Dissertation/Thesis Abstract

Study of Complexation of Transition Metals Using Dissipative Particle Dynamics and its Application to Real System
by Kumar, Ravish, M.S., Rutgers The State University of New Jersey - New Brunswick, 2017, 55; 10752946
Abstract (Summary)

This work aims at developing a methodology that allows application of coarse-grained simulation techniques to systems with reactive equilibria. In particular, we apply dissipative particle dynamics, a simple but computationally efficient technique where components are represented by beads interacting with soft short-range potentials to solutions containing transition metal ions. A transition metal ion is presented by a cluster of beads: one central bead and several “coordination vacancies” arranged around the central one according to complexation geometry characteristic to that particular metal; that geometry is maintained using a system of covalent bonds and angles. The beads representing coordination vacancies are able to form dissociable Morse bonds with the ligand beads. The strength, length and lifetime of the bonds are regulated by the Morse parameters. After introducing the approach, we study the basic properties of the model, namely the number and stability of complexi in solutions formed by a metal salt and one or two ligands. Then, we apply the model to a practical system: transition metal chloride in polyvinylpyrrolidone - dimethylformamide solution. We studied the Poiseuille flow of the solution and its dependence on the transition metal concentration, solvent composition, polymer length, and the driving field. We attempted to reproduce experimental data on the dependence of dynamic properties on the composition.

Indexing (document details)
Advisor: Neimark, Alexander V.
Commitee: Dutt, Meenakshi, Vishnyakov, Aleksey
School: Rutgers The State University of New Jersey - New Brunswick
Department: Chemical and Biochemical Engineering
School Location: United States -- New Jersey
Source: MAI 57/02M(E), Masters Abstracts International
Subjects: Biochemistry, Chemical engineering
Keywords: Complexation, Dmf, Dpd, Morse, Poiseuille, Pvp
Publication Number: 10752946
ISBN: 978-0-355-55071-9
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