Atomistic modelling for the construction industry

Giovanni Pesce; Richard Ball; Robert Grant; Stephen Yeandel; Stephen Parker

Atomistic modelling for the construction industry

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

Architecture and Built Environment Department

Research output: Contribution to conference › Paper › peer-review

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Abstract

Advances in computing power now make atomistic modelling a viable approach for the study of complex chemical processes in a number of applications including construction. We aim to apply these methods to processes such as the carbonation of lime mortars. The current research highlights the potential for studying construction materials using atomistic modelling. Computational models of different oxide structures simulating products of the thermal decomposition of dolomite support the view of some authors that suggest formation of phase separated calcium and magnesium minerals.

Original language	English
Publication status	Published - Aug 2015
Event	35th Cement and Concrete Science Conference (CCSC35) - Aberdeen Duration: 1 Aug 2015 → … http://https://www.abdn.ac.uk/events/cement-concrete-2015/

Conference

Conference	35th Cement and Concrete Science Conference (CCSC35)
Period	1/08/15 → …
Internet address	http://https://www.abdn.ac.uk/events/cement-concrete-2015/

Keywords

carbonation
atomistic modelling
dolomitic lime

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PESCE et al Paper 35th Cement adn Concrete ScienceFinal published version, 228 KB

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title = "Atomistic modelling for the construction industry",

abstract = "Advances in computing power now make atomistic modelling a viable approach for the study of complex chemical processes in a number of applications including construction. We aim to apply these methods to processes such as the carbonation of lime mortars. The current research highlights the potential for studying construction materials using atomistic modelling. Computational models of different oxide structures simulating products of the thermal decomposition of dolomite support the view of some authors that suggest formation of phase separated calcium and magnesium minerals.",

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T1 - Atomistic modelling for the construction industry

AU - Pesce, Giovanni

AU - Ball, Richard

AU - Grant, Robert

AU - Yeandel, Stephen

AU - Parker, Stephen

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N2 - Advances in computing power now make atomistic modelling a viable approach for the study of complex chemical processes in a number of applications including construction. We aim to apply these methods to processes such as the carbonation of lime mortars. The current research highlights the potential for studying construction materials using atomistic modelling. Computational models of different oxide structures simulating products of the thermal decomposition of dolomite support the view of some authors that suggest formation of phase separated calcium and magnesium minerals.

AB - Advances in computing power now make atomistic modelling a viable approach for the study of complex chemical processes in a number of applications including construction. We aim to apply these methods to processes such as the carbonation of lime mortars. The current research highlights the potential for studying construction materials using atomistic modelling. Computational models of different oxide structures simulating products of the thermal decomposition of dolomite support the view of some authors that suggest formation of phase separated calcium and magnesium minerals.

KW - carbonation

KW - atomistic modelling

KW - dolomitic lime

M3 - Paper

T2 - 35th Cement and Concrete Science Conference (CCSC35)

Y2 - 1 August 2015

ER -

Atomistic modelling for the construction industry

Abstract

Conference

Keywords

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