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Volumn 112, Issue 12, 2000, Pages 5370-5381

The non-separability of "dielectric" and "mechanical" friction in molecular systems: A simulation study

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EID: 0000700391     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481107     Document Type: Article
Times cited : (56)

References (55)
  • 5
    • 85037494563 scopus 로고    scopus 로고
    • note
    • Due to the inaccuracy of hydrodynamic models, the experimental separation of dielectric contributions to the friction is often not clear-cut. See for example the discussion in Ref. 32.
  • 11
    • 36449002675 scopus 로고
    • See, for example, the summaries of various theories provided in: D. S. Alavi, R. S. Hartman, and D. H. Waldeck, J. Chem. Phys. 94, 4509 (1991); A. Papazyan and M. Maroncelli, ibid. 102, 2888 (1995).
    • (1991) J. Chem. Phys. , vol.94 , pp. 4509
    • Alavi, D.S.1    Hartman, R.S.2    Waldeck, D.H.3
  • 12
    • 36449001348 scopus 로고
    • See, for example, the summaries of various theories provided in: D. S. Alavi, R. S. Hartman, and D. H. Waldeck, J. Chem. Phys. 94, 4509 (1991); A. Papazyan and M. Maroncelli, ibid. 102, 2888 (1995).
    • (1995) J. Chem. Phys. , vol.102 , pp. 2888
    • Papazyan, A.1    Maroncelli, M.2
  • 25
  • 33
    • 85037511206 scopus 로고    scopus 로고
    • note
    • Bruehl and Hynes (Ref. 40) and Bursulaya et al. (Ref. 42) did examine this question in the rotational case, using a somewhat different definition of dielectric friction from the one applied here. Both studies reported only limited agreement between the dynamics of dipolar solvation and dielectric friction, similarly to what we observe here.
  • 51
    • 85037501896 scopus 로고    scopus 로고
    • note
    • The force parallel to the bond direction and the forces on the other solute atom (eq) behave similarly. The perpendicular component is convenient for display purposes due to its zero average value.
  • 55
    • 85037507909 scopus 로고    scopus 로고
    • note
    • We have simulated rotational friction on the polyatomic solute coumarin 153 in acetonitrile and methanol in much the same manner as described here for diatomic solutes. In this cases as well, the cross correlations between mechanical and dielectric components of the torque-torque correlation functions are comparable (and of the opposite sign) to the dielectric term in both acetonitrile and methanol.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.