| 项目编号: | 1639105
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| 项目名称: | CAREER: Understanding the thermodynamics of crystalline materials using advanced molecular simulation sampling methods |
| 作者: | Michael Shirts
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| 承担单位: | University of Colorado at Boulder
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| 批准年: | 2016
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| 开始日期: | 2016-01-01
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| 结束日期: | 2019-04-30
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| 资助金额: | 305000
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| 资助来源: | US-NSF
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| 项目类别: | Standard Grant
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| 国家: | US
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| 语种: | 英语
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| 特色学科分类: | Engineering - Chemical, Bioengineering, Environmental, and Transport Systems
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| 英文关键词: | method
; electronic material
; crystalline material
; functional material
; thermodynamics
; solid phase material
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| 英文摘要: | 1351635
Shirts
The 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. |
| 资源类型: | 项目
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| 标识符: | http://119.78.100.158/handle/2HF3EXSE/92935
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| Appears in Collections: | 全球变化的国际研究计划
科学计划与规划
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| Recommended Citation: | |
Michael Shirts. CAREER: Understanding the thermodynamics of crystalline materials using advanced molecular simulation sampling methods. 2016-01-01.
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