ETD

A Molecular Dynamics Investigation of Ternary Phase Diagrams

Public Deposited

Molecular dynamics (MD) simulations allows for a molecular scale picture of the motion and interactions of molecules. In this work ternary phase diagrams from experimental titrations and MD simulations are compared. The ternary system in question contains mixtures of 1-propanol, hexane, and water. This ternary system results in either a single homogeneous phase or two liquid phases depending on the relative amounts of each component. Initial MD topologies were produced by the CHARMM-GUI website. The as constructed topologies built by the CHARMM-GUI were minimized, and equilibrated at 300 K using the GROMACS molecular dynamics software package with the defaults provided by the CHARMM-GUI. Production runs of each equilibrated system of 1.0 ns were analyzed using density profiles to determine relative mass % of each liquid phase. MD simulation mass % results were then compared to experimental results to determine if qualitative or quantitative agreement could be achieved.


MLA citation style (9th ed.)

Benjamin Cunningham. A Molecular Dynamics Investigation of Ternary Phase Diagrams. William Ames.. 2120. juniata.hykucommons.org/concern/etds/bb7e3079-806b-41d2-9856-7fe842e3d76d.

APA citation style (7th ed.)

B. Cunningham. (2120). A Molecular Dynamics Investigation of Ternary Phase Diagrams. https://juniata.hykucommons.org/concern/etds/bb7e3079-806b-41d2-9856-7fe842e3d76d

Chicago citation style (CMOS 17, author-date)

Benjamin Cunningham. A Molecular Dynamics Investigation of Ternary Phase Diagrams. 2120. https://juniata.hykucommons.org/concern/etds/bb7e3079-806b-41d2-9856-7fe842e3d76d.

Note: These citations are programmatically generated and may be incomplete.