Transcription of ファンデルワールス係数の決定 - media.hosei.ac.jp
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ファンデルワールス係数の決定 - media.hosei.ac.jp
2011 45.. Van der Waals Coefficients Determined by Molecular Dynamics 1) 2). Hiroyuki Ozeki, Yosuke Kataoka, 1).. 2).. Van der Waals coefficients a and b were determined by molecular dynamics simulations . Molar internal energy is a linear function of the inverse of molar volume with the coefficient a. The coefficient b was obtained by the van der Waals equation on pressure. The examined molecular systems were helium, neon, nitrogen and argon. The liquid-gas coexistence points were calculated by Gibbs energy in the case of argon. Keywords : Van der Waals Coefficients, Molecular Dynamics, Coexistence Points 1.. 1) 3.. a, b 2) Materials Explorer V43). 100 . NTV. Rare Gas, . 2. Dreiding, . Argon Molecular Dynamics . 100,000 steps 1 fs 10 K 298K 90K . 298K.. ~ . NTV( ) ~ ~1g/cm3 . ~ g/cm3 .. 4.. 2011 3 3 . 2011 6 1 . Copyright 2011 hosei University 46. T R +03. Vm Um . +02. 3 a Um RT . Um/(Jmol). y = + +02 R = 2 Vm (1).. +00. 3 +00 +04 +04 +04. RT U m . a . 2 +02. 1/Vm(mol/m3).
法政大学情報メディア教育研究センター研究報告 Vol.24 2011 年 45 http://hdl.handle.net/10114/6452
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