Physics of cement materials

The Theory and Computation group research in the field of physics of cement materials has the aim of developing a fundamental understanding of water transport thereby producing improved cement binders and concrete materials with improved longevity, thereby reducing global CO2 emissions.

Concrete is the most widely used construction material on Earth and, whilst an inherently low CO2 emission material per tonne, huge annual production volumes means that concrete production is responsible for 5-8% of global CO2 emissions. Most emissions come from the production of the cement binder. Critical to improving cement materials is the understanding of water transport in cement. We are exploiting both molecular dynamics and Monte Carlo computer simulation techniques to model the transport of water on the nanoscale in cement-like materials. This forms part of two funded projects, one a European project with numerous academic and industrial collaborators. The computer modelling is designed to generate NMR relaxation rate data for comparison with experiments performed in Surrey laboratories.

Here are details of our current research project:

Water transport in cements: A bottom-up approach


Start date: 1 October 2010
End date: 30 September 2014


Concrete is an inherently low energy input material (600-800 MJ/tonne) comparable to wood (500 MJ/tonne). However, the enormous quantities used worldwide mean that it accounts for at least 5% of global CO2 production with demand for cement set to double / treble by 2050.

Water movement in concrete is a key factor influencing the long term performance and degradation of infrastructure by both physical and chemical means. Moreover, water is a key constituent of cement, the primary binder phase of concrete.  However, remarkably, there is as yet no clear understanding of pore-water interactions in cements. Equally there is no good predictor of water transport in concrete. To gain this understanding will be to achieve a critical step towards predicting the long-term performance of concrete and the design of new cement with lower cement CO2 emissions.

Project Description

Recent advances in nuclear magnetic resonance (NMR) relaxometry have opened an entirely new window to our understanding of pore water interactions and dynamics in cements at the nanoscale with identification of dynamics on timescales of 1 ns, 10 s and 5 ms. Equally, there have been impressive advances in numerical modelling of cement microstructure based on advances in other spectroscopies and microscopies. Coupling the two creates new opportunity to understand, and hence create predictive capability for water transport in cements from the atomic scale upwards.


A molecular dynamics simulation has been set up to model the two-dimensional cement pore. We have determined the NMR relaxation times from the simulations and we are seeking to discover how the relaxation times dependent on pore dimensions.  We plan to determine the diffusion coefficient of water which is surface bound and in bulk cash for the purpose of upscaling.  A parallel computer simulation using the Monte Carlo technique is also under development.


It is too early in the project for significant output but some preliminary results and progress has been reported to European collaborators


Dr Alex Routh (Chemical Engineering and Biotechnology, Cambridge)
Dr Mike Johns (Chemical Engineering and Biotechnology, Cambridge)


Find us

Theory and Computation Group
Advanced Technology Institute
University of Surrey