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The combination of experiments and molecular dynamics simulations is used to study the properties of porous aluminosilicate ceramics. First, the Material Studio software is used to establish the SiO2 ∶ Al2O3 chemical molecular ratio of 3∶1,2∶1,3∶2,1∶1,2∶3,1∶2,1∶3 porous aluminosilicate models. Forcite, VAMP and other modules in the software are used to calculate the model's thermal conductivity, density, constant pressure specific heat capacity, porosity and specific surface area data. The results show that as the proportion of Al2O3 increases, the density, constant pressure specific heat capacity, thermal conductivity, specific surface area and porosity all increase. Among them, the over all change of constant pressure specific heat capacity and thermal conductivity shows a piece wise linear increase trend, but constant pressure specific heat capacity and porerate increases slowly. At the same time, in the experiment, the corundum powder (Al2O3), diatomaceous earth( SiO2) and soluble starch are mechanically mixed into a ceramic embryo body. After firing into a porous ceramic, the internal pores of the porous ceramic are observed by SEM. It is found that the thermal properties changes caused by the internal structure changes of porous ceramics and the molecular dynamics simulation results are mutually verified [ABSTRACT FROM AUTHOR]

Low thermal conductivity is a major disadvantage that limits the practical application of energy storage materials. Graphene with highly thermal conductivity can be used as a thermal conductive filler to effectively improve the thermal conductivity of energy storage materials. In this paper, the thermal conductivity and internal interaction of graphene/pentaerythritol (GE/PE) solid-solid phase change composites were simulated by reverse non-equilibrium molecular dynamics method and Materials Studio software with graphene (GE) mass fraction of 0.5%, 1 %, 1.5%, 2 %, 2.5% and 3%.The results show that the addition of graphene could effectively improve the thermal conductivity of pentaerythritol. With the increase of GE mass fraction, the thermal conductivity, interfacial thermal conductivity and interaction energy of GE/PE composite phase change material were gradually increased, and the trend amplitude was consistent. The overall increase in thermal conductivity was attributed t o the change of graphene structure. It could provide guidance for experimental research on graphene to improve thermal conductivity of pentaerythritol. [ABSTRACT FROM AUTHOR]