Re: [Towhee-users] Chemical potential calculation with multicomponents

[백승환 <kar...@na...>]

Dear Dr.Martin and all, 
 
I checked the chemical potential with several single component in bulk from hexane to octane. 
Hexane has the negative value of chemical potential and others have positive.  
 
In addition, one of example which is Gibbs_Ensemble/Catlow_Zeolite_4a was tested without any modification except the following. 
 
nstep
10000
printfreq
1000   
blocksize
2000
moviefreq
2000
backupfreq
2000
pdb_output_freq 
2000
pressure_virial_freq
20
trmaxdispfreq
20
volmaxdispfreq
20

I ran two times of this and the part of the result is, 
-----block averages ------Box:    1Block Energy         Density        Virial Press.  Mol fracs    1 -.25026693E+09 0.15432698E+01 0.00000000E+00 0.00956159 0.91791308 0.07252532    2 -.25027411E+09 0.15434928E+01 0.00000000E+00 0.00955056 0.91685404 0.07359539    3 -.25026832E+09 0.15431347E+01 0.00000000E+00 0.00956881 0.91860533 0.07182586    4 -.25026236E+09 0.15431558E+01 0.00000000E+00 0.00956842 0.91856844 0.07186314    5 -.25026588E+09 0.15431771E+01 0.00000000E+00 0.00956669 0.91840245 0.07203085Box:    2Block Energy         Density        Virial Press.  Mol fracs    1 0.26058964E+06 0.61469957E-03 0.96107534E+02 0.00000000 0.00000000 1.00000000    2 0.26021401E+06 0.60954490E-03 0.94329221E+02 0.00000000 0.00000000 1.00000000    3 0.26077062E+06 0.61387740E-03 0.94465403E+02 0.00000000 0.00000000 1.00000000    4 0.25989818E+06 0.61263514E-03 0.96334977E+02 0.00000000 0.00000000 1.00000000    5 0.25971836E+06 0.61219609E-03 0.95164311E+02 0.00000000 0.00000000 1.00000000Please see towhee_citations for a list of suggested citations for this simulation
Block Averages (  5 blocks) Units Type Box Average      Standard Deviation
u (Gibbs Total)                K    3   1     5562.656      146.714u (Gibbs Total)                K    3   2     5194.417       34.617u (NpT Insertion)              K    3   1     9075.526      152.225u (NpT Insertion)              K    3   2     9640.572       34.040u (NVT Insertion)              K    3   1     9075.526      152.225u (NVT Insertion)              K    3   2     9640.975       33.109
I wonder the meaning of the positive chemical potential, whether is an error or not.According to Theor Chem Acc 1998 99:347-350, The chemical potential of heptane was all negative around -6000 K. Due to this, I guess mine has errors. 
Any help would be appreciated. Best regards,
Seunghwan Baek