Chemical Potential Reference Point:
- piskuliche
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7 years 1 month ago #312
by piskuliche
Hello,
Hope all is going well with you.
A member of my group was wondering what the reference chemical potential by which you define your chemical potential? We want to make sure that the chemical potential we calculate from Towhee and use in GCMC in Cassandra use the same reference. In general, we are just wanting to make sure that we match our definitions when using a combination of the two pieces of software.
Thanks,
Zeke
Hope all is going well with you.
A member of my group was wondering what the reference chemical potential by which you define your chemical potential? We want to make sure that the chemical potential we calculate from Towhee and use in GCMC in Cassandra use the same reference. In general, we are just wanting to make sure that we match our definitions when using a combination of the two pieces of software.
Thanks,
Zeke
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- ryangmullen
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7 years 1 month ago - 7 years 1 month ago #314
by ryangmullen
Hi Zeke,
The chemical potential mu and shifted chemical potential mu' are defined in equations 7.23 and 7.31, respectively, of the Cassandra user guide. The partition functions in those equations can generally only be calculated for a few simple systems (e.g. monoatomic ideal gas), so in practice I recommend running trial simulations to determine the mu' vs pressure or mu' vs density dependencies.
Ryan
The chemical potential mu and shifted chemical potential mu' are defined in equations 7.23 and 7.31, respectively, of the Cassandra user guide. The partition functions in those equations can generally only be calculated for a few simple systems (e.g. monoatomic ideal gas), so in practice I recommend running trial simulations to determine the mu' vs pressure or mu' vs density dependencies.
Ryan
Last Edit: 7 years 1 month ago by ryangmullen.
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