Direct molecular NVT simulation of the isobaric heat capacity, speed of sound and Joule-Thomson coefficient

Molecular Simulation

Volumn 37, Issue 6, 2011, Pages 457-465

  Lustig, Rolf ^a  

^a Cleveland State University   (United States)

Author keywords

canonical ensemble; isobaric heat capacity; Joule Thomson coefficient; speed of sound

Indexed keywords

CANONICAL ENSEMBLE; ISOBARIC HEAT CAPACITY; JOULE-THOMSON COEFFICIENT; SIMULATION CODE; SPEED OF SOUND; SPEED OF SOUNDS;

ACOUSTIC WAVE VELOCITY;

SPECIFIC HEAT;

EID: 79957623297     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2011.552244     Document Type: Article

References (32)

1. P. Ungerer, C. Nieto-Draghi, B. Rousseau, G. Ahunbay, and V. Lachet, Molecular simulation of the thermophysical properties of fluids: From understanding toward quantitative predictions, J. Mol. Liq. 134 (2007), pp. 71-89. (Pubitemid 46483759)
2. M. Lagache, P. Ungerer, A. Boutin, and A.H. Fuchs, Prediction of thermodynamic derivative properties of fluids by Monte Carlo simulation, Phys. Chem. Chem. Phys. 3 (2001), pp. 4333-4339.
3. J.R. Ray and H.W. Graben, Fundamental treatment of the isoenthalpic-isobaric ensemble, Phys. Rev. A 34 (1986), pp. 2517-2519.
4. L.I. Kioupis and E.J. Maginn, Pressure-enthalpy driven molecular dynamics for thermodynamic property calculation I. Methodology, Fluid Phase Equilib. 200 (2002), pp. 75-92. (Pubitemid 34686805)
5. M. Lísal, W.R. Smith, and K. Aim, Direct molecular-level Monte Carlo simulation of Joule-Thomson processes, Mol. Phys. 101 (2003), pp. 2875-2884.
6. W.R. Smith, M. Lísal, and I. Nezbeda, Molecular-level Monte Carlo simulation at fixed entropy, Chem. Phys. Lett. 426 (2006), pp. 436-440. (Pubitemid 44096937)
7. S. Deublein, B. Eckl, J. Stoll, S.V. Lishchuk, G. Guevara-Carrion, C.W. Glass, T. Merker, M. Bernreuther, H. Hasse, and J. Vrabec, ms2: A molecular simulation tool for thermodynamic properties, Comput. Phys. Commun., submitted, private communication, 2010.
8. F.H. Case, J. Brennan, A. Chaka, K.D. Dobbs, D.G. Friend, P.A. Gordon, J.D. Moore, R.D. Mountain, J.D. Olson, R.B. Ross, M. Schiller, V.K. Shen, and E.A. Stahlberg, The fourth industrial fluid properties simulation challenge, Fluid Phase Equilibr. 274 (2008), pp. 2-9.
9. B. Eckl, J. Vrabec, and H. Hasse, On the application of force fields for predicting a wide variety of properties: Ethylene oxide as an example, Fluid Phase Equilibr. 274 (2008), pp. 16-26.
10. H.W. Graben and J.R. Ray, Eight physical systems of thermodynamics, statistical mechanics, and computer simulation, Mol. Phys. 80 (1993), pp. 1183-1193.
11. A. Münster, Statistische Thermodynamik, Springer, Berlin, 1956.
12. A. Münster, Statistical Thermodynamics, 2nd ed., Springer, New York, 1969.
13. A. Münster, Classical Thermodynamics, Wiley, London, 1970.
14. J.S. Rowlinson and F.L. Swinton, Liquids and Liquid Mixtures, 3rd ed., Butterworths, London, 1982.
15. M.P. Allen and D.J. Tildesley, Computer Simulation of Liquids, Clarendon, Oxford, 1987.
16. D. Frenkel and B. Smit, Understanding Molecular Simulation, Academic, San Diego, 1996.
17. R. Lustig, Statistical thermodynamics in the classical molecular dynamics ensemble. II. Application to computer simulation, J. Chem. Phys. 100 (1994), pp. 3060-3067.
18. K. Meier and S. Kabelac, Pressure derivatives in the classical molecular dynamics ensemble, J. Chem. Phys. 124 (2006), 064104.
19. R. Lustig, Thermodynamik molekularer Fluide aus Computersimulationen (in German), Habilitationsschrift, Fachbereich Chemie, RWTH Aachen, 1993.
20. R. Lustig, Microcanonical Monte Carlo simulation of thermodynamic properties, J. Chem. Phys. 109 (1998), pp. 8816-8829.
21. R. Lustig, Statistical thermodynamics in the classical molecular dynamics ensemble. III. Numerical results, J. Chem. Phys. 100 (1994), pp. 3068-3078.
22. A. Lotfi, J. Vrabec, and J. Fischer, Vapor-liquid equilibria of the Lennard-Jones fluid obtained from the NpT + test-particle method, Mol. Phys. 76 (1992), pp. 1319-1333.
23. J. Kolafa and I. Nezbeda, The Lennard-Jones fluid: An accurate analytic and theoretically-based equation of state, Fluid Phase Equilibr. 100 (1994), pp. 1-34. (Pubitemid 287468)
24. M. Mecke, A. Müller, J.Winkelmann, J. Vrabec, J. Fischer, R. Span, andW.Wagner, An accurate van derWaals-type equation of state for theLennard-Jones system, Int. J.Thermophys. 17(1996),pp. 391-404. (Pubitemid 126717648)
25. C.G. Gray and K.E. Gubbins, Theory of Molecular Fluids. Volume 1: Fundamentals, Clarendon, Oxford, 1984.
26. I. Szalai, J. Liszi, and D. Boda, The NVT plus test particle method for the determination of the vapor-liquid equilibria of fluids, Chem. Phys. Lett. 246 (1995), pp. 214-220.
27. K. Lucas, Applied Statistical Thermodynamics, Springer, Berlin, 1991.
28. R. Span, Multiparameter Equations of State, Springer, Berlin, 2000.
29. D.J. Evans and G.P. Morris, Statistical Mechanics of Nonequilibrium Liquids, Academic, London, 1990.
30. W.G. Hoover, Computational Statistical Mechanics, Elsevier, Amsterdam, 1991.
31. R. Lustig, Statistical thermodynamics in the classical molecular dynamics ensemble. I. Fundamentals, J. Chem. Phys. 100 (1994), pp. 3048-3059.
32. K. Meier, Computer Simulation and Interpretation of the Transport Coefficients of the Lennard-JonesModel Fluid, Shaker,Aachen, 2002.