Thesis
Sensitivity of oil/water interfacial properties to organic solvent and force field
Washington State University
Master of Science (MS), Washington State University
2018
Handle:
https://hdl.handle.net/2376/100548
Abstract
Trends in structure and dynamic properties of liquid: liquid interfaces have been elucidated for alkane chain length, with and without the presence of surfactant, and for different force fields. Surface tension was found via the capillary wave method for pure biphasic systems, and from the diagonal elements of the pressure tensor for the systems with surfactant present. Interfacial width and residence time were found using the Identification of Truly Interfacial Molecules (ITIM) method. Interfacial width was found to increase with increases in the organic molecule size and the addition of surfactant. Surfactant was found to greatly decrease the interfacial tension, and (importantly) increase the residence time of water at the interface. A systematic analysis of the interfacial residence time was conducted based on the tolerance, sampling frequency, fitting time, and form of the fitting function. In addition the physical relevance of the residence times was investigated when a multi-exponential fit was used.
Metrics
Details
- Title
- Sensitivity of oil/water interfacial properties to organic solvent and force field
- Creators
- Alexander Price McCue
- Contributors
- Aurora E. Clark (Degree Supervisor)
- Awarding Institution
- Washington State University
- Academic Unit
- Chemistry, Department of
- Theses and Dissertations
- Master of Science (MS), Washington State University
- Publisher
- Washington State University; [Pullman, Washington] :
- Identifiers
- 99900525011901842
- Language
- English
- Resource Type
- Thesis