Cited Article: Majumder M. Nanoscale hydrodynamics - Enhanced flow in carbon nanotubes
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Title:
Electronic Effects in the IR Spectrum of Water under Confinement
Authors:
Donadio, D; Cicero, G; Schwegler, E; Sharma, M; Galli, GL
Author Full Names:
Donadio, Davide; Cicero, Giancarlo; Schwegler, Eric; Sharma, Mann; Galli, Giulia
Source:
JOURNAL OF PHYSICAL CHEMISTRY B 113 (13): 4170-4175 APR 2 2009
Language:
English
Document Type:
Article
KeyWords Plus:
INITIO MOLECULAR-DYNAMICS; LOCALIZED WANNIER FUNCTIONS; DENSITY-FUNCTIONAL THEORY; CARBON NANOTUBES; SIMULATIONS; POLARIZATION; COMPUTATION; POTENTIALS; HYDRATION; QUANTUM
Abstract:
We compare calculations of infrared (IR) spectra of water confined between nonpolar surfaces, obtained by molecular dynamics simulations with forces either computed using density functional theory or modeled by empirical potentials. Our study allows for the identification of important electronic effects, contributing to IR signals, that are not included in simulations based on empirical force fields, and cannot be extracted from the analysis of vibrational density of states. These effects originate from electronic charge fluctuations involving both surface and water molecules in close proximity of the interface. The implications of our findings for the interpretation of experimental data are discussed.
Reprint Address:
Donadio, D, Univ Calif Davis, Dept Chem, 1 Shields Ave, Davis, CA 95616 USA.
Research Institution addresses:
[Donadio, Davide; Sharma, Mann; Galli, Giulia] Univ Calif Davis, Dept Chem, Davis, CA 95616 USA; [Cicero, Giancarlo] Politecn Turin, Dept Mat Sci & Chem Engn, Turin, Italy; [Schwegler, Eric] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA
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Cited Reference Count:
49
Times Cited:
0
Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Subject Category:
Chemistry, Physical
ISSN:
1520-6106
DOI:
10.1021/jp807709z
IDS Number:
424TS
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