Towards Understanding How the Solution Environment Impacts Crystal Morphology

了解解决方案环境如何影响晶体形态

• 批准号: 2751358
• 金额: --
• 依托单位: University of Cambridge
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2022
• 资助国家: 英国
• 起止时间: 2022 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2751358
• 关键词: Towards; Understanding; How; Solution; Environment

Crystal morphology plays a determining role in the mechanical, rheological, and catalytic properties of ionic crystals. As such, considerable effort has been made to establish simple and inexpensive approaches to control which facets of a crystal are exposed. Crystallization from solution or the melt is particularly appealing, as it is amenable to large scale synthesis and permits recyclability of materials. There are major gaps, however, in our understanding of what controls crystal morphology at the molecular scale. In this project, molecular dynamics simulations will be used to shed light on the microscopic processes that control the growth of ionic crystals. In particular, we aim to explain experimental observations that report changes in morphology of salt crystals from cubes to octahedra upon changing the supersaturation or introduction of additives. This will be done within the context of a recent theoretical framework for polar crystal surfaces in solution. We will also exploit recent advances in molecular simulations that allow accurate modeling of ion adsorption to surfaces, along with techniques that allow crystals to grow at constant chemical potential.

晶体形态在离子晶体的机械、流变和催化性能中起着决定性的作用。因此，已经做出相当大的努力来建立简单且廉价的方法来控制晶体的哪些面被暴露。从溶液或熔体中结晶是特别有吸引力的，因为它适合于大规模合成并且允许材料的可回收性。然而，在我们对在分子尺度上控制晶体形态的因素的理解上，存在着重大的差距。在这个项目中，分子动力学模拟将用于阐明控制离子晶体生长的微观过程。特别是，我们的目标是解释实验观察报告的变化，在改变过饱和度或引入添加剂时，盐晶体的形态从立方体到八面体。这将是在最近的理论框架内解决极性晶体表面。我们还将利用分子模拟的最新进展，使表面的离子吸附精确建模，沿着技术，使晶体生长在恒定的化学势。