(649j) The Effect of Select Organic Compounds on Hydration of Portland Cement: Experimental and Molecular Dynamics Study
- Conference: AIChE Annual Meeting
- Year: 2016
- Proceeding: 2016 AIChE Annual Meeting
- Group: Computational Molecular Science and Engineering Forum
Thursday, November 17, 2016 - 10:45am-11:00am
To understand the effect of organic compounds on hydration of cement, a combined experimental and computational approach was used. This study summarizes ongoing simulations and experiments using three compounds: butyl glycolate, 2-butyoxyethyl acetate, and hexylene glycol. Molecular dynamics simulations were performed to simulate the interactions of the test compounds with the (001) surface of the portlandite crystal (calcium hydroxide) and (040) surface of the tricalcium silicate crystal (the most abundant species in ordinary portland cement). In addition, further molecular dynamics simulations were performed to investigate the interactions of the test compounds with simulated pore solution. To measure the adsorption isotherm of chelating agents - calcium glycolate and calcium acetate - experiments were performed by equilibrating aqueous solutions of the agents in the presence of various amounts of solid phase calcium hydroxide. In addition, isothermal calorimetry, gas chromatography and surface tension experiments were also used to elucidate the process and support the computational work.