Theme A: Modelling

Theme A comprises 5 projects that systematically build a theoretical understanding of water dynamics in cements and concretes at a hierarchy of length scales starting from atomistic (molecular dynamics, MD) simulations of water within the layered structure of C-S-H (nanometres) through to finite element models based on analytic differential equations in concrete (metres). Two of the projects look particularly at the problems of adsorption /desorption and hysteresis, important as most concrete is subject to variable humidity conditions (rain, sun, etc)

Projects in theme A

Project 1:

Molecular dynamics modelling of MR relaxation parameters

1ESR; Host: Surrey, Industrial Advisor: Lafarge

Objectives: To test emergent understanding of water dynamics in cement at the atomic level against theoretical predictions based on molecular dynamic simulations.

Project 2:

Lattice Boltzmann modelling of C-S-H gel pore-water interactions

1ESR; Host: Cambridge, Industrial Advisor: Lafarge

Objectives. To build a coupled solid / liquid phase Lattice Boltzmann (LB) model of small gel regions of C‑S-H and validate against experimental visualisations of morphology.

Project 3:

FEM modelling of water dynamics in cement paste

1 ESR; Host: EPFL,  Industrial Advisors: Holcim & Simco

Objectives. To build a predictive and validated finite element model (FEM) of water dynamics in cement paste as an add-on to the structural code mic.

Project 4:

The role of µ-cracks in concrete on water transport

1 ESR; Host: Imperial, Industrial Advisors: Sika

Objectives: To understand how micro-cracks develop in concrete and to model the role of microcracks in different transport processes and in the acceleration of deterioration.

Project 5:

Modelling hysteresis in wetting / drying cycles of cement

1ESR; Host: LCPC, Industrial Advisor: Heidelberg & Elkem

Objectives: To model water absorption and desorption in a range of cements, cement analogues and concrete.