Experimental Investigation for the Development and Validation of Atomistic Models in Construction

Giovanni Pesce, Richard Ball, Robert Grant, Stephen Yeandel, Stephen Parker, Marco Molinari

Research output: Contribution to conferencePaper

Abstract

Recent advances in computing power allow for increasingly accurate atomistic modelling in the study of complex chemical processes in a variety of applications. Atomistic modelling has the potential to elucidate the nature of minerals and mechanisms of reactions occurring in the manufacture and use of construction materials such as the decomposition of carbonates. The research described in this paper explores the application of atomistic modelling applied to the materials used in the construction industry by investigating the decomposition process of dolomite. The paper, in particular, describes the results of experimental investigations that are subsequently used to validate computational models. Studies undertaken using thermal gravimetric analysis, X-ray diffraction and Raman spectroscopy suggest that under specific conditions, dolomite (MgCa(CO3)2) decomposes through the formation of periclase (MgO) and calcite phases (CaCO3; first step) with the latter in turn decomposing to lime (CaO; second step) and carbon dioxide (CO2). Our modelling is in agreement with results from previous authors who describe the decomposition of dolomite through the formation of phase separated calcium and magnesium minerals. Consequently, computational efforts focus on pure phases of minerals and their reactions rather than complex mixed-phase models of dolomitic lime.
Original languageEnglish
Publication statusPublished - 10 Aug 2015
Event16th International Conference on Non-conventional Materials and Technologies (NOCMAT 2015) - Winnipeg, Canada
Duration: 10 Aug 201513 Aug 2015

Conference

Conference16th International Conference on Non-conventional Materials and Technologies (NOCMAT 2015)
CountryCanada
CityWinnipeg
Period10/08/1513/08/15

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    Pesce, G., Ball, R., Grant, R., Yeandel, S., Parker, S., & Molinari, M. (2015). Experimental Investigation for the Development and Validation of Atomistic Models in Construction. Paper presented at 16th International Conference on Non-conventional Materials and Technologies (NOCMAT 2015), Winnipeg, Canada.