Kumar, Hemant and Dasgupta, Chandan and Maiti, Prabal K (2015) Driving force of water entry into hydrophobic channels of carbon nanotubes: entropy or energy? In: MOLECULAR SIMULATION, 41 (5-6). pp. 504-511.
Full text not available from this repository. (Request a copy)Abstract
Spontaneous entry of water molecules inside single-wall carbon nanotubes (SWCNTs) has been confirmed by both simulations and experiments. Using molecular dynamics simulations, we have studied the thermodynamics of filling of a (6,6) carbon nanotube in a temperature range from 273 to 353K and with different strengths of the nanotube-water interaction. From explicit energy and entropy calculations using the two-phase thermodynamics method, we have presented a thermodynamic understanding of the filling behaviour of a nanotube. We show that both the energy and the entropy of transfer decrease with increasing temperature. On the other hand, scaling down the attractive part of the carbon-oxygen interaction results in increased energy of transfer while the entropy of transfer increases slowly with decreasing the interaction strength. Our results indicate that both energy and entropy favour water entry into (6,6) SWCNTs. Our results are compared with those of several recent studies of water entry into carbon nanotubes.
| Item Type: | Journal Article |
|---|---|
| Publication: | MOLECULAR SIMULATION |
| Publisher: | TAYLOR & FRANCIS LTD |
| Additional Information: | Copy right for this article belongs to the TAYLOR & FRANCIS LTD, 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND |
| Keywords: | single file water; SWCNT; thermodynamics; entropy; confined water |
| Department/Centre: | Division of Physical & Mathematical Sciences > Physics |
| Date Deposited: | 19 Mar 2015 11:28 |
| Last Modified: | 19 Mar 2015 11:28 |
| URI: | http://eprints.iisc.ac.in/id/eprint/51016 |
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