论文标题
分子动力学研究水分和孔隙率对Tobermorite的热电导率的影响14Å
Molecular dynamics study of the effect of moisture and porosity on thermal conductivity of tobermorite 14 Å
论文作者
论文摘要
通过使用具有粘土势的分子动力学模拟来研究水分和孔隙率对Tobermorite14Å热电导率的影响。计算出的结果表明，随着内部孔内质量的水分含量增加，热导率会增加，而线性拟合功能的斜率随着孔隙率的增加而降低。同时，发现归一化的导热率随着水分含量的增加而呈指数增加。多孔和潮湿的tobermorite的声子密度14Å〜用于解释单个原子和分子对热性能的贡献。该结果可能可用于设计具有水泥和混凝土的更高的热绝缘材料，以节能建筑物。
The effect of moisture and porosity on thermal conductivity of tobermorite 14 Å~as the major component of cement paste is studied by using molecular dynamics simulation with ClayFF potential. The calculated results show that the thermal conductivity increases monotonically as the moisture content by mass within the interior pores increases and the slope of the linear fitting function decreases as the porosity increases. Meanwhile, the normalized thermal conductivity is found to increase exponentially as increasing the moisture content by volume. Phonon density of states of porous and moist tobermorite 14 Å~is used to explain the contribution of individual atoms and molecules to the thermal properties. The results can be potentially used to design higher thermal insulating materials with cement and concrete for energy saving buildings.
