MODELLING OF GUEST-ION INCORPORATION IN THE PRINCIPAL PHASES OF ANHYDROUS CEMENTS


NANOCEM (www.nanocem.org) is an interdisciplinary network that comprises 37
academic and industrial partners with an interest in fundamental research on
cement-based materials. The activities of NANOCEM are primarily financed by
the 14 industrial partners and include fundings for a number of Ph.D. stipends
and Post Docs within cement chemistry and engineering.

Within this network, a one-year Post Doc position is available from the Fall
2008 with a research project on the application of advanced atomistic model-
ling tools in the study of guest-ions in anhydrous Portland cement. The project
will be led by Dr. Jrgen Skibsted, iNANO, University of Aarhus, Denmark and
Dr. Andr Nonat, CNRS  Universit de Bourgogne, France and the candidate will
be hosted either in Aarhus or in Dijon.

The aim of the project is to apply advanced atomistic modelling tools in the
study of guest-ion incorporation in the principal phases of anhydrous Port-
land cements (alite  Ca3SiO5, belite  Ca2SiO4, and the aluminate phase  
Ca3Al2O6). The tools include Density Functional Theory (DFT) calculations and
Quantum Mechanics / Molecular Mechanics (QM/MM) approaches which allow structural
optimization of static structures. The first goal is to deduce the siting of
foreign ions (e.g., Al3+, Mg2+, B3+, S6+, P5+, F-) in the silicate and aluminate
phases and any preferential site occupancies. A second objective may be the
study of coupled substitution mechanisms, e.g. replacement of 3 Si4+ by 2 Al3+
and 1 S6+ in the alite and belite phases, and the associated presence/absence
of guest-ion clusters in the silicate structures.

We are seeking a qualified candidate with a PhD degree which has a strong
background in theoretical chemistry or the application of advanced atomistic
modelling tools. Documented skills within the use of DFT and/or QM/MM program
packages are required. The project will be conducted in an interdisciplinary
environment where the candidate will interact with theoretical chemists/physicists
and inorganic structural chemists at Aarhus University, Universit de Bourgogne
and a few other academic institutions associated with the NANOCEM network.

If you are interested in the position or in further information about the project,
please contact Jrgen Skibsted (Department of Chemistry, University of Aarhus,
DK-8000C Denmark, phone: +45 8942 3900, jskib ~~ chem.au.dk) or Andr Nonat
(Institut Carnot de Bourgogne, CNRS  Universit de Bourgogne,F-21078 Dijon Cedex,
France, phone: +33 380396166, Andre.Nonat ~~ u-bourgogne.fr).