Delhorme Maxime, Labbez Christophe, Turesson Martin, Lesniewska Eric, Woodward Cliff E, Jönsson Bo
ICB, UMR 6303 CNRS, Univ. Bourgogne Franche-Comté , FR-21000 Dijon, France.
Theoretical Chemistry, Chemical Center, POB 124, S-221 00 Lund, Sweden.
Langmuir. 2016 Mar 1;32(8):2058-66. doi: 10.1021/acs.langmuir.5b03846. Epub 2016 Feb 17.
We study the aggregation of calcium silicate hydrate nanoplatelets on a surface by means of Monte Carlo and molecular dynamics simulations at thermodynamic equilibrium. Calcium silicate hydrate (C-S-H) is the main component formed in cement and is responsible for the strength of the material. The hydrate is formed in early cement paste and grows to form platelets on the nanoscale, which aggregate either on dissolving cement particles or on auxiliary particles. The general result is that the experimentally observed variations in these dynamic processes generically called growth can be rationalized from interaction free energies, that is, from pure thermodynamic arguments. We further show that the surface charge density of the particles determines the aggregate structures formed by C-S-H and thus their growth modes.
我们通过在热力学平衡条件下的蒙特卡罗模拟和分子动力学模拟，研究了硅酸钙水合物纳米片在表面的聚集情况。硅酸钙水合物（C-S-H）是水泥中形成的主要成分，对材料强度起关键作用。这种水合物在水泥浆体早期形成，并生长形成纳米级的片状结构，这些片状结构会在溶解的水泥颗粒或辅助颗粒上聚集。总体结果是，实验观察到的这些通常被称为生长的动态过程中的变化，可以从相互作用自由能，即从纯粹的热力学论据来进行合理解释。我们进一步表明，颗粒的表面电荷密度决定了由C-S-H形成的聚集体结构，进而决定了它们的生长模式。
