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Molecular dynamics simulations of solvent effects on the crystal morphology of lithium carbonate

机译：溶剂效应对碳酸锂晶体形态的分子动力学模拟

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The attachment energy (AE) model was employed to investigate the growth morphology of Li _(2) CO _(3) under vacuum and water solvent conditions by molecular dynamics simulations. The attachment energy calculation predicted the growth morphology in vacuum dominated by the (1 1 ?1), (0 0 2) and (1 1 0) crystal faces. A modified attachment energy model, accounting for the surface chemistry and the corresponding topography of the habit crystal plane, was established to predict the morphological importance of crystal faces in a water solvent. Moreover, radial distribution function (RDF) and diffusion coefficient analyses were performed to explore the adsorption and diffusion behaviors of solvent molecules on the Li _(2) CO _(3) crystal faces. The calculated results showed that with the solvent effects, the (0 0 2) and (1 1 0) faces were of great morphological importance, while the (1 1 ?1) face disappeared gradually. These finally resulted in a cuboid-like Li _(2) CO _(3) crystal. The growth morphology and the corresponding X-ray powder diffraction pattern derived from the modified AE model were in accordance with the results observed in experiments. The related model provides an important basis for the further investigation of the effects of impurities.
机译：采用附着能量（AE）模型通过分子动力学模拟研究真空和水溶剂条件下Li _（2）Co _（3）的生长形态。附接能量计算预测（1 1→1），（0 0 2）和（110）晶面导的真空中的生长形态。建立了改进的附接能量模型，占表面化学和习惯晶体平面的相应形貌，以预测水晶面在水溶剂中的形态学的重要性。此外，进行径向分布函数（RDF）和扩散系数分析以探讨Li _（2）Co _（3）晶面上的溶剂分子的吸附和扩散行为。计算结果表明，随着溶剂效应，（0 0 2）和（11 0）面具有很大的形态重要性，而（1 1'1）面逐渐消失。这些最终导致立方体样Li _（2）CO _（3）晶体。衍生自改性AE模型的生长形态和相应的X射线粉末衍射图均符合实验中观察到的结果。相关模型为进一步调查杂质效果提供了重要的基础。

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