分子动力学模拟在钙基地聚合物研究中的进展

随着材料研究从宏观到微观逐步发展的趋势,分子动力学模拟成为研究材料微观结构的重要手段。基于分子动力模拟在钙基地聚合物的研究,综述了分子动力学的基本理论,详细介绍了分子动力学模拟对钙基地聚合物中C—S—H、N—A—S—H和C—A—S—H凝胶的研究进展。通过模拟得到的数据,同已有的实验数据进行对比,验证了计算机模拟的可操作性。最后,指出当前研究中存在的问题并对下一步的工作进行了展望。

Advances in Molecular Dynamics Simulation of Calcium-based Geopolymer

With the development of materials research from macroscopic to microscopic, molecular dynamics simulation has become an important method to study the microstructure of materials. Based on molecular dynamics simulation of calcium-based geopolymer, the basic theory of molecular dynamics is briefly reviewed. The molecular dynamics simulation of C-S-H, N-A-S-H and C-A-S-H gels in calcium-based geopolymer is reviewed in detail. The data obtained by simulation are compared with the existing experimental data, and the operability of the computer simulation is verified. Finally, it points out the problems existing in the current research and looks forward to the next step.