y. Chernyak, M. Chertokov, and C. Jarzynski, J. Stat. Mech.: Theory Exp. 2006, P08001. 1742-5468
32. G. Crooks, J. Stat. Phys. 0022-4715 10.1023/A:1023208217925 90, 1481 (1998).
33. J. Kurchan, Physica A 0378-4371 10.1088/0305-4470/31/16/003 31, 3719 (1998).
34. L. Martyushev, A. Nazarova, and V. D. Seleznev, J. Phys. A: Math. Theor. 40, 371 (2007). 0031-8914
35. G. Stoltz, J. Comput. Phys. 0021-9991 10.1016/j.jcp.2006.12.006 225, 491 (2007).
36. C. Dellago, P. G. Bolhuis, F. S. Csajka, and D. Chandler, J. Chem. Phys. 0021-9606 10.1063/1.475562 108, 1964 (1998).
37. C. Dellago, P. G. Boihuis, and P. Geissler, Adv. Chem. Phys. 0065-2385 10.1002/0471231509.ch1 123, 1 (2002).
38. P. Bolhuis, D. Chandler, C. Dellago, and P. Geissler, Annu. Rev. Phys. Chem. 53, 291 (2002).
39. G. J. Geyer, Computing Science and Statistics, Proceedings of the 23rd Symposium on the Interface, edited by, E. K. Keramidas, (Interface Foundation, Fairfax Station, 1991).
40. R. Allen, D. Frenkel, and P. R. ten Wolde, J. Chem. Phys. 0021-9606 10.1063/1.2140273 124, 024102 (2006).
41. C. Valeriani, R. Allen, J. Morelli, D. Frenkel, and P. R. ten Wolde, J. Chem. Phys. 0021-9606 10.1063/1.2767625 127, 114109 (2007).
42. M. Merolle, J. Garrahan, and D. Chandler, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 10.1073/pnas.0504820102 102, 10837 (2005).
43. R. Jack, J. Garrahan, and D. Chandler, J. Chem. Phys. 0021-9606 10.1063/1.2374885 125, 184509 (2006).
44. G. Martin and P. Bellon, Solid State Phys. 50, 189 (1997). 0081-1947