不同质的相互作用促进结和自发分离
John E Carpenter1, Michael Grünwald1
1Department of Chemistry, University of Utah, Salt Lake City, Utah 84112, United States.
Journal of the American Chemical Society
|May 13, 2020
概括
预测性分子结晶是一个挑战. 分子模拟显示,多种分子相互作用通过影响竞争多态体来促进血质混合物的结晶和自发解离.
科学领域:
- 化学物理
- 材料科学
- 计算化学
背景情况:
- 从溶液中预测性分子的结晶在化学科学中是一个重大挑战.
- 了解结晶行为对于控制固态特性和开发新材料至关重要.
研究的目的:
- 通过分子动力学模拟来研究性分子的结晶行为.
- 分析多态体的热力学场景,并确定控制结晶的因素.
- 探索分子形状和相互作用在确定结晶结果中的作用,包括血清和纯净晶体的形成.
主要方法:
- 使用分子动力学计算机模拟用于粗粒度分子模型.
- 使用高效的形状包装算法来列举数以百万计的低能水晶结构.
- 分析了多态体的热力学场景,以了解结晶驱动因素.
主要成果:
- 模拟成功地复制了真实性分子的实验性结晶行为,包括血质和性纯晶体和无形固体.
- 结晶的容易与竞争的低自由能多态的数量有很强的相关性.
- 不同质的分子相互作用促进结晶并有利于赛米混合物的自发分解.
结论:
- 受分子相互作用影响的竞争多态的数量决定了结晶结果.
- 强烈的异质相互作用增强结晶和自发解离.
- 这些发现为设计分子和针对性结晶的实验条件提供了合理的基础.
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