Mondal, S and Acharya, S and Bagchi, B (2019) Altered polar character of nanoconfined liquid water. In: Physical Review Research, 1 (3).
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Abstract
Atomistic molecular dynamics simulation study of dipolar fluids confined to spherical nanocavities of radii ranging from Rc=1 to 4 nm reveals a surprisingly small Kirkwood correlation factor (gK) in water, but not so in dipolar Stockmayer fluid. This results in an ultrafast relaxation of the total dipole moment time correlation function (DMTCF) of water. The static dielectric constant of water under nanoconfinement exhibits a strong dependence on size with a remarkably low value even at Rc=3nm and a slow convergence to the bulk value because of surface-induced long-range orientational correlations. Interestingly, DMTCF exhibits a bimodal 1/f noise power spectrum. © 2019 authors. Published by the American Physical Society.
| Item Type: | Journal Article |
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| Publication: | Physical Review Research |
| Publisher: | American Physical Society |
| Additional Information: | The copyright for this article belongs to the Authors. |
| Keywords: | Atomistic molecular dynamics simulations; Kirkwood correlation factors; Orientational correlations; Slow convergences; Static dielectric constants; Strong dependences; Time correlation functions; Ultrafast relaxation, Molecular dynamics |
| Department/Centre: | Division of Chemical Sciences > Solid State & Structural Chemistry Unit |
| Date Deposited: | 13 Oct 2022 06:03 |
| Last Modified: | 13 Oct 2022 06:03 |
| URI: | https://eprints.iisc.ac.in/id/eprint/77382 |
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