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Volumn 112, Issue 24, 2008, Pages 7280-7288

Clustering of glycine molecules in aqueous solution studied by molecular dynamics simulation

Author keywords

[No Author keywords available]

Indexed keywords

BINDING SITES; CONCENTRATION (PROCESS); CORRELATION METHODS; DIMERS; DISTRIBUTION FUNCTIONS; DYNAMICS; FLOW INTERACTIONS; FLOW OF SOLIDS; HYDROGEN; MOLECULAR DYNAMICS; MOLECULES; NANOFLUIDICS; NONMETALS; OLIGOMERS; PROBABILITY DISTRIBUTIONS; QUANTUM CHEMISTRY; SOLUTIONS;

EID: 53349100447     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp711271z     Document Type: Article
Times cited : (78)

References (57)
  • 44
    • 23144455452 scopus 로고    scopus 로고
    • Ma, Y.; Zhu, C.; Ma, P.; T.Yu, K. J. Chem. Eng. Data 2005, 50, 1192.
    • Ma, Y.; Zhu, C.; Ma, P.; T.Yu, K. J. Chem. Eng. Data 2005, 50, 1192.
  • 45
    • 84906371485 scopus 로고    scopus 로고
    • One of the data points was changed after it was incorrectly reported in our previous paper
    • One of the data points was changed after it was incorrectly reported in our previous paper.
  • 51
    • 84906414500 scopus 로고    scopus 로고
    • The larger fluctuations at low concentration reflect the fact that only a small number of glycine molecules are included in the simulation, which leads to imprecision in the results obtained and hence to discrepancies in the calculated diffusion coefficients. The extent of the fluctuations depends on the number of glycine molecules in the simulation, and significantly smaller fluctuations are observed at higher concentrations, for which the number of glycine molecules is higher. The fluctuations observed in the MSD plots arise from the transient aggregation of glycine molecules due to hydrogen bonding, with formation of aggregates of increased size corresponding to a decrease in diffusion coefficient
    • The larger fluctuations at low concentration reflect the fact that only a small number of glycine molecules are included in the simulation, which leads to imprecision in the results obtained and hence to discrepancies in the calculated diffusion coefficients. The extent of the fluctuations depends on the number of glycine molecules in the simulation, and significantly smaller fluctuations are observed at higher concentrations, for which the number of glycine molecules is higher. The fluctuations observed in the MSD plots arise from the transient aggregation of glycine molecules due to hydrogen bonding, with formation of aggregates of increased size corresponding to a decrease in diffusion coefficient


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.