Dissertation/Thesis Abstract

Ab initio Molecular Dynamics Simulations to Understand Speciation and Solvation Structure of Common Herbicides
by Windom, Zachary W., M.S., Mississippi State University, 2018, 95; 10980547
Abstract (Summary)

The application of commercial herbicide restricts weed growth and significantly improves control over crop vitality and yield. Despite their utility in the agriculture sector, herbicides have the potential to contaminate local water sources. To minimize environmental impacts, the development of efficient separation processes to clean-up contaminated water bodies is necessary. However, complex speciation and conformational flexibility in the condensed phase poses a significant challenge. In this work, we investigate structure and speciation of three common organic herbicides (glyphosate, atrazine, and metolachlor) in aqueous solution. We employ the PBE-D3 density functional to perform ab initio molecular dynamics (MD) simulations in the canonical and isothermal-isobaric ensembles. We analyze MD trajectories to understand hydrogen bonding dynamics and lifetime as well as diffusional and vibrational characteristics. To enhance configurational sampling, we conduct metadynamics simulations to obtain the free energies of dissociation and intramolecular proton transfer of glyphosate.

Indexing (document details)
Advisor: Rai, Neeraj
Commitee: Gwaltney, Steven, Luke, Edward, Oppenheimer, Seth
School: Mississippi State University
Department: Computational Engineering
School Location: United States -- Mississippi
Source: MAI 58/03M(E), Masters Abstracts International
Subjects: Engineering, Chemical engineering
Keywords: Ab initio molecular dynamics, Atrazine, Glyphosate, Metadynamics, Metolachlor, Solvation structure
Publication Number: 10980547
ISBN: 978-0-438-75975-6
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