NANOSCALE SIMULATIONS OF CEMENT FORMATION AND STRUCTURAL EVOLUTION: A NEW KINETIC APPROACH

Author(s): Enrico Masoero , Igor Shvab
Paper category: Proceedings
Book title: proceedings of the International RILEM Conference on Materials, Systems and Structures in Civil Engineering Conference segment on Service Life of Cement-Based Materials and Structures
Editor(s): Miguel Azenha, Ivan Gabrijel, Dirk Schlicke, Terje Kanstad and Ole Mejlhede Jensen
ISBN:978-2-35158-170-4
e-ISBN: 978-2-35158-173-5
Publisher: RILEM Publications SARL
Publication year: 2016
Pages: 38-45
Total Pages: 7
Language : English

Abstract: The formation and degradation of cementitious materials are largely controlled by the
nanostructural evolution of hydration products. Modelling such evolution across multiple
length and time scales is a great challenge. Here we present a new kinetic approach to
simulate the nucleation, dissolution, and aggregation of cement hydrates nanoparticles. The
approach is based on a Kinetic Monte Carlo algorithm in which the rates of the transitions are
obtained via a new coarse-graining procedure. The rates account for free energy changes due
to both mechanical interactions and chemical reactions. The methodology is able to address
the long timescale of cement formation and captures various possible mechanisms of
nucleation and growth of the hydrates. By coupling chemistry, mechanics, and long
timescales, this work is a first step towards simulating cement hydration and degradation.

Online publication : 2016
Publication type : full_text
Public price (Euros) : 0.00