Molecular dynamics simulations of isomerization kinetics in condensed fluids

Physical Review Letters

Volumn 85, Issue 22, 2000, Pages 4747-4750

  Toxvaerd, S ^a  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; COMPUTER SIMULATION; GIBBS FREE ENERGY; ISOMERIZATION; MOLECULAR DYNAMICS; PROBABILITY; REACTION KINETICS;

BIOMOLECULAR CHIRALITY; BOLTZMANN PROBABILITY; BOLTZMANN WEIGHTED KINETICS; CONDENSED FLUIDS; ISOMERIZATION KINETICS; STATISTICAL PHYSICS;

MOLECULAR PHYSICS;

AMINO ACID; GLUCOSE;

CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; KINETICS; STATISTICAL DISTRIBUTION; STEREOISOMERISM; THERMODYNAMICS;

AMINO ACIDS; COMPUTER SIMULATION; GLUCOSE; KINETICS; MOLECULAR STRUCTURE; STATISTICAL DISTRIBUTIONS; STEREOISOMERISM; THERMODYNAMICS;

EID: 0034310588     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevLett.85.4747     Document Type: Article

References (15)

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3. The origin of this symmetry break is further investigated in B. Martin, A. Tharrington, and X-I. Wu, Phys. Rev. Lett. 77, 2826 (1996); R.-Y. Qian and D. Botsaris, Chem. Eng. Sci. 53, 1745 (1998); T. Buhse et al., Phys. Rev. Lett. 84, 4405 (2000).
4. The origin of this symmetry break is further investigated in B. Martin, A. Tharrington, and X-I. Wu, Phys. Rev. Lett. 77, 2826 (1996); R.-Y. Qian and D. Botsaris, Chem. Eng. Sci. 53, 1745 (1998); T. Buhse et al., Phys. Rev. Lett. 84, 4405 (2000).
5. The origin of this symmetry break is further investigated in B. Martin, A. Tharrington, and X-I. Wu, Phys. Rev. Lett. 77, 2826 (1996); R.-Y. Qian and D. Botsaris, Chem. Eng. Sci. 53, 1745 (1998); T. Buhse et al., Phys. Rev. Lett. 84, 4405 (2000).
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10. For two-dimensional chiral packing arrangements, see C. J. Eckhardt et al., Nature (London) 362, 614 (1993); P. Nassoy, M. Goldmann, O. Bouloussa, and F. Rondelez, Phys. Rev. Lett. 75, 457 (1995).
11. For MD details, see S. Toxvaerd, Mol. Phys. 72, 159 (1991). Temperature is in units of ε/k, length in units of σ. The small heats of reactions were removed by a Nosé-Hoover thermostat. (There was, however, no qualitative difference between microcanonical simulations and the corresponding canonical simulations.)
12. A phase separation without kinetics will appear only if all the attraction between A and B particles is removed. S. Toxvaerd and E. Velasco, Mol. Phys. 86, 845 (1995).
13. AB(cut) = 2.4σ: 〈|AE|/kT〉 = 0.02 and only the ME is unstable.
14. J. G. Kirkwood and F. B. Buff, J. Chem. Phys. 17, 338 (1949). For MD calculations of γ, see, e.g., S. Toxvaerd, J. Chem. Phys. 74, 1998 (1981).
15. J. G. Kirkwood and F. B. Buff, J. Chem. Phys. 17, 338 (1949). For MD calculations of γ, see, e.g., S. Toxvaerd, J. Chem. Phys. 74, 1998 (1981).