Publication: Direct Monte Carlo simulation methods for nonreacting and reacting systems at fixed total internal energy or enthalpy

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Title	Direct Monte Carlo simulation methods for nonreacting and reacting systems at fixed total internal energy or enthalpy
Authors/Editors*	W.R. Smith, M. Lisal
Where published*	Phys. Rev. E. 66, 0111104
How published*	None
Year*	2002
Volume	0
Number	0
Pages
Publisher
Keywords	molecular simulation, refrigerants, Joule-Thomson processes, adiabatic processes
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Abstract	A new Monte Carlo computer simulation method is presented for directly performing property predictions for fluid systems at fixed total internal energy, $U$, or enthalpy, $H$, using a molecular-level system model. The method is applicable to both non-reacting and reacting systems. Potential applications are to (1) adiabatic flash (Joule-Thomson expansion) calculations for non-reacting pure fluids and mixtures at fixed $(H,P)$, where $P$ is the pressure; and (2) adiabatic (flame temperature) calculations at fixed $(U,V)$ or $(H,P)$, where $V$ is the system volume. The details of the method are presented, and it is compared with existing related simulation methodologies for non-reacting systems, one of which addresses the problem involving fixing portions of $U$ or of $H$, and one of which solves the problem at fixed $H$ considered here by means of an indirect approach. We illustrate the method by an adiabatic calculation involving the ammonia synthesis reaction.