Heat capacities of two-centre Lennard–Jones fluids from NpT ensemble Monte Carlo simulations

Isobaric and saturation heat capacities of two-centre Lennard–Jones fluids are studied at different elongations as the functions of temperature. Using the NpT ensemble Monte Carlo simulation method, new caloric data are predicted. The simulation results are compared to the corresponding caloric prop...

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Bibliographic Details
Published in:Fluid phase equilibria 1999-02, Vol.155 (2), p.157-166
Main Authors: Kronome, Gergely, Kristóf, Tamás, Liszi, János, Szalai, István
Format: Article
Language:English
Subjects:
Chemistry
Equation of state
Exact sciences and technology
General and physical chemistry
Heat capacity
Liquid-vapor equilibria
Molecular simulation
Phase equilibria
Two-centre Lennard–Jones fluid
Vapour–liquid equilibria
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Summary:Isobaric and saturation heat capacities of two-centre Lennard–Jones fluids are studied at different elongations as the functions of temperature. Using the NpT ensemble Monte Carlo simulation method, new caloric data are predicted. The simulation results are compared to the corresponding caloric properties calculated from the recently given equation of state by M. Mecke, A. Müller, J. Winkelmann and J. Fischer of the two-centre Lennard–Jones fluid. The comparison shows that heat capacities can provide useful information for the construction of equations of state.
ISSN:0378-3812
1879-0224
DOI:10.1016/S0378-3812(99)00013-8