分子动力学研究水分和孔隙率对雪硅钙石导热系数的影响
Molecular dynamics study of the effect of moisture and porosity on thermal conductivity of tobermorite 14 Å
摘要：
采用ClayFF势的分子动力学模拟方法，研究了水分和孔隙率对雪硅钙石14 ~水泥石导热系数的影响。计算结果表明，导热系数随孔隙内质量含水率的增加而单调增加，线性拟合函数的斜率随孔隙率的增加而减小。同时，归一化的导热系数被发现增加按体积的水分含量呈指数增加。本文用多孔湿雪硅钙石14 <$m ~的声子态密度解释了单个原子和分子对热性质的贡献。研究结果可为水泥、混凝土等高保温材料的节能建筑设计提供参考。
英文摘要：
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.
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