Thermal expansion of confined water

Shuangyan Xu; George W. Scherer; T. S. Mahadevan; Stephen H. Garofalini

doi:10.1021/la804061p

Thermal expansion of confined water

Shuangyan Xu, George W. Scherer, T. S. Mahadevan, Stephen H. Garofalini

Rutgers University

Research output: Contribution to journal › Article › peer-review

45 Citations (Scopus)

Abstract

Dilatometric measurement of the thermal expansion of water in porous silica shows that the expansion coefficient increases systematically as the pore size decreases below about 15 nm. This behavior is quantitatively reproduced by molecular dynamics (MD) simulations based on a new dissociative potential. According to MD, the structure of the water is modified within ∼6Å of the pore wall, so that it resembles bulk water at a higher pressure. On the basis of this observation, it is possible to account for the measured expansion, as the thermal expansion coefficient of bulk water increases with temperature over the range considered in this study.

Original language	English
Pages (from-to)	5076-5083
Number of pages	8
Journal	Langmuir
Volume	25
Issue number	9
DOIs	https://doi.org/10.1021/la804061p
Publication status	Published - May 5 2009

ASJC Scopus subject areas

Materials Science(all)
Condensed Matter Physics
Surfaces and Interfaces
Spectroscopy
Electrochemistry

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AU - Scherer, George W.

AU - Mahadevan, T. S.

AU - Garofalini, Stephen H.

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AB - Dilatometric measurement of the thermal expansion of water in porous silica shows that the expansion coefficient increases systematically as the pore size decreases below about 15 nm. This behavior is quantitatively reproduced by molecular dynamics (MD) simulations based on a new dissociative potential. According to MD, the structure of the water is modified within ∼6Å of the pore wall, so that it resembles bulk water at a higher pressure. On the basis of this observation, it is possible to account for the measured expansion, as the thermal expansion coefficient of bulk water increases with temperature over the range considered in this study.

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Thermal expansion of confined water

Abstract

ASJC Scopus subject areas

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