Quantum contributions to free energy changes in fluids

Springer Series in Chemical Physics

Volumn 86, Issue , 2007, Pages 389-422

  Beck, Thomas L ^a  

^a UNIVERSITY OF CINCINNATI   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 62849108650     PISSN: 01726218     EISSN: None     Source Type: Book Series    
DOI: 10.1007/978-3-540-38448-9_11     Document Type: Review

References (80)

1. Feynman, R. P.; Hibbs, A. R., Quantum Mechanics and Path Integrals, McGraw-Hill: New York, 1965
2. Feynman, R. P., Statistical Mechanics, Benjamin/Cummings: London, 1972
3. Chandler, D.; Wolynes, P. G., Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids, J. Chem. Phys. 1981, 74, 4078-4095
4. Ceperley, D. M., Path integrals in the theory of condensed helium, Rev. Mod. Phys. 1995, 67, 279-355
5. Parrinello, M.; Rahman, A., Study of an F center in molten KCl, J. Chem. Phys. 1984, 80, 860-867
6. Laria, D.; Chandler, D., Comparative study of theory and simulation calculations for excess electrons in simple fluids, J. Chem. Phys. 1987, 87, 4088-4092
7. Marchi, M.; Sprik, M.; Klein, M. L., Calculation of the free energy of electron solvation in liquid ammonia using a path integral quantum Monte Carlo simulation, J. Phys. Chem. 1988, 92, 3625-3629
8. Wang, Q.; Johnson, J. K.; Broughton, J. Q., Thermodynamic properties and phase equilibrium of fluid hydrogen from path integral simulations, Mol. Phys. 1996, 89, 1105-1119
9. Wang, Q.; Johnson, J. K.; Broughton, J. Q., Path integral grand canonical Monte Carlo, J. Chem. Phys. 1997, 107, 5108-5117
10. Poulsen, J. A.; Nyman, G.; Rossky, P. J., Quantum diffusion in liquid para-hydrogen: an application of the Feynman-Kleinert linearized path integral approximation, J. Phys. Chem. B 2004, 108, 19799-19808
11. Sese, L. M., A quantum Monte Carlo study of liquid Lennard-Jones methane, path-integral and effective potentials, Mol. Phys. 1992, 76, 1335-1346
12. Tchouar, N.; Ould-Kaddur, F.; Levesque, D., Computation of the properties of liquid neon, methane, and gas helium at low temperature by the Feynman-Hibbs approach, J. Chem. Phys. 2004, 121, 7326-7331
13. Thirumalai, D.; Hall, R. W.; Berne, B. J., A path integral Monte Carlo study of liquid neon and the quantum effective pair potential, J. Chem. Phys. 1984, 81, 2523-2527
14. Morales, J. J.; Singer, K., Path integral simulation of the free energy of Lennard-Jones neon, Mol. Phys. 1991, 73, 873-880
15. Sese, L. M., Feynman-Hibbs quantum effective potentials for Monte Carlo simulations of liquid neon, Mol. Phys. 1993, 78, 1167-1177
16. Ortiz, V.; Lopez, G. E., Fourier path integral Monte Carlo study of a two-dimensional model quantum monolayer, Mol. Phys. 2002, 100, 1003-1009
17. Sese, L. M., Path integral and effective potential Monte Carlo simulations of liquid nitrogen, hard-sphere and Lennard-Jones potentials, Mol. Phys. 1991, 74, 177-189
18. Miller, T. F., III; Clary, D. C., Torsional path integral Monte Carlo method for calculating the absolute quantum free energy of large molecules, J. Chem. Phys. 2003, 119, 68-76
19. Srinivisan, J.; Volobuev, Y. L.; Mielke, S. L.; Truhlar, D. G., Parallel Fourier path-integral Monte Carlo calculations of absolute free energies and chemical equilibria, Comput. Phys. Commun. 2000, 128, 446-464
20. Doll, J. D.; Beck, T. L.; Freeman, D. L., Equilibrium and dynamical Fourier path integral methods, Adv. Chem. Phys. 1990, 78, 61-127
21. Runge, K. J.; Chester, G. V., Solid-fluid phase transition of quantum hard spheres at finite temperature, Phys. Rev. B 1988, 38, 135-162
22. Barrat, J.-L.; Loubeyre, P.; Klein, M. L., Isotopic shift in the melting curve of helium: a path integral Monte Carlo study, J. Chem. Phys. 1989, 90, 5644-5650
23. Li, D.; Voth, G. A., A path integral Einstein model for characterizing the equilibrium states of low temperature solids, J. Chem. Phys. 1992, 96, 5340-5353
24. Liu, A.; Beck, T. L., Determination of excess Gibbs free energy of quantum mixtures by MC path integral simulations, Mol. Phys. 1995, 86, 225-233
