Complementary use of computer simulations and molecular-thermodynamic theory to model surfactant and solubilizate self-assembly

Surfactants, or surface active agents, are used in many pharmaceutical, industrial, and environmental applications. Selection of the appropriate surfactant or mixture of surfactants for any given application is driven by the need to control bulk solution micellization and solubilization characteristics. The goal of this thesis has been to develop computer simulations and molecular-thermodynamic modeling approaches to predict these solution characteristics based on knowledge of surfactant and solubilizate chemical structure. The ability to make such predictions would give formulators in industry the ability to design and optimize surfactant formulations with a minimum of effort and expense. This thesis has explored the application of three theoretical approaches to model surfactant micellization and micellar solubilization. The first theoretical approach involves the use of computer simulations (CS) to obtain input parameters for molecular-thermodynamic (MT) modeling of surfactant micellization and micellar solubilization. This approach was motivated by the limitations inherent in computer simulations (the high computational expense of modeling self-assembly) and in MT modeling approaches (their restriction to structurally and chemically simple surfactants and solubilizates).

Department dc:contributor.department

Massachusetts Institute of Technology. Department of Chemical Engineering

Grantor dc:publisher

Massachusetts Institute of Technology

Year dc:date.issued

2007

Author dc:creator

• Stephenson, Brian C. (Brian Curtis)

Advisor dc:contributor.advisor

• Kenneth Beers and Daniel Blankschtein.

• Chemical Engineering.

Statement dc:rights

• M.I.T. theses are protected by copyright. They may be viewed from this source for any purpose, but reproduction or distribution in any format is prohibited without written permission. See provided URL for inquiries about permission.

Licence dc:rights.uri

• http://dspace.mit.edu/handle/1721.1/7582

Language dc:language.iso

eng

Handle dc:identifier.uri

http://hdl.handle.net/1721.1/39259

OAI identifier oai:identifier

oai:dspace.mit.edu:1721.1/39259