The Energy Landscapes of Glasses, Liquids and Solutions

加州大学圣地亚哥分校的Peter Wolynes教授得到了理论和计算化学项目的支持，他对玻璃、液体和溶液的能量景观进行了研究。这项工作涉及到扩展PI的早期的玻璃的随机一阶跃迁理论(RFOT)，以便更定量地理解玻璃态的结果。本研究主要集中在几个方面。首先，确定了相关的实验观测和计算试验，它们直接检验了RFOT，并为RFOT的推广提供了有用的信息。此外，使用长寿命玻璃态来表示“基组”或用于模拟液体动力学的可能构型正在被量化。第三个方面是确定玻璃内部发生的化学反应如何导致材料老化和降解。第四个问题涉及玻璃量子理论的扩展，这将使该理论适用于极低温度的研究。这项工作需要大量的计算资源。这项工作解决了与预测玻璃性质有关的理论和计算问题。玻璃，尤其是那些由硅组成的玻璃，代表着一种非常廉价的材料来源。不同种类的玻璃已被证明在许多应用中都很有用，如光纤、绝缘体、半导体和太阳能收集。通过计算机辅助理解和预测玻璃的性能可以产生更便宜、更环保的材料。这些研究可能对技术产生积极影响的例子包括通信、光伏电池、光电材料、轻质绝缘建筑和更好的塑料。从玻璃中开发材料的能力具有积极的环境影响，因为必要的自然资源丰富，加工过程清洁。

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.