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 | |
| Publication status | Published - May 5 2009 |
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ASJC Scopus subject areas
- Electrochemistry
- Condensed Matter Physics
- Surfaces and Interfaces
- Materials Science(all)
- Spectroscopy
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Thermal expansion of confined water. / Xu, Shuangyan; Scherer, George W.; Mahadevan, T. S.; Garofalini, Stephen H.
In: Langmuir, Vol. 25, No. 9, 05.05.2009, p. 5076-5083.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Thermal expansion of confined water
AU - Xu, Shuangyan
AU - Scherer, George W.
AU - Mahadevan, T. S.
AU - Garofalini, Stephen H.
PY - 2009/5/5
Y1 - 2009/5/5
N2 - 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.
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.
UR - http://www.scopus.com/inward/record.url?scp=66549111241&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=66549111241&partnerID=8YFLogxK
U2 - 10.1021/la804061p
DO - 10.1021/la804061p
M3 - Article
C2 - 19275191
AN - SCOPUS:66549111241
VL - 25
SP - 5076
EP - 5083
JO - Langmuir
JF - Langmuir
SN - 0743-7463
IS - 9
ER -