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Volumn 104, Issue 36, 2000, Pages 8725-8734

Novel Monte Carlo algorithm for simulating strongly associating fluids: Applications to water, hydrogen fluoride, and acetic acid

Author keywords

[No Author keywords available]

Indexed keywords

ACETIC ACID; ALGORITHMS; MONTE CARLO METHODS; PHASE SPACE METHODS; WATER;

EID: 0034274815     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp001952u     Document Type: Article
Times cited : (182)

References (35)
  • 10
    • 0342343723 scopus 로고    scopus 로고
    • note
    • The extent (diameter) of the bonded region must be defined before the AVBMC simulation can be carried out; it remains fixed throughout the simulation. For hydrogen-bonding fluids, the bonded regions can be defined as the maximum hydrogen-bond distance (between the heavy atoms) and can be estimated a priori from energetic considerations or be determined from radial distribution functions calculated over short test simulations. See also the Appendix.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.