地聚合物早期抗压强度及分子动力学模拟

Early Compressive Strength and Molecular Dynamics Simulation of Geopolymer

为了研究原材料的矿物组成对地聚合物早期抗压强度及结构发展的影响规律,开展单因素试验得到了最佳矿物组成取值范围,利用Materials Studio(MS)软件建立了地聚合物凝胶结构模型,并通过扫描电镜(SEM)、X射线衍射(XRD)及分子动力学(MD)模拟等手段探究了地聚合物早期抗压强度形成机理.结果表明:CaO和Al2O3摩尔比n(CaO)/n(Al2O3)直接决定了地聚合物早期抗压强度的发展;适当增大n(CaO)/n(Al2O3)可改善地聚合物凝胶内部原子键的结合方式与衍射峰型,形成更加稳定的地聚合物结构.

In order to study the effect of mineral composition on the early compressive strength of geopolymer and geopolymer gel structure,and to obtain the best mineral composition range.The geopolymer gel structure model was established by using Materials Studio(MS)software,and the early compressive strength formation mechanism of the geopolymer was investigated by scannint electron microscopy(SEM),X ray diffraction(XRD)and molecular dynamics(MD)simulation.The results show that n(CaO)/n(Al2O3)directly determines the development of early compressive strength.Increasing n(CaO)/n(Al2O3)can improve the internal atomic bond mode and diffraction peak shape of the gel,forming a more stable geopolymer structure.