Rebecca K Lindsey

The Effect of Partial Charge Parametrization on Physical Properties of Dimethyl Ether

Dimethyl ether (DME) is a very versatile green" molecule. Its uses include CFC replacing aerosols, cryogenic refrigerants, and most notably, an alternative fuel source. Within the realm of computational research, DME is notable for its resemblance tot he functional group methoxide. This similarity between molecule and functional group is significant due to its potential in the application of transferable force field parameters, where a model for a complex molecule can be described as an aggregate of its less complex functional components.

In this project we evaluate the accuracy of sixteen proposed force fields of DME. These force fields will be used to predict melting points, heat capacities, surface tensions, and viscosities. In addition to predicting an accurate force field for DME, these calculations will provide fundamental insight into the relationship between force field parameters and these five properties, allowing application in the development of force fields for other molecules.