Thermal conductivity prediction of C/CaO packing bed with molecular dynamics corrected effective medium model

Abstract

High-temperature driven solid–solid reaction at coke (C)/calcium oxide (CaO) interfaces is attractive for industrial-scale production of calcium carbide (CaC2). However, the reaction rate limited by the low thermal conductivity (k) results from a high Kapitza thermal resistance (Rk) at C/CaO interfaces. Identifying various factors including temperature and absorbed moisture on the k of C/CaO pellets is significant for heat transfer enhancement. Here, we developed a modified effective medium assumption model considering the particle-packed configuration to predict the influence of temperature and moisture on the k of C/CaO pellets, in which the Rk is evaluated by the non-equilibrium molecular dynamics. The results show that the k of C/CaO pellets increases from 0.48 to 0.55 W/(m K) when the temperature increases from 300 to 900 K, which is attributed to a 19.7% decrease in the Rk of C/CaO interfaces caused by a rising temperature activated inelastic interfacial phonon scattering. Moreover, it is found that the k of C/CaO pellets decreases from 0.48 to 0.44 W/(m K) after inserting absorption water layers with a thickness of 0.5 nm at C/CaO interfaces. A further 38.4% degeneration in k is harvested when increasing the thickness of the absorption water layers from 0.5 to 1.3 nm. This work provides an overall insight into the interfacial effect on the k of C/CaO porous pellets and guides the heat transfer optimization for particle-packed systems.