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Influence of electric field on the hydrogen bond network of water

DSpace at IIT Bombay

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Title Influence of electric field on the hydrogen bond network of water
 
Creator SURESH, SJ
SATISH, AV
CHOUDHARY, A
 
Subject directional attractive forces
associating fluids
molecular-dynamics
liquid water
thermodynamic properties
interfacial properties
dielectric-constant
supercritical water
multilayer theory
aqueous-solutions
 
Description Understanding the inherent response of water to an external electric (E)-field is useful towards decoupling the role of E-field and surface in several practically encountered situations, such as that near an ion, near a charged surface, or within a biological nanopore. While this problem has been studied in some detail through simulations in the past, it has not been very amenable for theoretical analysis owing to the complexities presented by the hydrogen (H) bond interactions in water. It is also difficult to perform experiments with water in externally imposed, high E-fields owing to dielectric breakdown problems; it is hence all the more important that theoretical progress in this area complements the progress achieved through simulations. In an attempt to fill this lacuna, we develop a theory based on relatively simple concepts of reaction equilibria and Boltzmann distribution. The results are discussed in three parts: one pertaining to a comparison of the key features of the theory vis a vis published simulation/experimental results; second pertaining to insights into the H-bond stoichiometry and molecular orientations at different field strengths and temperatures; and the third relating to a surprising but explainable finding that H-bonds can stabilize molecules whose dipoles are oriented perpendicular to the direction of field (in addition to the E-field and H-bonds both stabilizing molecules with dipoles aligned in the direction of the field). (c) 2006
 
Publisher AMER INST PHYSICS
 
Date 2011-07-16T07:34:35Z
2011-12-26T12:49:39Z
2011-12-27T05:35:12Z
2011-07-16T07:34:35Z
2011-12-26T12:49:39Z
2011-12-27T05:35:12Z
2006
 
Type Article
 
Identifier JOURNAL OF CHEMICAL PHYSICS, 124(7), -
0021-9606
http://dx.doi.org/10.1063/1.2162888
http://dspace.library.iitb.ac.in/xmlui/handle/10054/4364
http://hdl.handle.net/10054/4364
 
Language en