[lammps-users] Cannot see hydrophobic behaviour of CNT

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At any time…

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How can you have the nanotube of 100-150 nm length in 34.3 X 34.3 X 34.3 nm system? Are you sure?

2010/5/4 Jim Jim <drazentl@…8…>

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I meant Angstrom ,sorry.

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Hi all ,

i have made an older thread on this subject a few days ago. I tried two different approaches for the same problem. Lets assume that i have a bundle of nanotubes. Lets assume that i have a volume V for the simulation box. Through the density for the specific conditions of Temp and press, i choose to have a number of molecules let’s say N. When i put all of them near the nanotubes with an artificial distribution around the bundle. When i run the simulation i check my results with papers and they are very close to them . But this is not physical correct. So i decide to put the molecules inside the whole box ,like it “has to be” in nature with a more physical distribution. And unfortunately my results are not correct. I see for example that from 1000 molecules only a very few of them are adsorbed. So it is wrong. The thing is why ? What is the best recipe to follow? Shall i put them near the bundles?

Regards
Jim

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Are you trying to increase the co2 absorption for some kind of storage? According to thermodynamics, maybe only a few molecules should be inside the CNT after a very long simulation time, since this is a rare event.
The process is called “imbibition” and has been simulated many times.
The best way is to read those papers.

Z.

2010/6/2 Jim Jim <drazentl@…8…>

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I am trying to simulate the adsorp[tion of CO2 from nanotubes. I have read some papers and the results say that the adsorption is "big " enough… Theory says that co2 molecules should adsorbed at the inner part of the nanotubes. At the moment my results are in agreement with what you say ,which is totaly different with the results of the papers that i studied. So my question remains the same…

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I would try to increase the strength of the attraction potential of co2 to CNT, just to see if this make change to the capture rate. If there is no effect, the problem is somewhere else, not in the interaction.

Z.

2010/6/3 Jim Jim <drazentl@…8…>

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The main question is this: Should i put the atoms near the nanotubes at first place and have the correct results or put all over the simulation box?