将玻璃结构和粘度模型进行数据关联并进行理论预测，不仅可洞察玻璃熔体的结构作用机制、再现结构演变以及为实际应用提供理论支撑模型，而且对揭示玻璃组成、结构与温度和性能的关系均具有重要的科学意义和实际参考价值。本项目将针对MgO-Al2O3-SiO2-CaO玻璃系统，采用现代分子动力学研究方法，构建适用于描述高温熔体结构的分子动力学模型。研究氧化物组成对结构影响并通过模拟实现有效调控和预测。通过实验与理论的结合，探究熔体结构、性质与模型参数的定性定量规律，在清楚影响机理的基础上，构建组成关联性能的数学模型。在此基础上，测试构建的拓扑束缚模型在强度、弹性模量、粘温曲线等方面的应用效果。以期发挥分子动力学模型和拓扑束缚理论在材料设计、纤维成型过程模拟与优化中的重要作用。

Correlating grass structure with viscosity model and making theoretical predictions can not only offer a unique insight into the structural formation mechanism of glass melt, reproduce structure evolution, and provide a theoretical support model for practical applications, but also reveal the relationship among the glass composition structure, temperature, and property, which is of scientific significance and good practical reference value. In this project we will focus on MgO-Al2O3-SiO2-CaO glass systems and take modern molecular dynamics research approaches to construct a molecular dynamics model which is suitable for describing the structure of the molten in elevated temperatures. The effect of a small amount of oxide composition on the structure will also be studied, with a goal to achieve effective prediction and regulation through simulation methods. By the combination of experiments and theories, the qualitative and quantitative rules of the melt structure, properties, and model parameters are first explored so that the composition-dependent mathematical models are constructed based on the deep understanding of the mechanism. After that, the applied effects of the constructed topological constraint model on strength, elastic modulus, transition temperature, viscosity-temperature curve, etc. will be comprehensively tested, to demonstrate the important role that the molecular dynamics simulations and topological constraint theory play in glass material design and fiberizing process simulation and optimization.