Simulations of calcite crystallization on self-assembled monolayers.
Simulations of calcite crystallization on self-assembled monolayers.
复制标题
自组装单层上方解石结晶的模拟。
DOI：
10.1021/la800389g
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发表时间：
2008
期刊：
影响因子：
--
通讯作者：
D. Duffy
中科院分区：
文献类型：
--
作者：
C. Freeman;J. Harding;D. Duffy
本文介绍了与自组装单层接触的碳酸钙有序化的模拟。计算使用基于势的分子动力学来模拟碳酸钙到方解石的结晶，表示 (00.1) 和 (01.2) 表面。单层性质的影响：电离；外延匹配；电荷密度；和头基取向对结晶过程的影响进行了详细研究。结果表明，高电荷表面对于刺激有序和结晶至关重要。模板定向结晶需要晶体表面和单层之间的电荷外延。头基的取向似乎对晶体表面的选择没有贡献。
This paper presents simulations of calcium carbonate ordering in contact with self-assembled monolayers. The calculations use potential-based molecular dynamics to model the crystallization of calcium carbonate to calcite expressing both the (00.1) and (01.2) surfaces. The effect of monolayer properties: ionization; epitaxial matching; charge density; and headgroup orientation on the crystallization process are examined in detail. The results demonstrate that highly charged surfaces are vital to stimulate ordering and crystallization. Template directed crystallization requires charge epitaxy between both the crystal surface and the monolayer. The orientation of the headgroup appears to make no contribution to the selection of the crystal surface.