Novell Leruth Gerard, Kuznetsova Alena, Tedim João, Gomes José R B, Galvão Tiago L P
CICECO-Aveiro Institute of Materials, Department of Chemistry, University of Aveiro, Campus Universitário de Santiago, 3810-193 Aveiro, Portugal.
CICECO-Aveiro Institute of Materials, Department of Materials and Ceramic Engineering, University of Aveiro, Campus Universitário de Santiago, 3810-193 Aveiro, Portugal.
Nanomaterials (Basel). 2022 Nov 17;12(22):4039. doi: 10.3390/nano12224039.
A classical molecular dynamics (MD) model of fully unconstrained layered double hydroxide (LDH) particles in aqueous NaCl solution was developed to explore the initial stages of the anion exchange process, a key feature of LDHs for their application in different fields. In particular, this study focuses on the active corrosion protection mechanism, where LDHs are able to entrap aggressive species from the solution while releasing fewer corrosive species or even corrosion inhibitors. With this purpose in mind, it was explored the release kinetics of the delivery of nitrate and 2-mercaptobenzothiazole (MBT, a typical corrosion inhibitor) from layered double hydroxide particles triggered by the presence of aggressive chloride anions in solution. It was shown that the delamination of the cationic layers occurs during the anion exchange process, which is especially evident in the case of MBT.
建立了一个完全无约束的层状双氢氧化物（LDH）颗粒在NaCl水溶液中的经典分子动力学（MD）模型，以探索阴离子交换过程的初始阶段，这是LDH在不同领域应用的一个关键特性。特别地，本研究聚焦于活性腐蚀防护机制，即LDH能够从溶液中捕获侵蚀性物质，同时释放较少的腐蚀性物质甚至腐蚀抑制剂。出于这个目的，研究了溶液中侵蚀性氯离子的存在引发的层状双氢氧化物颗粒中硝酸盐和2-巯基苯并噻唑（MBT，一种典型的腐蚀抑制剂）释放动力学。结果表明，阳离子层的分层发生在阴离子交换过程中，这在MBT的情况下尤为明显。
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