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Computer simulations of partially co...

Vaitheeswaran, Subramanian.

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Computer simulations of partially confined water.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Computer simulations of partially confined water./
Author:	Vaitheeswaran, Subramanian.
Description:	105 p.
Notes:	Source: Dissertation Abstracts International, Volume: 65-02, Section: B, page: 0813.
Contained By:	Dissertation Abstracts International65-02B.
Subject:	Physics, Molecular. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3124583
ISBN:	0496718894

Computer simulations of partially confined water.
Vaitheeswaran, Subramanian.

Computer simulations of partially confined water. - 105 p.

Source: Dissertation Abstracts International, Volume: 65-02, Section: B, page: 0813.

Thesis (Ph.D.)--The University of Maine, 2004.

Liquids in narrowly confined spaces have properties that are very different from those of the bulk. In this thesis three different systems with semi-confined water have been studied using computer simulations. The first is a molecular dynamics study of liquid water between parallel plates subjected to an external electric field. Unlike earlier simulations, this system is open to a heat and particle bath. A uniform electric field between the plates is seen to deplete the water density in this region, in contrast to predictions of earlier studies.

ISBN: 0496718894Subjects--Topical Terms:

1018648
Physics, Molecular.

Computer simulations of partially confined water.
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020 $a 0496718894
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040 $a UnM $c UnM
100 1 $a Vaitheeswaran, Subramanian. $3 1935437
245 1 0 $a Computer simulations of partially confined water.
300 $a 105 p.
500 $a Source: Dissertation Abstracts International, Volume: 65-02, Section: B, page: 0813.
500 $a Adviser: Jayendran C. Rasaiah.
502 $a Thesis (Ph.D.)--The University of Maine, 2004.
520 $a Liquids in narrowly confined spaces have properties that are very different from those of the bulk. In this thesis three different systems with semi-confined water have been studied using computer simulations. The first is a molecular dynamics study of liquid water between parallel plates subjected to an external electric field. Unlike earlier simulations, this system is open to a heat and particle bath. A uniform electric field between the plates is seen to deplete the water density in this region, in contrast to predictions of earlier studies.
520 $a The second study is a Monte Carlo simulation of water inside a carbon nanotube. We study the electric field dependence of the equilibrium between the empty and filled states of the nanotube. We also investigate the electric field dependence of the equilibrium between the "up" and "down" states of the filled tube that correspond to two orientations of the total dipole moment of the water chain along the tube axis. A two-state statistical mechanics model shows very good agreement with simulations for the equilibrium between the filled and empty states and also for the relative probabilities for the "up" and "down" states as a function of the electric field. By studying the temperature dependence of the free energy of occupancy, we evaluate the energy and entropy of the water inside the tube relative to bulk water. The energy of transfer is found to be sensitive to the water-tube interaction potential; the entropy of one-dimensionally ordered water chains is comparable to that of bulk water.
520 $a Finally we apply these Monte Carlo methods to water occupancy of idealized hydrophobic cavities and calculate the thermodynamics and structure of water in these cavities. It is found that the filling of non-polar cavities with water is thermodynamically favorable under conditions which are critically dependent on the cavity size and the interactions with the cavity walls. This interior water is in thermal and chemical equilibrium with bulk water, but the extensively hydrogen-bonded water molecules in the cavities have structures very similar to those observed and studied spectroscopically by Saykally and his group [Keutsch and Saykally, 2001] in the gas phase.
590 $a School code: 0113.
650 4 $a Physics, Molecular. $3 1018648
650 4 $a Chemistry, Physical. $3 560527
650 4 $a Physics, Condensed Matter. $3 1018743
690 $a 0609
690 $a 0494
690 $a 0611
710 2 0 $a The University of Maine. $3 1029373
773 0 $t Dissertation Abstracts International $g 65-02B.
790 1 0 $a Rasaiah, Jayendran C., $e advisor
790 $a 0113
791 $a Ph.D.
792 $a 2004
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3124583