Molecular dynamics simulation to better understand environmentally-friendly geopolymer from wastes

Geopolymer is an emerging cementitious material which has attracted great attention from researchers in recent years due to its superior properties and environmentally-friendly qualities compared to the widely used ordinary Portland cement (OPC). Manufacturing of OPC consumes significant amount of energy and causes considerable greenhouse gas emissions. Studies have shown that worldwide production of OPC accounts for about 8% of global CO2 emissions. The growing demand for low cost and environmentally-friendly construction materials has led to extensive research on alternative cementitious materials for OPC. Geopolymer is such an alternative material which has been studied by many researchers. Geopolymer can be produced from different types of industrial wastes such as mine tailings, fly ash and concrete waste. Research has shown excellent mechanical and binding properties of geopolymer. Utilization of geopolymer as an alternative of OPC can not only reduce greenhouse gas emissions but also help address the problem of large quantities of industrial wastes which may have a detrimental effect on the environment in terms of air, water and/or ground pollution. Although much experimental work has been conducted to evaluate the mechanical properties of geopolymer, very little is known at nano-scale about the atomic structure of geopolymer and its effect of the behavior of geopolymer. In this research, molecular dynamics simulations of geopolymer will be performed in order to better understand the main factors that control the properties of geopolymer from an atomic scale and how they can be controlled during the manufacturing process to achieve superior properties.