25. Guillot, B.; Guissani, Y., Quantum effects in simulated water by the Feynman-Hibbs approach, J. Chem. Phys. 1998, 108, 10162-10174
26. Ben-Naim, A.; Marcus, Y., Solvation thermodynamics of nonionic solutes, J. Chem. Phys. 1984, 81, 2016-2027
27. 2O solutions: a simple relationship, J. Cryst. Growth 1997, 177, 238-247
28. Bonnete, F.; Madern, D.; Zaccai, G., Stability against denaturation mechanisms in halophilic malate dehydrogenase "adapt" to solvent connditions, J. Mol. Biol. 1994, 244, 436-447
29. Beck, T. L.; Paulaitis, M. E.; Pratt, L. R., The Potential Distribution Theorem and Models of Molecular Solutions, Cambridge University Press: New York, 2006
30. Lobaugh, J.; Voth, G. A., The quantum dynamics of an excess proton in water, J. Chem. Phys. 1996, 104, 2056-2069
31. Hwang, J.-K.; Warshel, A., How important are quantum mechanical nuclear motions in enzyme catalysis, J. Am. Chem. Soc. 1996, 118, 11745-11751
32. Gao, J.; Truhlar, D. G., Quantum mechanical methods for enzyme kinetics, Ann. Rev. Phys. Chem. 2002, 53, 467-505
33. Friesner, R. A.; Guallar, V., Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic catalysis, Ann. Rev. Phys. Chem. 2005, 56, 389-427
34. Mahoney, M. W.; Jorgensen, W. L., Quantum, intramolecular flexibility, and polarizability effects on the reproduction of the density anomaly of liquid water by simple potential functions, J. Chem. Phys. 2001, 115, 10758-10768
35. Chen, B.; Ivanov, I.; Klein, M. L.; Parrinello, M., Hydrogen bonding in water, Phys. Rev. Lett. 2003, 91, 215503
36. Asthagiri, D.; Pratt, L. R.; Kress, J. D., Free energy of liquid water on the basis of quasichemical theory and ab initio molecular dynamics, Phys. Rev. E 2003, 68, 041505
37. Fernandez-Serra, M. V.; Ferlat, G.; Artacho, E., Two exchange-correlation functionals compared for first-principles liquid water, Los Alamos Eprint archive: cond-mat/0407724, 2004
38. Kuo, I.-F. W.; Mundy, C. J.; McGrath, M. J.; Siepmann, J. I.; VandeVondele, J.; Sprik, M.; Hutter, J.; Chen, B.; Klein, M. L.; Mohamed, F.; Krack, M.; Parrinello, M., Liquid water from first principles: investigation of different sampling approaches, J. Phys. Chem. B 2004, 108, 12990-12998
39. Schwegler, E.; Grossman, J. C.; Gygi, F.; Galli, G., Towards an assessment of the accuracy of density functional theory for first principles simulations of water II, J. Chem. Phys. 2004, 121, 5400-5409
40. Allesch, M.; Schwegler, E.; Gygi, F.; Galli, G., A first principles simuation of rigid water, J. Chem. Phys. 2004, 120, 5192
41. Widom, B., Some topics in the theory of fluids, J. Chem. Phys. 1963, 39, 2808-2812
42. Widom, B., Potential-distribution theory and the statistical mechanics of fluids, J. Phys. Chem. 1982, 86, 869-872
43. Landau, L. D.; Lifshitz, E. M., Statistical Physics, (3rd edition, part 1), 1980
44. Stratt, R. M., Semiclassical statistical mechanics of fluids: nonperturbative incorporation of quantum effects in classical many body models, J. Chem. Phys. 1979, 70, 3630-3638
45. Kleinert, H., Path Integrals in Quantum Mechanics, Statistics, and Polymer Physics, World Scientific: Singapore, 1995
46. Coalson, R. D., On the connection between Fourier coefficient and discretized Cartesian path integration, J. Chem. Phys. 1986, 85, 926
47. Pratt, L. R., A statistical method for identifying transition states in high dimensional problems, J. Chem. Phys. 1986, 85, 5045-5048
48. Beck, T. L., Quantum path integral extension of Widom's test particle method for chemical potentials with application to isotope effects on hydrogen solubilities in model solids, J. Chem. Phys. 1992, 96, 7175-7177
49. Beck, T. L.; Marchioro, T. L., The quantum potential distribution theorem, in Path Integrals from meV to MeV: Tutzing 1992, Grabert, H.; Inomata, A.; Schulman, L.; Weiss, U., Eds., World Scientific: Singapore, 1993, pp. 238-243
50. van Kampen, N. G., Stochastic Processes in Physics and Chemistry, Elsevier: New York, 1992
51. Jarzynski, C., Nonequilibrum equality for free energy differences, Phys. Rev. Lett. 1997, 78, 2690-2693
