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.
|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|
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