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Ab-initio modelling as a tool for understanding C-S-H gel



Title: Ab-initio modelling as a tool for understanding C-S-H gel
Author(s): Jorge S. Dolado, Igor Campillo, Yolanda R. de Miguel, Edurne Erkizia, Antonio Porro, Andrés Ayuela, Daniel Sánchez-Portal
Paper category : conference
Book title: NICOM 2: 2nd International Symposium on Nanotechnology in Construction
Editor(s): Y. de Miguel, A. Porro and P.J.M. Bartos
Print-ISBN: 2-912143-87-X
e-ISBN: 2912143888
Publisher: RILEM Publications SARL
Publication year: 2006
Pages: 67 - 72
Total Pages: 6
Nb references: 16
Language: English


Abstract: At the nanoscale (from amstrongs to nanometers), nature manifests itself in a discrete way, and its description usually requires an implicit atomistic assumption. It is therefore obvious that both molecular dynamics and ab-initio calculations have presented themselves as the most useful computational tools to describe such a scale. In this work, a general overview on the description of cementitious materials by means of ab-initio calculations will be provided. Especially, it will aim to stress the tremendous capability of these techniques to explain and predict a wide range of parameters and processes which are inaccessible otherwise. In particular, some interesting examples will be discussed, such as the inherent capacity of the ab-initio calculations to describe the condensation reactions that take place during the hydration process and provide crucial information with regards to the stability of the possible species.


Online publication: 2005-11-17
Publication type : full_text
Public price (Euros): 0.00