Changes in portlandite morphology with solvent composition: Atomistic simulations and experiment
Changes in portlandite morphology with solvent composition: Atomistic simulations and experiment
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DOI：
10.1016/j.cemconres.2011.04.009
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发表时间：
2011-12-01
影响因子：
11.4
通讯作者：
Bowen, Paul
中科院分区：
文献类型：
--
作者：
Galmarini, Sandra;Aimable, Anne;Bowen, Paul
实验测定了在不同离子存在下生长的紫铜矿颗粒形状的变化。为了量化实验中观察到的形态变化，开发了一种新的分析工具，允许计算晶体小面的相对表面能。在氯化物和硝酸盐存在下，所观察到的形貌为小平面形状的颗粒，硫酸盐的加入导致了六方的片状形貌，硅酸盐的加入导致了大的不规则聚集体的形成。除了实验工作外，还利用原子模拟技术对紫铁矿的表面进行了研究。所用的经验力场首先得到了验证。在此基础上，计算了在真空和水中的平衡形貌。结果表明，水的存在稳定了[20.3]表面，改变了表面形貌。这与对[20.3]表面的实验观察相一致。(C)2011爱思唯尔有限公司。保留所有权利。
Experimental work has been done to determine changes in the particle shape of portlandite grown in the presence of different ions. To quantify the experimentally observed changes in morphology a new analysis tool was developed, allowing the calculation of the relative surface energies of the crystal facets. The observed morphology in the presence of chlorides and nitrates was facetted particles of a similar shape, the addition of sulfates leads to hexagonal platelet morphology and the addition of silicates leads to the formation of large irregular aggregates. In addition to the experimental work, the surfaces of portlandite were studied with atomistic simulation techniques. The empirical force field used has first been validated. The equilibrium morphology of portlandite in vacuum and in water was then calculated. The results indicate that the presence of water stabilizes the [20.3] surface and changes the morphology. This is consistent with the experimental observation of [20.3] surfaces. (C) 2011 Elsevier Ltd. All rights reserved.