Multi-scale Modelling

Key Facts

13 Academics
5 PDRAs
42 PhD Students

Selected Funders

EPSRC
BBSRC
FB7
EU

Work with

Unilever
The National Nuclear Laboratory
Fujifilm
Procter & Gamble


Multi-scale modelling studies the behaviour of systems at different time and length scales, linking molecular properties to the properties of bulk materials.

This theme brings together a multidisciplinary team of researchers who use quantum mechanics, molecular dynamics, coarse-graining techniques and bulk-scale modelling to analyse a wide range of systems of both fundamental scientific importance and of practical relevance to the chemical industry. More >>

Research areas

  • Molecular and multi-scale modelling

    The smallest chemical systems that are being studied in our group are molecular systems using either density functional theory (DFT), quantum mechanics/molecular mechanics (QM/MM) or classic molecular simulation approaches. These studies give detailed insight into binding patterns, reaction mechanisms, confinement effects, interactions with surfaces, etc.

    Please contact one of the following academic staff for further details of current research activity: Carlos Avendano jimenez, Paola Carbone, Samuel De visser, Andrew Masters, Thomas Rodgers, Flor Siperstein, Mike Sutcliffe, Konstantinos Theodoropoulos.

  • Soft matter – theory and simulation

    Liquids, colloids, gels, foams, liquid crystals and polymers are all forms of soft matter. As well as their many industrial applications (paints, lubricants and shampoos to name just three), their science is fascinating. We study the structural and dynamical properties of these systems with a combination of computer simulation (molecular dynamics, Monte Carlo and coarse-grained methodologies) and mathematical theory.

    Please contact one of the following academic staff for further details of current research activity: Carlos Avendano jimenez, Paola Carbone, Paul Grassia, Andrew Masters, Thomas Rodgers, Flor Siperstein, Xue-feng Yuan.

  • Fluid flow simulation in porous media

    In reservoir engineering typically some fluids (CO2, gas or water) are injected in several injection wells with the goal to enhance oil production in other production wells. In order to simulate this process properly and to characterize geometrical structures, such as channels or barriers inside the reservoir, we developed novel numerical history matching approaches. We use inverse problem methods to integrate fluid analysis, wells production/injection data with the geological information.

    Please contact one of the following academic staff for further details of current research activity: Andrew Masters, Nima Shokri, Flor Siperstein, Rossmary Villegas.

  • Foam and soft matter dynamics

    Heterogeneous, macroscopic soft matter systems such as foams, emulsions and granular systems are amenable to simulation using many tools analogous to those used in molecular systems. Individual bubbles (in foams), droplets (in emulsions) or grains (in granular materials) play the role of 'molecules'. By understanding local interactions between these 'molecules' (e.g. forces between neighbouring bubbles in foam) a global picture can be developed of flow in a foam sample containing a multitude of bubbles.

    Please contact one of the following academic staff for further details of current research activity: Paul Grassia, Thomas Rodgers, Nima Shokri, Xue-feng Yuan.

Research degrees

We offer postgraduate research PhD, MPhil, MSc by Research, and EngD programmes. Read More >>

View the current funded studentships for PhD study within the School.

The School also has a number of funded scholarships linked to specific research projects.

▲ Up to the top