CAREER: Understanding the thermodynamics of crystalline materials using advanced molecular simulation sampling methods

职业：使用先进的分子模拟采样方法了解晶体材料的热力学

• 批准号: 1639105
• 负责人: Michael Shirts
• 金额: $ 30.5万
• 依托单位: University of Colorado at Boulder
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2016
• 资助国家: 美国
• 起止时间: 2016-01-01 至 2019-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1639105&HistoricalAwards=false
• 关键词: CAREER; Understanding; thermodynamics; crystalline; materials

1351635ShirtsThe theory of solid phase materials has focused to a large extent on zero temperature crystal minima and harmonic approximations around these minima. In realistic systems, such as crystals of pharmaceutical agents or metal oxides for functional materials, the room temperature or high temperature properties are of most interest. This means free energy minima and thermodynamic ensembles are the important quantities, rather than potential energy minima and fixed structures. Little previous research has examined the free energy landscape of solids more complex than Lennard-Jones spheres or atomic salts. This proposal brings together methods for simulating multiple thermodynamic ensembles in new ways in order to achieve the necessary levels of sampling required for realistic crystal systems. The proposed methods will scale in a straightforward way to multicomponent crystals and to potential functions of increasing accuracy.A better understanding of the thermodynamics of molecular crystals and an improved ability to quantitatively predict their properties is vital for continued improvement of the pharmaceutical development pipeline, allowing drugs to be formulated and processed more safely, easily and cheaply. The methods developed here will also be useful for predictive tools for processing of a broad range of crystalline materials including pigments, pesticides and other agrochemicals, food additives, electronic materials, ceramics and explosives.

1351635衬衫固相材料的理论在很大程度上集中在零温度晶体最小值和这些最小值周围的谐波近似。在实际系统中，例如药剂或用于功能材料的金属氧化物的晶体，室温或高温性质是最感兴趣的。这意味着自由能极小值和热力学系综是重要的量，而不是势能极小值和固定结构。以前的研究很少研究比Lennard-Jones球体或原子盐更复杂的固体的自由能景观。该提案汇集了以新方式模拟多个热力学系综的方法，以实现现实晶体系统所需的必要采样水平。该方法将直接扩展到多组分晶体和提高精度的潜在功能。更好地理解分子晶体的热力学和提高定量预测其性质的能力对于持续改进药物开发管道至关重要，从而使药物更安全，更容易和更便宜地配制和加工。这里开发的方法也将是有用的预测工具，用于处理广泛的晶体材料，包括颜料，农药和其他农用化学品，食品添加剂，电子材料，陶瓷和炸药。