Habit prediction of succinic acid influenced by two solvents using build-in method
Habit prediction of succinic acid influenced by two solvents using build-in method
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DOI：
10.1016/j.ces.2011.12.011
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发表时间：
2012-07-30
影响因子：
4.7
通讯作者：
Ruether, Feelly
中科院分区：
文献类型：
--
作者：
Lemmer, Silke;Ruether, Feelly
采用内置建模技术模拟了水和乙腈两种溶剂对琥珀酸结晶习性的影响。与表面对接方法相反，溶剂在建模过程中被整合到晶格中。在最小化其在结构中的位置后，进行经典的附着能计算，以确定溶剂在最重要面上的结合能。根据结合能差，可以计算出修正的附着能，从而得到溶剂对习惯影响的可见结果。对于琥珀酸，内建方法在溶剂存在下计算出了很好的习惯。在这两种情况下，最重要的面孔都被准确地预测出来了。纯琥珀酸最重要的面是{0 0}，在水的存在下它变成{1 0 0}，在乙腈的存在下它仍然是{0 0}。当对结构内部三个不同的水位置运行整个建模过程时，还预测了三种不同的习惯。这些习惯也在实验中被观察到。但是，在水溶液中生长的实验习惯大多适合于那些水分子没有达到最小能量的预测习惯。(C) 2011 Elsevier Ltd.版权所有。
The influence of two solvents, water and acetonitrile on the crystal habit of succinic acid is modelled using the build-in modelling technique. In contrast to the surface docking method the solvent is integrated into the crystalline lattice during modelling procedure. After minimizing its position inside the structure, a classical attachment energy calculation is carried out to determine the binding energies of solvent on the most important faces. Based on the binding energy differences, a modified attachment energy can be computed to get a visible result for the habit influenced by the solvent. For succinic acid the build-in method calculated the habit in the presence of the solvents quite good. In both cases the most important face is predicted correctly. Pure succinic acids most important face is {0 2 0}, in the presence of water it changes to {1 0 0} and with acetonitrile it remains face {0 2 0}. When running the entire modelling procedure for three different water positions inside the structure three different habits were also predicted. Those habits were observed in experiment too. But, the experimental habits grown in aqueous solution suit mostly to those predicted habits where the water molecules did not reach the minimal minimum energy. (C) 2011 Elsevier Ltd. All rights reserved.