The Energy Landscapes of Glasses, Liquids and Solutions

University Of California-San Diego, La Jolla CA

Investigators

Abstract

Professor Peter Wolynes, of the University of California San Diego, is supported by the Theoretical and Computational Chemistry program to perform investigations on the energy landscapes of glasses, liquids and solutions. The work deals with extending the PI's earlier random first-order transition theory of glasses (RFOT) so that a more quantitative understanding of the glassy state results. The research focuses on several aspects. First, relevant experimental observations and computational tests are identified which directly test the RFOT and supply useful information for extensions of the RFOT. In addition the use of long-lived glassy states for representing "basis sets" or possible configurations for the simulation of the dynamics of liquids is being quantified. A third aspect is in identifying how chemical reactions occurring within the glass lead to aging and degradation of the materials. The fourth problem area deals with extensions of the quantum theory of glasses that will make the theory amenable to very low temperature investigations. The work requires significant computational resources. This work addresses theoretical and computational issues related to the prediction of the properties of glasses. Glasses, especially those composed of silicon, represent a very cheap source of material. Different variations of glasses have proved to be useful in many applications such as fiber optics, insulators, semiconductors and solar-energy harvesting. Computationally aided understanding and prediction of glass properties can lead to more inexpensive and environmentally friendly materials. Examples of technologies that may be positively impacted by these studies include communications, photovoltaic cells, optoelectronic materials, lightweight insulated buildings and better plastics. The ability to develop materials from glasses has positive environmental implications since the requisite natural resources are plentiful and the processing is clean.