Thermal properties of supercritical carbon dioxide by Monte Carlo simulations

Molecular Simulation

Volumn 29, Issue 6-7, 2003, Pages 405-412

  Colina, C M ^a,b   Olivera Fuentes, C G ^a   Siperstein, F R ^b   Lisal M ^c,d   Gubbins, K E ^b  

^a UNIVERSIDAD SIMÓN BOLÍVAR   (Venezuela)

^b North Carolina State University   (United States)

^c INSTITUTE OF CHEMICAL PROCESS FUNDAMENTALS   (Czech Republic)

^d J E PURKINJE UNIVERSITY   (Czech Republic)

Author keywords

2CLJQ; Carbon dioxide; Fluctuations; Joule Thomson coefficient; Speed of sound

Indexed keywords

ACOUSTIC WAVE VELOCITY; COMPRESSIBILITY; EQUATIONS OF STATE; MONTE CARLO METHODS; PHASE EQUILIBRIA; SUPERCRITICAL FLUIDS; THERMODYNAMIC PROPERTIES;

2CLJQ; FLUCTUATIONS; JOULE-THOMSON COEFFICIENT; VAPOR-LIQUID EQUILIBRIA;

CARBON DIOXIDE;

EID: 1542367961     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/0892702031000117135     Document Type: Article

References (23)

1. Kronome, G., Kristóf, T., Liszi, J. and Szalai, I. (1999) "Heat capacities of two-centre Lennard-Jones fluid from NpT ensemble Monte Carlo simulations", Fluid Phase Equilib. 155, 157.
2. Möller, D. and Fischer, J. (1994) "Determination of an effective intermolecular potential for carbon-dioxide using vapor liquid-phase equilibria from NPT plus test particle simulations", Fluid Phase Equilib. 100, 35.
3. Mecke, M., Müller, A., Winkelmann, J. and Fischer, J. (1997) "An equation of state for two-center Lennard-Jones fluids", Int. J. Thermophys. 18(3), 683.
4. Mecke, M., Müller, A., Winkelmann, J. and Fischer, J. (1998) "Erratum 2", Int. J. Thermophys. 19(5), 1495.
5. Saager, B. and Fischer, J. (1992) "Construction and application of physically based equations of state Part II. The dipolar and quadrupolar contributions to the Helmholtz energy", Fluid Phase Equilib. 72, 67.
6. Span, R. and Wagner, W. (1996) "A new equation of state for carbon dioxide covering the fluid region from the triple-point temperature to 1100 K at pressures up to 800 MPa", J. Phys. Chem. Ref. Data 25, 1509.
7. Harris, J.G. and Yung, K.H. (1995) "Carbon dioxide's liquid-vapor coexistence curve and critical properties as predicted by a simple molecular model", J. Phys. Chem. 99, 12021.
8. Potoff, J.J., Errington, J.R. and Panagiotopoulos, A.Z. (1999) "Molecular simulations of phase equilibria for mixtures of polar and non-polar components", Mol. Phys. 97, 1073.
9. Vrabec, J., Stoll, J. and Hasse, H. (2001) "A set of molecular models for symmetric quadrupolar fluids", J. Phys. Chem. B 105, 12126.
10. Singer, K., Taylor, A. and Singer, J.V.L. (1977) "Thermodynamic and structural properties of liquids modeled by 2-Lennard-Jones centers pair potentials", Mol. Phys. 33, 1757.
11. Murthy, C.S., O'Shea, S.F. and McDonald, I.R. (1983) "Electrostatic interactions in molecular crystals. Lattice dynamics of solid nitrogen and carbon dioxide", Mol. Phys. 50, 531.
12. 2, in liquid phases", J. Phys. Chem. B 104, 4951.
13. Potoff, J.J. and Siepmann, J.I. (2000) "Vapor-liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen", AICHE J. 47(7), 1676.
14. Fotouh, K. and Shukla, K. (1997) "Effect of quadrupole moment on excess properties of binary 2CLJQ mixtures from molecular dynamics simulation: model and real mixtures", Fluid Phase Equilib. 135, 35.
15. 2 from molecular simulation", AIChE J. 43, 212.
16. Vrabec, J. and Fischer, J. (1996) "Vapor-liquid equilibria of binary mixtures containing methane, ethane, and carbon dioxide from molecular simulation", Int. J. Thermophys. 17, 889.
17. 2", Mol. Phys. 60, 21.
18. Chen, B., Siepmann, J.I. and Klein, M.L. (2001) "Direct Gibbs ensemble Monte Carlo simulations for solid-vapor phase equilibria: applications to Lennard-Jonesium and carbon dioxide", J. Phys. Chem. B 105, 9840.
19. 2 Joule-Thomson inversion curve by molecular simulations", Fluid Phase Equilib. 202, 253.
20. McQuarrie, D.A. (1976) Statistical Mechanics (HarperCollins, New York).
21. Lagache, M., Ungerer, P., Boutin, A. and Fuchs, A.H. (2001) "Prediction of thermodynamic derivative properties of fluids by Monte Carlo simulation", PCCP 3, 4333.
22. Kronome, G., Liszi, J. and Szalai, I. (1998) "Monte Carlo simulation of some thermophysical properties of two-centre Lennard-Jones fluids along the vapour-liquid equilibrium curve", Mol. Phys. 93, 279.
23. Stoll, J., Vrabec, J., Hasse, H. and Fischer, J. (2001) "Comprehensive study of the vapour-liquid equilibria of the pure two-centre Lennard-Jones plus pointquadrupole fluid", Fluid Phase Equilib. 179, 339.