用酸盐调节氧化单水合物结晶,通过选择性结合到原子步骤通过酸盐
S Roger Qiu1, Andrzej Wierzbicki, E Alan Salter
1Department of Chemistry and Materials Science, Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, California 94551, USA. qiu2@llnl.gov
Journal of the American Chemical Society
|June 23, 2005
概括
酸盐分子通过选择性地结合到特定的晶体面和阶段来改变氧化单 (COM) 晶体形状. 这种分子层面的相互作用影响了COM结晶,这对于理解和管理结石疾病至关重要.
科学领域:
- 晶体学 晶体学是指结晶学.
- 生物矿物化 生物矿物化
- 计算化学计算化学
背景情况:
- 氧化单 (COM) 晶体是大多数人结石的主要组成部分.
- 了解COM结晶的分子机制对于控制结石疾病至关重要.
研究的目的:
- 通过酸盐阐明COM晶体形状的分子级调制.
- 研究酸盐在COM晶体表面上的结合相互作用和能量偏好.
主要方法:
- 在现场原子力显微镜 (AFM) 观察晶体生长.
- 分子建模以模拟原子层次的酸盐-COM相互作用.
主要成果:
- 酸盐的结合强度是由酸盐的COO-组与离子之间的协调,以及酸盐的OH组与氧酸盐之间的键决定的.
- 非平面步骤几何形状,特别是在 (101) 面上,为酸盐提供了最有利的结合点.
- 氧酸盐和酸盐的COO-组之间的静电排斥减少了 (010) 面上的结合.
结论:
- 酸盐具有很高的选择性,可以在 (101) COM面上与步骤结合,从而抑制步骤运动.
- 异性互动强度驱动步骤动力学中的异性变化,导致宏观的COM晶体习惯修改.
- 分子规模的生长动力学和批量晶体形态与模拟结果一致.
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