以拓学为基础的方法,在假设的岩结构中快速识别不可行的候选物
Jiaze Wang1,2, Yurong Hu1, Wenfu Yan1
1State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, College of Chemistry, Jilin University, Changchun 130012, P. R. China.
The journal of physical chemistry letters
|February 12, 2026
概括
基于拓学的新标准快速选假设的热岩框架,消除82%的不可行结构. 这加速了用于化学,能源和环境应用的功能晶体材料的发现.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学的计算化学
- 晶体学 晶体学是指结晶学.
背景情况:
- 热带石是具有广泛应用的关键功能材料.
- 大多数计算设计的假设的热带石框架在合成上是不可行的.
- 目前使用几何优化的选方法很慢,限制了可扩展性.
研究的目的:
- 开发基于拓学的快速标准,用于识别不可行的假设地岩结构.
- 提高大量热酸候选物选的效率.
- 为了加速新型,功能性晶体材料的发现.
主要方法:
- 引入两个基于拓学的标准:协调序列偏差 (CSD) 和环类型数量 (NRT).
- 应用CSD和NRT标准来选2500万个假设的地岩结构.
- 在初始选阶段绕过计算上昂贵的几何优化.
主要成果:
- 通过使用基于拓学的标准,成功地消除了82%的不可行的假设地岩结构.
- 证明了后续优化和验证步骤的效率显著提高.
- 验证了CSD和NRT高通量选标准的有效性.
结论:
- 基于拓学的方法提供了一种可靠和高效的方法,用于预先选假设的热岩.
- 这些方法显著降低了计算负担,使可行的候选人能够更快地识别.
- 建立了一个高通量协议,以加速发现以功能为导向的晶体材料,包括化物.
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