Water clusters in nonpolar cavities

被引：210

作者：

Vaitheeswaran, S

Yin, H

Rasaiah, JC

Hummer, G

机构：

[1] NIDDKD, Chem Phys Lab, NIH, Bethesda, MD 20892 USA

[2] Univ Maine, Dept Chem, Orono, ME 04469 USA

[3] Univ Maine, Dept Phys & Astron, Orono, ME 04469 USA

来源：

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA | 2004年 / 101卷 / 49期

关键词：

grand canonical ensemble; hydrophobic interactions; fullerenes; free energy of transfer; configurational-specific heat;

D O I：

10.1073/pnas.0407968101

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

We explore the structure and thermodynamics of water clusters confined in nonpolar cavities. By calculating the grand-canonical partition function term by term, we show that small nonpolar cavities can be filled at equilibrium with highly structured water clusters. The structural and thermodynamic properties of these encapsulated water clusters are similar to those observed experimentally in the gas phase. Water filling is highly sensitive to the size of the cavity and the strength of the interactions with the cavity wall. Water penetration into pores can thus be modulated by small changes in the polarity and structure of the cavity. Implications on water penetration into proteins are discussed.

引用

页码：17002 / 17005

页数：4

共 40 条

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