A C-S-H atomic-scale computational toolkit: application to service life modeling

Title: A C-S-H atomic-scale computational toolkit: application to service life modeling
Author(s): K.A. Snyder, R.D. Mountain, A. Faraone
Paper category : conference
Book title: 2nd International RILEM Symposium on Advances in Concrete through Science and Engineering
Editor(s): J. Marchand, B. Bissonnette, R. Gagné, M. Jolin and F. Paradis
Print-ISBN: 2-35158-003-6
e-ISBN: 2351580028
Publisher: RILEM Publications SARL
Publication year: 2006
Nb references: 29
Language: English

Abstract: A computational toolkit is being developed for studying materials relevant to portland cement hydration. The toolkit will eventually include both a materials database and a collection of computational tools for constructing atomic-scale models, of both amorphous and crystalline materials, for use in molecular dynamics calculations. The materials database will include both structural information and bulk thermodynamic properties. The structural models for crystalline materials are based on published data from diffraction studies, and the atomic models for amorphous materials are to be validated by comparing the scattering function calculated using molecular dynamics to the scattering function calculated from incoherent neutron scattering. Initially, this conceptual approach will be demonstrated using crystalline materials.
The ultimate purpose of the toolkit is to facilitate the development of computational tools for concrete performance prediction. The macroscopic thermodynamic data will be applicable to existing macroscopic continuum service life prediction models and may facilitate predictions of behavior over very long times. The atomic-scale data will facilitate studying the atomic-scale phenomena that influence macroscopic behaviour. These phenomena include surface complexation and constrained transport through very small pores, and they are discussed in relation to service life modeling.

Online publication: 2006-08-02
Publication type : full_text
Public price (Euros): 0.00
doi: 10.1617/2351580028.114