The Energy Landscapes of Glasses, Liquids and Solutions

玻璃、液体和解决方案的能源格局

• 批准号: 0317017
• 负责人: Peter Wolynes
• 金额: $ 43.4万
• 依托单位: University of California-San Diego
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-08-01 至 2006-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0317017&HistoricalAwards=false
• 关键词: Energy; Landscapes; Glasses; Liquids; Solutions

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.

加州圣地亚哥大学的Peter Wolynes教授在理论和计算化学项目的支持下，对玻璃、液体和溶液的能量景观进行了研究。这项工作涉及扩展PI的早期随机一阶转变理论的玻璃（RFOT），以便更定量的了解玻璃态的结果。 研究主要集中在几个方面。首先，相关的实验观察和计算测试确定直接测试RFOT和RFOT的扩展提供有用的信息。 此外，使用长寿命的玻璃态代表“基组”或可能的配置模拟的动态液体正在量化。第三个方面是确定玻璃内发生的化学反应如何导致材料的老化和降解。第四个问题领域涉及扩展的量子理论的玻璃，这将使理论适合于非常低的温度调查。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，特别是那些由硅组成的玻璃，代表了一种非常便宜的材料来源。不同种类的玻璃已被证明在许多应用中是有用的，如光纤、绝缘体、半导体和太阳能收集。 通过计算辅助理解和预测玻璃的性质可以产生更便宜和环保的材料。 这些研究可能产生积极影响的技术包括通信、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，因为所需的自然资源丰富，加工过程清洁。