2019/07/13 by Song-Nam Hong, Chol-Jun Yua, Chol Jun Yu +11
Engineering · Materials Science · Physics and Astronomy · #Advanced ceramic materials synthesis #Concrete and Cement Materials Research #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Nuclear materials and radiation effects #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1908.00402
arxiv created 2019/07/13 · openalex publication_date 2019/07/13 · arxiv updated 2019/08/02 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The thermal conductivity of porous jennite, as the major component of cement paste, and its porosity and temperature dependences are simulated by molecular dynamics methods using ClayFF force field. The porous jennite models with different porosities are created by removing atoms within the sphere from bulk jennite model. The thermal conductivity elements of bulk jennite calculated by equilibrium Green-Kubo method are almost identical to those by non-equilibrium Müller-Plathe (MP) method at 300 K. The volumetric thermal conductivity of porous jennite is found to decrease from 1.141 W/m⋅K to 0.144 W/m⋅K as increasing the porosity from 0% to 72.22% at 300 K, following the empirical coherent potential model when the pore is assumed to be filled with air. As increasing temperature, the thermal conductivity is observed to increase from 240 K to 560 K and gradually decrease until 1100 K for porous jennites with the porosities of 0%, 15.99% and 32.79%.