Excess thermodynamics of mixtures involving xenon and light linear alkanes by computer simulation

被引:6
作者
Carvalho, A. J. Palace
Ramalho, J. P. Prates
Martins, Luis F. G.
机构
[1] Univ Evora, Ctr Quim Evora, P-7000671 Evora, Portugal
[2] Ctr Fis Teor & Computac, P-1649003 Lisbon, Portugal
关键词
D O I
10.1021/jp070936v
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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 been obtained by Monte Carlo computer simulations and compared with available experimental data. Simulation conditions were chosen to closely match those of the corresponding experimental results. The TraPPE-UA force field was selected among other force fields to model all the alkanes studied, whereas the one-center Lennard-Jones potential from Bohn et al. was used for xenon. The calculated H-m(E) and V-m(E) for all systems are negative, increasing in magnitude as the alkane chain length increases. The results for these systems were compared with experimental data and with other theoretical calculations using the SAFT approach. An excellent agreement between simulation and experimental results was found for xenon + ethane system, whereas for the remaining two systems, some deviations that become progressively more significant as the alkane chain length increases were observed.
引用
收藏
页码:6437 / 6443
页数:7
相关论文
共 27 条
[1]   Prediction of binary and ternary diagrams using the statistical associating fluid theory (SAFT) equation of state [J].
Blas, FJ ;
Vega, LF .
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 1998, 37 (02) :660-674
[2]   Excess thermodynamic properties of chainlike mixtures. II. Self-associating systems: predictions from soft-SAFT and molecular simulation [J].
Blas, FJ .
MOLECULAR PHYSICS, 2002, 100 (14) :2221-2240
[3]   EXCESS PROPERTIES OF LIQUID-MIXTURES FROM PERTURBATION-THEORY - RESULTS FOR MODEL SYSTEMS AND PREDICTIONS FOR REAL SYSTEMS [J].
BOHN, M ;
LAGO, S ;
FISCHER, J ;
KOHLER, F .
FLUID PHASE EQUILIBRIA, 1985, 23 (2-3) :137-151
[4]   Improving the efficiency of the aggregation-volume-bias Monte Carlo algorithm [J].
Chen, B ;
Siepmann, JI .
JOURNAL OF PHYSICAL CHEMISTRY B, 2001, 105 (45) :11275-11282
[5]   VAPOR LIQUID EQUILIBRIUM IN THE XENON + ETHANE SYSTEM [J].
DAPONTE, MN ;
CHOKAPPA, D ;
CALADO, JCG ;
CLANCY, P ;
STREETT, WB .
JOURNAL OF PHYSICAL CHEMISTRY, 1985, 89 (13) :2746-2751
[6]   Thermodynamics of liquid (xenon plus methane) mixtures [J].
Dias, LMB ;
Filipe, EJM ;
McCabe, C ;
Calado, JCG .
JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (22) :7377-7381
[7]   Is xenon an "ennobled" alkane? [J].
Filipe, EJM ;
Dias, LMB ;
Calado, JCG ;
McCabe, C ;
Jackson, G .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2002, 4 (09) :1618-1621
[8]   Thermodynamics of liquid mixtures of xenon with alkanes: (xenon plus ethane) and (xenon plus propane) [J].
Filipe, EJM ;
de Azevedo, EJSG ;
Martins, LFG ;
Soares, VAM ;
Calado, JCG ;
McCabe, C ;
Jackson, G .
JOURNAL OF PHYSICAL CHEMISTRY B, 2000, 104 (06) :1315-1321
[9]   Thermodynamics of liquid mixtures of xenon with Alkanes:: (xenon plus n-butane) and (xenon plus isobutane) [J].
Filipe, EJM ;
Martins, LFG ;
Calado, JCG ;
McCabe, C ;
Jackson, G .
JOURNAL OF PHYSICAL CHEMISTRY B, 2000, 104 (06) :1322-1325
[10]   THEORY OF FLUIDS OF NON-AXIAL QUADRUPOLAR MOLECULES .1. THERMODYNAMIC PROPERTIES [J].
GUBBINS, KE ;
GRAY, CG ;
MACHADO, JRS .
MOLECULAR PHYSICS, 1981, 42 (04) :817-841