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Theoretical studies of polymer-solve...

Jeffreys, Charles Robert.

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Theoretical studies of polymer-solvent interactions.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Theoretical studies of polymer-solvent interactions./
Author:	Jeffreys, Charles Robert.
Description:	100 p.
Notes:	Source: Dissertation Abstracts International, Volume: 63-11, Section: B, page: 5266.
Contained By:	Dissertation Abstracts International63-11B.
Subject:	Chemistry, Physical. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3069576
ISBN:	0493892354

Theoretical studies of polymer-solvent interactions.
Jeffreys, Charles Robert.

Theoretical studies of polymer-solvent interactions. - 100 p.

Source: Dissertation Abstracts International, Volume: 63-11, Section: B, page: 5266.

Thesis (Ph.D.)--University of Missouri - Saint Louis, 2003.

This thesis represents a computational investigation of the pairwise interaction energies involving polymers (including large but non-polymeric species) and small molecules---often identified as solvents or "additives". The computational approach enables one to quantitatively gauge the thermodynamic propensity for two species to interact with one another. The more favorable the interaction energy, the more stable such a molecular assembly is apt to be.

ISBN: 0493892354Subjects--Topical Terms:

560527
Chemistry, Physical.

Theoretical studies of polymer-solvent interactions.
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020 $a 0493892354
035 $a (UnM)AAI3069576
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040 $a UnM $c UnM
100 1 $a Jeffreys, Charles Robert. $3 1935379
245 1 0 $a Theoretical studies of polymer-solvent interactions.
300 $a 100 p.
500 $a Source: Dissertation Abstracts International, Volume: 63-11, Section: B, page: 5266.
500 $a Chair: Keith J. Stine.
502 $a Thesis (Ph.D.)--University of Missouri - Saint Louis, 2003.
520 $a This thesis represents a computational investigation of the pairwise interaction energies involving polymers (including large but non-polymeric species) and small molecules---often identified as solvents or "additives". The computational approach enables one to quantitatively gauge the thermodynamic propensity for two species to interact with one another. The more favorable the interaction energy, the more stable such a molecular assembly is apt to be.
520 $a Beyond an academic exercise, the principle objective of this work is to apply results of this approach to the resolution of several practical research challenges: (A) replication of the solubility features of polystyrene; (B) optimization of a design strategy for ocular drug delivery; (C) providing recommendations for precipitation inhibition in a complex hydrocarbon mixture.
520 $a In "A", experimental data was used to construct a solubility map. Theoretical mixing energies were computed for a large number of solvents and non-solvents which were compared with empirical data. Additionally, temperature-composition diagrams for the triethylamine/water and nicotine/water systems were calculated and compared with experimental results.
520 $a In "B", interaction energies were used as the response in a full factorial experimental design involving the optimization of five variables associated with an ophthalmological drug delivery challenge (identity of the ocular drug, identity of the associative polymer, tacticity of the polymer, charge on the drug, and the impact of the dielectric upon the calculations).
520 $a In "C", a hydrocarbon mixture predisposed to spontaneous precipitation of one component at lower temperatures was investigated for the purpose of designing possible inhibitors. Molecular dynamics simulations were used to augment/verify/illuminate the thermodynamic leads.
590 $a School code: 0481.
650 4 $a Chemistry, Physical. $3 560527
650 4 $a Chemistry, Polymer. $3 1018428
650 4 $a Chemistry, Pharmaceutical. $3 550957
690 $a 0494
690 $a 0495
690 $a 0491
710 2 0 $a University of Missouri - Saint Louis. $3 1017796
773 0 $t Dissertation Abstracts International $g 63-11B.
790 1 0 $a Stine, Keith J., $e advisor
790 $a 0481
791 $a Ph.D.
792 $a 2003
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3069576