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Computational study of water over ti...

Mushnoori, Srinivas Chakravarthy.

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Computational study of water over titanium dioxide surfaces.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Computational study of water over titanium dioxide surfaces./
Author:	Mushnoori, Srinivas Chakravarthy.
Published:	Ann Arbor : ProQuest Dissertations & Theses, : 2017,
Description:	42 p.
Notes:	Source: Masters Abstracts International, Volume: 56-03.
Contained By:	Masters Abstracts International56-03(E).
Subject:	Chemical engineering. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=10584753
ISBN:	9781369635027

Computational study of water over titanium dioxide surfaces.
Mushnoori, Srinivas Chakravarthy.

Computational study of water over titanium dioxide surfaces. - Ann Arbor : ProQuest Dissertations & Theses, 2017 - 42 p.

Source: Masters Abstracts International, Volume: 56-03.

Thesis (M.S.)--Rutgers The State University of New Jersey - New Brunswick, 2017.

Given the potential of Titanium Dioxide as a source of alternative energy, drug delivery, protein adsorption, etc. it is imperative that the underlying mechanism of surface-water interactions be thoroughly understood. To this end, our study employs Molecular Dynamics simulations to establish a nanoscale, all atomistic model to capture the mechanistics of the interfacial interactions of water with a Titanium Dioxide surface. Two polymorphs of Titanium Dioxide, Anatase (101) and Rutile (110), are simulated and various aspects of their interfacial behavior studied. Further, a comparison is made between two different electrostatic models, namely, the Multi- Level Summation and the Screened Coulomb potential. The outcome of these studies can guide the adoption of suitable electrostatic potentials for examining bulk-scale behavior in titania-water systems. To this end, a specific case of Titanium Dioxide decorated with Platinum atoms is studied using the Screened Coulomb potential.

ISBN: 9781369635027Subjects--Topical Terms:

560457
Chemical engineering.

Computational study of water over titanium dioxide surfaces.
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260 1 $a Ann Arbor : $b ProQuest Dissertations & Theses, $c 2017
300 $a 42 p.
500 $a Source: Masters Abstracts International, Volume: 56-03.
500 $a Adviser: Meenakshi Dutt.
502 $a Thesis (M.S.)--Rutgers The State University of New Jersey - New Brunswick, 2017.
520 $a Given the potential of Titanium Dioxide as a source of alternative energy, drug delivery, protein adsorption, etc. it is imperative that the underlying mechanism of surface-water interactions be thoroughly understood. To this end, our study employs Molecular Dynamics simulations to establish a nanoscale, all atomistic model to capture the mechanistics of the interfacial interactions of water with a Titanium Dioxide surface. Two polymorphs of Titanium Dioxide, Anatase (101) and Rutile (110), are simulated and various aspects of their interfacial behavior studied. Further, a comparison is made between two different electrostatic models, namely, the Multi- Level Summation and the Screened Coulomb potential. The outcome of these studies can guide the adoption of suitable electrostatic potentials for examining bulk-scale behavior in titania-water systems. To this end, a specific case of Titanium Dioxide decorated with Platinum atoms is studied using the Screened Coulomb potential.
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