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

Research output: Contribution to conference › Paper

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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 - 26 Aug 2015
Event	35th Cement and Concrete Science Conference (CCSC35) - Scotland, Aberdeen, UK United Kingdom Duration: 26 Aug 2015 → 28 Aug 2015

Conference

Conference	35th Cement and Concrete Science Conference (CCSC35)
Country/Territory	UK United Kingdom
City	Aberdeen
Period	26/08/15 → 28/08/15

Keywords

Carbonation
Atomistic modelling
Dolomitic lime

Access to Document

[PESCE_et_al]Paper_35th_Cement_adn_Concrete_ScienceSubmitted manuscript, 197 KB

Experimentally Verfied Atomistic Modelling of Lime in Construction Materials
Ball, R. (PI) & Parker, S. (CoI)
Engineering and Physical Sciences Research Council
3/06/13 → 2/12/16
Project: Research council

High Performance Computing (HPC) Facility
Chapman, S. (Manager)
University of Bath
Facility/equipment: Facility

Cite this

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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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author = "Giovanni Pesce and Richard Ball and Robert Grant and Stephen Yeandel and Stephen Parker",

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note = "35th Cement and Concrete Science Conference (CCSC35) ; Conference date: 26-08-2015 Through 28-08-2015",

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TY - CONF

T1 - Atomistic modelling for the construction industry

AU - Pesce, Giovanni

AU - Ball, Richard

AU - Grant, Robert

AU - Yeandel, Stephen

AU - Parker, Stephen

PY - 2015/8/26

Y1 - 2015/8/26

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 - 26 August 2015 through 28 August 2015

ER -

Atomistic modelling for the construction industry

Abstract

Conference

Keywords

Access to Document

Fingerprint

Projects

Experimentally Verfied Atomistic Modelling of Lime in Construction Materials

Equipment

High Performance Computing (HPC) Facility

Cite this