局部结构特征阐明复杂结构的结晶
Maya M Martirossyan1, Matthew Spellings2, Hillary Pan1
1Department of Materials Science and Engineering, Cornell University, Ithaca, New York 14853, United States.
研究人员开发了一种机器学习方法,以了解复杂的晶体生长. 这种方法识别了局部结构,揭示了秩序是如何从流体到晶体状态出现的,并突出了协调不足的液体相.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 软物质物理学 软物质物理学
背景情况:
- 复杂的晶体结构表现出多样化的局部环境,但它们在晶体生长过程中自发地出现的原因仍然不太清楚.
- 了解有序结构从无序状态的自我组装对于材料设计至关重要.
研究的目的:
- 通过各种结构和途径调查晶体生长过程中局部秩序的出现.
- 开发和应用一种机器学习方法,用于在结晶过程中识别和分类局部原子环境.
主要方法:
- 通过多井同otropic对潜力相互作用的相同粒子的自组装模拟.
- 将无监督机器学习方法应用于债券导向顺序指标以识别局部动机.
- 分析了从流体到无形液滴到散装晶体的结晶路径.
主要成果:
- 通过使用机器学习方法,成功地区分了复杂结构中的不同晶体位点.
- 与散装晶体中的平均协调数相比,在液态阶段观察到一致的低协调.
- 分析了弗兰克-卡斯珀阶段的几何挫折增长,确定了缺陷和高度协调的站点之间的竞争.
结论:
- 粒子级分类方法为研究结构自组装和晶体生长提供了强大的工具.
- 这些发现为复杂的软物质结构的形成途径提供了洞察力,并可以指导新建构块的设计.
更多相关视频
11:14Combining Wet and Dry Lab Techniques to Guide the Crystallization of Large Coiled-coil Containing Proteins
Published on: January 6, 2017
10:45Crystallization and Structural Determination of an Enzyme:Substrate Complex by Serial Crystallography in a Versatile Microfluidic Chip
Published on: March 20, 2021
相关概念视频
Structures of Solids
Ionic Crystal Structures
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
Crystal Growth: Principles of Crystallization
Initiating crystallization involves manipulating the concentration of the solute and the temperature of the solution. Since crystal growth occurs when the ratio of concentration and solubility of the solute in the solvent...
X-ray Crystallography
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
Recrystallization: Solid–Solution Equilibria
Polymer Classification: Crystallinity
Crystalline domains are the regions where polymer chains are aligned in an orderly manner and held together in proximity by intermolecular forces. For example, chains in the crystalline domains of polyethylene and nylon are bound together by van der Waals...