52. Roepstorff, G., Path Integral Approach to Quantum Physics, Springer: Berlin, Heidelberg, New York, 1994
53. Predescu, C., The partial averaging method, J. Math. Phys. 2003, 44, 1226-1239
54. Lobaugh, J.; Voth, G. A., A quantum model for water: equilibrium and dynamical properties, J. Chem. Phys. 1997, 106, 2400-2410
55. de la Pena, L. Hernandez; Kusalik, P. G., Quantum effects in light and heavy water: a rigid-body centroid molecular dynamics study, J. Chem. Phys. 2004, 121, 5992-6002
56. Stern, H. A.; Berne, B. J., Quantum effects in liquid water: path-integral simulations of a flexible and polarizable ab initio model, J. Chem. Phys. 2001, 115, 7622
57. Gray, C. G.; Gubbins, K. E., Thoery of Molecular Fluids. Volume 1: Fundamentals, Oxford University Press: Oxford, 1984
58. Predescu, C.; Doll, J. D., Optimal series representations for numerical path integral simulations, J. Chem. Phys. 2003, 117, 7448-7463
59. Mielke, S. L.; Truhlar, D. G., A new Fourier path integral method, a more general scheme for extrapolation, and comparison of eight path integral methods for the quantum mechanical calculation of free energies, J. Chem. Phys. 2001, 114, 621-630
60. 2O, J. Chem. Phys. 1985, 82, 5164-5177
61. Wallqvist, A.; Berne, B. J., Path-integral simulation of pure water, Chem. Phys. Lett. 1985, 117, 214
62. Goldman, N.; Leforestier, C.; Saykally, R. J., A 'first principles' potential energy surface for liquid water from VRT spectroscopy of water clusters, Philos. Trans. R. Soc. A 2005, 1-16. doi:10.1098/rsta.2004.1504
63. Sit, P.; Marzari, N., Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics, Los Alamos Eprint Server 2005. cond-mat/0504146
64. de la Pena, L. Hernandez; Kusalik, P. G., Temperature dependence of quantum effects in liquid water, J. Am. Chem. Soc. 2005, 127, 5246-5251
65. Grossman, J. C.; Schwegler, E.; Draeger, E. W.; Gygi, F.; Galli, G., Towards an assessment of the accuracy of density functional theory for first principles simulations of water, J. Chem. Phys. 2004, 120, 300-311
66. Saam, J.; Tajkhorshid, E.; Hayashi, S.; Schulten, K., Molecular dynamics investigation of primary photoinduced events in the activation of rhodopsin, Biophys. J. 2002, 83, 3097-3112
67. Brewer, M. L.; Schmitt, U. W.; Voth, G. A., The formation and dynamics of proton wires in channel environments, Biophys. J. 2001, 80, 1691-1702
68. Wu, Y.; Voth, G. A., A computer simulation study of the hydrated proton in a synthetic proton shannel, Biophys. J. 2003, 85, 864-875
69. Chakrabarti, N.; Roux, B.; Pomes, R., Structural determinants of proton blockage in aquaporins, J. Mol. Biol. 2004, 343, 493-510
70. Yin, J.; Kuang, Z.; Mahankali, U.; Beck, T. L., Ion transit pathways and gating in ClC chloride channels, Proteins: Struct. Funct. Bioinform. 2004, 57, 414-421
71. +(aq), Proc. Natl Acad. Sci. 2005, 102, 6704-6708
72. Burykin, A.; Warshel, A., What really prevents proton transport through aquaporin? Charge self-energy versus proton wire proposals, Biophys. J. 2003, 85, 3696-3706
73. Bliznyuk, A. A.; Rendell, A. P., Electronic effects in biomolecular simulations: investigations of the KcsA potassium ion channel, J. Phys. Chem. B 2004, 108, 13866-13873
74. Jensen, M. O.; Rothlisberger, U.; Rovira, C., Hydroxide and proton migration in aquaporins, Biophys. J. 2005, 89, 1744-1759
75. Laio, A.; VandeVondele, J.; Rothlisberger, U., A Hamiltonian electrostatic coupling scheme for hybrid Car-Parrinello molecular dynamics simulations, J. Chem. Phys. 2002, 116, 6941-6947
76. + translocation along a model proton wire, J. Phys. Chem. 1996, 100, 2519-2527
77. + conduction along hydrogen-bonded chains of water molecules, Biophys. J. 1998, 75, 33-40
78. Zahn, D.; Brickmann, J., Quantum-classical simulation of proton transport via a phospholipid bilayer, Phys. Chem. Chem. Phys. 2001, 3, 848-852
79. deGroot, B. L.; Frigato, T.; Helms, V.; Grubmuller, J., The mechanism of proton exclusion in the aquaporin-1 water channel, J. Mol. Biol. 2003, 333, 279-293
80. + conduction in the single-file water chain of the gramicidin channel, Biophys. J. 2002, 82, 2304-2316