Molecular Modeling of Hydrogen Bonding Fluids: New Cyclohexanol Model and Transport Properties of Short Monohydric Alcohols

被引:7
|
作者
Merker, Thorsten [1 ]
Guevara-Carrion, Gabriela [1 ]
Vrabec, Jadran [1 ]
Hasse, Hans [1 ]
机构
[1] Univ Stuttgart, Inst Tech Thermodynam & Therm Verfahrenstech, D-70550 Stuttgart, Germany
关键词
SELF-DIFFUSION; DYNAMICS; METHANOL; ETHANOL; DEPENDENCE; LIQUIDS;
D O I
10.1007/978-3-540-88303-6_37
中图分类号
TP39 [计算机的应用];
学科分类号
081203 ; 0835 ;
摘要
引用
收藏
页码:529 / 541
页数:13
相关论文
共 18 条
  • [1] Molecular Modeling of Hydrogen Bonding Fluids: Transport Properties and Vapor-Liquid Coexistence
    Vrabec, Jadran
    Guevara-Carrion, Gabriela
    Merker, Thorsten
    Hasse, Hans
    HIGH PERFORMANCE COMPUTING IN SCIENCE AND ENGINEERING '10, 2011, : 543 - +
  • [2] Molecular modeling of hydrogen bonding fluids
    Schnabel, T
    Vrabec, J
    Hasse, H
    HIGH PERFORMANCE COMPUTING IN SCIENCE AND ENGINEERING '05, 2006, : 319 - +
  • [3] Molecular Modeling of Hydrogen Bonding Fluids: Vapor-Liquid Coexistence and Interfacial Properties
    Horsch, Martin
    Heitzig, Martina
    Merker, Thorsten
    Schnabel, Thorsten
    Huang, Yow-Lin
    Hasse, Hans
    Vrabec, Jadran
    HIGH PERFORMANCE COMPUTING IN SCIENCE AND ENGINEERING '09, 2010, : 471 - +
  • [4] Molecular modeling of hydrogen bonding fluids: Monomethylamine, dimethylamine, and water revised
    Schnabel, Thorsten
    Vrabec, Jadran
    Hasse, Hans
    HIGH PERFORMANCE COMPUTING IN SCIENCE AND ENGINEERING '06, 2007, : 515 - 525
  • [5] Molecular modeling of hydrogen bonding fluids: Formic acid and ethanol+R227ea
    Schnabel, T.
    Eckl, B.
    Huang, Y. -L.
    Vrabec, J.
    Hasse, H.
    HIGH PERFORMANCE COMPUTING IN SCIENCE AND ENGINEERING '07, 2008, : 573 - +
  • [6] Hubbard model approach for the transport properties of short molecular chains
    Kostyrko, T
    Bulka, BR
    PHYSICAL REVIEW B, 2003, 67 (20)
  • [7] A new anisotropic force field to model hydrogen bonding .2. Application to alcohols and etheroxides.
    Masella, M
    Lefour, JM
    Flament, JP
    BULLETIN DE LA SOCIETE CHIMIQUE DE FRANCE, 1996, 133 (04): : 405 - 415
  • [8] Molecular modeling of the thermodynamic and transport properties of industrially-relevant fluids: Methods, results and insights.
    Maginn, EJ
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2003, 226 : U453 - U454
  • [9] Transport properties of fluids using new rough hard-sphere and molecular dynamics simulation
    Farhadi, Mitra
    Fakhraee, Sara
    Akbari, Falamarz
    JOURNAL OF MOLECULAR LIQUIDS, 2019, 274 : 246 - 253
  • [10] Model systems for molecular recognition at interfaces: Synthesis and characterisation of functionalised disulfides with hydrogen-bonding properties
    Steinbeck, M
    Ringsdorf, H
    CHEMICAL COMMUNICATIONS, 1996, (10) : 1193 - 1194