Molecular Dynamics protocol validation applied to the system PCE/C3A

• 作 者: NicolaFortunati[1]VincenzoRusso[2]
• 机 构: Department of Chemical Science, Università degli Studi di Padova, Via Marzolo 1, 35129 Padua, Italy
• 出 处: The 14th International Congress on the Chemistry of Cement (
• 发表日期: 2015年期

　　In this work we address the feasibility of in silico studies of the influence of superplasticizers on the microevolution of cement suspensions during early hydration based on Molecular Dynamics (MD) approaches.We implement a MD protocol to simulate the behavior of polycarboxylate-ether-based superplasticizers polymers (PCEs) in presence of selected cement surfaces and we investigate adsorption of the polymer on a tricaicium aluminate (C3A) surface.Here we report our first results of four MD simulations, in wich we analyze molecular-scale structural and dynamic properties of PCE 23-6, a comb-shaped polymer unit model consisting of six methacrylic acid copolymers (backbone) with grafted twentythree methyl-polyethylene-glycol copolymers (one side chain), alone and in presence of a surface of C3A in explicit water and in presence of Ca(OH)2.