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osu1337969878.pdf (7.41 MB)
ETD Abstract Container
Abstract Header
Theoretical Studies of Solid and Liquid Water Systems
Author Info
Beck, Corey Andreu
Permalink:
http://rave.ohiolink.edu/etdc/view?acc_num=osu1337969878
Abstract Details
Year and Degree
2012, Doctor of Philosophy, Ohio State University, Chemistry.
Abstract
Theoretical studies were conducted on various liquid and solid water systems. Ab initio molecular dynamic simulations were performed on cubic ice to determine the effects vibrations have on ice lattices. The results of this study give insight into the discrepancies seen between electronic DFT and experiments. An ab initio molecular dynamics study was performed on three ice phases to determine the validity of using the BLYP functional in water systems. Results from this study indicate there is an over-structuring of water molecules when the BLYP functional is used. Classical molecular dynamics simulations were performed on two different water systems containing a short-chained DNA strand surrounded by water molecules. The results of these studies demonstrate some of the static and dynamic properties water molecules have near DNA.
Committee
Sherwin Singer (Advisor)
Anne McCoy (Committee Member)
James Coe (Committee Member)
Lewis H. Ulman (Committee Member)
Subject Headings
Chemistry
;
Physical Chemistry
;
Physics
Keywords
Ice
;
DNA
;
nanofluidics
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Refworks
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RIS
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Citations
Beck, C. A. (2012).
Theoretical Studies of Solid and Liquid Water Systems
[Doctoral dissertation, Ohio State University]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=osu1337969878
APA Style (7th edition)
Beck, Corey.
Theoretical Studies of Solid and Liquid Water Systems.
2012. Ohio State University, Doctoral dissertation.
OhioLINK Electronic Theses and Dissertations Center
, http://rave.ohiolink.edu/etdc/view?acc_num=osu1337969878.
MLA Style (8th edition)
Beck, Corey. "Theoretical Studies of Solid and Liquid Water Systems." Doctoral dissertation, Ohio State University, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=osu1337969878
Chicago Manual of Style (17th edition)
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Document number:
osu1337969878
Download Count:
772
Copyright Info
© 2012, all rights reserved.
This open access ETD is published by The Ohio State University and OhioLINK.