[lammps-users] simulating Adsorption of CO2 by CNTs

Dear all ,

i am simulating the CO2 adsorption by carbon naotubes. I am facing two problems. The first one is that i simulated first, the CO2 adsorption by the 1Site model and then with the 3Site model.At the latter i add the long range coulomb terms and i changed the atom style to full from atomic that it used to be. I was expecting some changes due to the coulombic terms but i noticed that the differences in density for example are of one order. I kept the rest of my problem the same, ensembles thermostats etc… Does anyone have any idea why this happens?

Another thing that i noticed was that : When i used nve+a thermostat i got different results that when i used nvt. Theoretically this shouldn’t have happened but in Lammps it does.

Regrads
Jim

All of your questions are somewhat vague and not LAMMPS
specific. If you change your model, you may get different
results. If you use NVE+thermostat, that is not the same
as running NVT with Nose/Hoover. Without details it's
impossible to tell whether the problem is your model
or LAMMPS.

Steve

2010/10/5 Jim Jim <[email protected]...>: