Permanent URL to this publication: http://dx.doi.org/10.5167/uzh-36123
Rao, F; Garrett-Roe, S; Hamm, P (2010). Structural inhomogeneity of water by complex network analysis. Journal of Physical Chemistry. B, 114(47):15598-15604.
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There is still an open debate regarding the structure forming capabilities of water at ambient conditions. To probe the presence of such inhomogeneities, we apply complex network analysis methods to a molecular dynamics simulation at room temperature. This study provides both a structural and quantitative characterization of kinetically homogeneous substates present in bulk water. We find that the conformation-space network is highly modular, and that structural properties of water molecules are spatially correlated over at least two solvation shells. From a kinetic point of view, the free energy surface is characterized by multiple heterogeneous metastable regions with different populations and marginal barriers separating them. The typical time scale of hopping between them is 200-400 fs. A scanning in temperature reveals that those substates can be stabilized either entropically or enthalpically. The latter resembles an icelike domain that extends for at least two solvation shells.
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|Item Type:||Journal Article, refereed, original work|
|Communities & Collections:||07 Faculty of Science > Department of Chemistry|
|Deposited On:||16 Dec 2010 15:40|
|Last Modified:||05 Jun 2014 13:50|
|Publisher:||American Chemical Society|
|Funders:||Swiss National Science Foundation through NCCR-MUST|
|Additional Information:||This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry. B, copyright © American Chemical Society after peer review and technical editing by the publisher.|
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