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基于粗粒化分子动力学的自由水与 水化硅酸钙孔隙水冻结模拟
Freezing simulation of free water and water in calcium silicate hydrate based on coarse-grained molecular dynamics
投稿时间:2023-03-18  修订日期:2023-04-24
DOI:
中文关键词:  水化硅酸钙  相变特性  粗粒化  分子动力学  冰点
英文关键词:calcium silicate hydrate  phase transition behaviour  coarse-grained  molecular dynamics  freezing point
基金项目:国家自然科学基金项目(面上项目,重点项目,重大项目),高铁联合基金
作者单位邮编
张浩 河海大学 211100
田霞 河海大学 
顾鑫 河海大学 
章青* 河海大学 
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中文摘要:
      水化硅酸钙是水泥基材料的主要水化产物,其孔隙内的水分是影响水泥基材料抗冻性的主要因素。本文基于粗粒化分子动力学方法研究水化硅酸钙孔隙水的冻结机制,针对水的粗粒化P4粒子和水化硅酸钙胶体颗粒,建立了水化硅酸钙孔隙水的冻结模型。根据此模型计算了不同孔径孔隙水冰点,分析了水泥基材料孔径孔隙在冻融破坏中的危害程度;模拟得到了水化硅酸钙孔隙内水的结冰过程和水的密度分布特征。研究工作表明,本文建立的模型有效提高了分子动力学模拟水化硅酸钙孔隙水冻结问题的规模,为后续水泥孔隙水冻结模拟提供了模型基础,可为揭示水泥基材料冻融破坏机制提供科学依据。
英文摘要:
      Calcium silicate hydrate is the main hydration product of cement-based materials, and the water in its pores is the main factor affecting the frost resistance of cement-based materials.This paper studies the freezing mechanism of calcium silicate hydrate pore water based on the coarse-grained molecular dynamics method. A freezing model of calcium silicate hydrate pore water is established for the coarse-grained P4 particles and calcium silicate hydrate colloidal particles of water. Based on this model, the freezing point of pore water with different pore diameters was calculated, and the damage degree of pore water in cement based materials during freeze thaw damage was analyzed; The freezing process and density distribution characteristics of water in the pores of calcium silicate hydrate were simulated. The research work shows that the model established in this paper effectively improves the scale of molecular dynamics simulation of calcium silicate hydrate pore water freezing problems, provides a model basis for subsequent cement pore water freezing simulation, and provides a scientific basis for revealing the freeze-thaw failure mechanism of cement-based materials.
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