2011
DOI: 10.1021/jp2026384
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Excess Thermodynamic Properties of Mixtures Involving Xenon and Light Alkanes: A Study of Their Temperature Dependence by Computer Simulation

Abstract: As a natural extension of a previous work, excess molar enthalpies and excess molar volumes as a function of composition in a wide range of temperatures have been obtained for binary mixtures of xenon with ethane, propane, and n-butane by Monte Carlo computer simulation. Xenon was modeled by a simple spherical Lennard-Jones potential, and the TraPPE-UA force field was used to describe the n-alkanes. One of the main goals of this study is to investigate the temperature dependence of the excess properties for mi… Show more

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Cited by 7 publications
(4 citation statements)
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“…Representing solvation enthalpy as a function of solvent's reduced temperature (also in Fig. 6 and table 5), it can be seen that the maxima are located in a relatively narrow temperature range, between 0.51 and 0.56 for all n-alkanes studied in this work and also for the dissolution of dT changes its sign is also very close to the reduced temperature where the mixing process for binary mixtures of n-alkanes and of light n-alkanes with xenon changes from endothermic to exothermic [17].…”
Section: Resultssupporting
confidence: 63%
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“…Representing solvation enthalpy as a function of solvent's reduced temperature (also in Fig. 6 and table 5), it can be seen that the maxima are located in a relatively narrow temperature range, between 0.51 and 0.56 for all n-alkanes studied in this work and also for the dissolution of dT changes its sign is also very close to the reduced temperature where the mixing process for binary mixtures of n-alkanes and of light n-alkanes with xenon changes from endothermic to exothermic [17].…”
Section: Resultssupporting
confidence: 63%
“…Interestingly, this is very close to the reduced temperature at which the excess enthalpy for equimolar mixtures of n-alkanes changes from positive to negative. This result was seen as an additional example of the similarity between (xenon + n-alkane) and (n-alkane + nalkane) interactions [17,24]. Monte Carlo simulations, using the TraPPE united atom model [25] and SAFT-VR calculations [26] produced Henry's constants in close agreement with experiment.…”
Section: Introductionsupporting
confidence: 52%
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“…Additionally, in order to find links between the solvent structure within xenon’s first coordination sphere and the experimentally obtained chemical shifts, the solutions were studied by molecular dynamics simulation, using a well established atomistic force field to model the alkane solvents, the optimized potentials for liquid simulations (OPLS-AA), and an optimized Lennard-Jones potential for liquid xenon . We have used these and other force fields in a number of previous studies in which several thermodynamic properties for solutions of xenon in alkanes (Henry’s constants, excess volumes, excess enthalpies, etc.) were calculated and compared with theoretical results and our own experimental data.…”
Section: Introductionmentioning
confidence: 99%