Hi dear

i am trying to simulate a gas diffusion in zeolite pores.

in my job, i need to calculate the heat of adsorption. who can give some advice to find the mentioned heat?

indeed we have to subtract the each energy for each group from the total energy.

it seems that it does not work.

i am so wondering if somebody share his/her experience

Good luck

Hi dear

i am trying to simulate a gas diffusion in zeolite pores.

in my job, i need to calculate the heat of adsorption. who can give some

advice to find the mentioned heat?

have you tried looking up some publications about simulations on

similar systems that describe how they did compute this property? you

are likely not the first person to attempt it. however, i would expect

that it is more likely that people have use monte carlo simulations

for it.

indeed we have to subtract the each energy for each group from the total energy.

what is that supposed to mean?

it seems that it does not work.

as has been mentioned on this mailing list many, many times, "it does

not work" is a useless description. at the very least you have to

describe *how* it does not work and *why* you believe that this is not

what it should be. without this information and a description what and

how you did it, it is next to impossible to say anything.

axel.