Molecular dynamics study of paraffin/polyethylene blends as phase change materials for energy efficiency in buildings

Abstract

The greenhouse gas emissions and global energy consumption associated with construction materials can be greatly reduced by incorporating phase change materials into buildings. These materials can absorb and release energy during a phase transition, thus reducing the energy consumption while achieving human thermal comfort. Molecular dynamics simulations were used to study the miscibility of both linear and branched polyethylene with two types of paraffin (octadecane and hexatriacontane) at two different temperatures. The results showed that blending was better at high temperatures for both polymers, and branched polyethylene was more miscible with both paraffins than linear polyethylene was. Hexatriacontane exhibited better blending characteristics. From the molecular dynamics results, we concluded that linear polyethylene/paraffin blends were more suitable as phase change materials in buildings than branched polyethylene/paraffin blends, as they were miscible at high temperatures but separated into two phases at ambient temperature. The optimal blends were subsequently incorporated into a cement model to study their influence on the mechanical properties of this construction material. The introduction of the blends into the cement model deteriorated its mechanical properties.