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Pro118-4

Molecular Dynamics Based Mechanical Characterization of Cement Constituents at Elevated Temperatures



Author(s): Harsha Praneeth and Tezeswi Tadepalli
Paper category: Proceedings
Book title: Proceedings of the 71st RILEM Annual Week & ICACMS 2017,Chennai,India, 3rd -8th September 2017
Editor(s): Manu Santhanam
Ravindra Gettu
Radhakrishna G. Pillai
Sunitha K. Nayar
ISBN: 978-2-35158-196-4
ISBN: 978-2-35158-190-2 (Set)
e-ISBN: 978-2-35158-191-9:
Publisher: Published by RILEM Publications S.A.R.L.
Publication year: 2017
Pages: 354-361
Total Pages: 8
Language : English


Abstract: Concrete is one of the most complex composite materials and is highly heterogeneous at nano
and micro scale. When exposed to fire, concrete starts to crack and disintegrate. Cement acts
as a binding material in concrete and its mineral composition makes the response to extreme
heat highly complex. Determining micro scale thermo-mechanical properties of individual
cement constituents is not feasible and pure hydration products cannot be synthesized or
isolated at meso-scales required for thermal or mechanical testing. These minerals can be
characterized using molecular dynamics. The mechanical properties of major cement
constituents -C3S, C2S, C3A, C4AF at temperatures varying from 27C (300 K) to 900C (1200
K) are derived from appropriate force fields. Preliminary studies determine suitable force
fields, which correctly predict published thermo-mechanical properties such as melting
temperature and coefficient of thermal expansion. Variation of mechanical properties with size
of unit cell enables optimization of domain size for further studies.


Online publication : 2017
Publication type : full_text
Public price (Euros) : 0.00


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