[gmx-users] Re: Enthalpy Confusion

Jeffery Perkins Jeffery.Perkins at ufv.ca
Tue Jun 11 23:31:23 CEST 2013

> >or should i be doing < U+<V>*ref_p > = <H>? 

>More specifically, <U> + <V>*ref_p = H 

><H> isn't really meaningful thing.  I mean, you can define something 
>such that <H*> = H, but that's not really thermodynamics. 

sorry I always have issues deciding how to talk about this stuff, so thanks
for putting up with my terrible notation =)

>> example system gives <H> = -1168 kJ/mol and i find <H> = -725 kJ/mol
>> either 

>Interesting.  What material at what phase conditions?  For liquids, 
>the PV contribution should be very small.

I hadn't really thought about that... but the system is a monatomic
Lennard-Jones particle (uncharged sigma = 0.35 nm epsilon = 2 kJ/mol mass =
40 amu) which should be a liquid at the conditions I was looking at, P=1000
bar, T = 300 K using phase diagram in: Equation of state for the
Lennard-Jones fluid, J. J. Nicolas et al., MOLECULAR PHYSICS, 1979, VOL. 37,
No. 5, 1429-1454

the <U> is -1600 and the p<V> is 880 when manually done, around 400 from

View this message in context: http://gromacs.5086.x6.nabble.com/Enthalpy-Confusion-tp5009053p5009068.html
Sent from the GROMACS Users Forum mailing list archive at Nabble.com.

More information about the gromacs.org_gmx-users mailing list