Subject: Calculating Excess Enthalpies

From: [email-masked] (Eric P. Wallis)
Date: Wed, 05 Jan 1994 11:25:32 +0000

Dear Netters,
I am looking for some references/suggestions on calculating excess 
enthalpies for binary mixtures using molecular simulations (MC/MD).  I am 
Studing polar/non-polar mixtures.  Any help would be appreciated. 

Please respond to me and I will summarize to the net.

Thanks in advance.
***************************************************************
Dr. Eric P. Wallis            
Computational Chemistry       
Phillips Petroleum Company       Phone # (918)-661-7956
331A PL                          FAX:    (918) 662-1097
Bartlesville, OK 74004           email:	[email-masked]
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From: [email-masked] (Pieter Stouten)
Date: Wed, 5 Jan 1994 14:23:11 -0500

>Studing polar/non-polar mixtures.  Any help would be appreciated. 
You may want to check out: P.F.W. Stouten & J. Kroon, "Computation Confirms
Contraction: A Molecular Dynamics Study of Liquid Methanol, Water and a
Water-Methanol Mixture," Mol. Simulation 5 (1990) 175-179. We calculated
excess enthalpies and volume contraction. Both are quite straightforward.

For some strange reason Molecular Simulation is hard to come by in USA. If
you want I can send you a reprint. Please let me know.

Cheers, Pieter.

Pieter Stouten, Senior Research Scientist    ||
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