Excess Thermodynamics of Mixtures Involving Xenon and Light Linear Alkanes by Computer Simulation

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• 作者：A. J. Palace Carvalho ; J. P. Prates Ramalho ; Lu&iacute ; s F. G. Martins
• 刊名：Journal of Physical Chemistry B
• 出版年：2007
• 出版时间：June 14, 2007
• 年：2007
• 卷：111
• 期：23
• 页码：6437 - 6443
• 全文大小：113K
• 年卷期：v.111,no.23(June 14, 2007)
• ISSN：1520-5207

文摘

Excess molar enthalpies and excess molar volumes as a function of composition for liquid mixtures of xenon+ ethane (at 161.40 K), xenon + propane (at 161.40 K) and xenon + n-butane (at 182.34 K) have beenobtained by Monte Carlo computer simulations and compared with available experimental data. Simulationconditions were chosen to closely match those of the corresponding experimental results. The TraPPE-UAforce field was selected among other force fields to model all the alkanes studied, whereas the one-centerLennard-Jones potential from Bohn et al. was used for xenon. The calculated journals/jpcbfk/111/i23/eqn/jp070936ve10001.gif"> and journals/jpcbfk/111/i23/eqn/jp070936ve10002.gif"> for all systems arenegative, increasing in magnitude as the alkane chain length increases. The results for these systems werecompared with experimental data and with other theoretical calculations using the SAFT approach. An excellentagreement between simulation and experimental results was found for xenon + ethane system, whereas forthe remaining two systems, some deviations that become progressively more significant as the alkane chainlength increases were observed.