ABSTRACT The advanced spiral growth model that considers the thermodynamics and kinetics aspects of the adsorption process is applied to predict the growth habits of the nitroguanidine crystal in water and γ-butyrolactone. The molecular dynamics simulations were performed to search for the equilibrium state of the interface model. The predicted results show that the crystal shapes of nitroguanidine in water and γ-butyrolactone are needlelike and flake-like shape, respectively, which agrees remarkably well with the experiment. In water, the (011) face constitutes an overwhelming 96.17% of the total crystal surface area, and the crystal grows rapidly along the [111] direction. In γ-butyrolactone, the (011) face is exposed, but its area only accounts for 15.56%. The (011) face and the mostly exposed (001) face form a surrounding surface in a flake-like shape. Furthermore, periodic bond chains are used to analyze the growth process of different crystal faces.

中文翻译：

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螺旋生长模型预测水和γ-丁内酯中硝基胍晶体习性

摘要 考虑吸附过程的热力学和动力学方面的先进螺旋生长模型用于预测硝基胍晶体在水和 γ-丁内酯中的生长习性。进行分子动力学模拟以寻找界面模型的平衡状态。预测结果表明，水中硝基胍和γ-丁内酯的晶形分别为针状和片状，与实验非常吻合。在水中，(011)面占晶体总表面积的96.17%，晶体沿[111]方向快速生长。在γ-丁内酯中，(011)面暴露，但其面积仅占15.56%。(011)面和大部分暴露的(001)面形成片状形状的周围表面。此外，周期性键链用于分析不同晶面的生长过程。