Systems Modelling: from Atoms to Processes

Our research combines fundamental physical understanding with advanced numerical methods to design better products and processes. Key to this research are techniques for modelling at each appropriate scale, and for scale-bridging so that the properties of systems at different scales can be linked, optimised and controlled.

Amine adsorption in silica
Amine adsorption in silica

Capabilities

  • Molecular and mesoscale modelling and statistical thermodynamics
  • Microscale transport, adsorption and interfaces
  • Density functional theory, integral equations
  • Powder and particle flow
  • Macroscale process thermodynamics and simulation
  • Optimisation (steady-state, dynamic, real-time, stochastic, multi-objective)
  • High performance computing

Applications

  • Design and characterisation of nanoporous materials
  • Novel nanomaterials and processes for carbon capture
  • Thermodynamics and mesostructure of liquids, solids, interfaces and nanocomposites
  • Membrane technology
  • Process simulation
  • Optimisation of;
    • Continuous pharmaceutical manufacturing
    • Food and drink bioprocesses
    • Oil and gas drilling and production
    • Fuel cell systems
    • Household devices

Facilities

We have access to local high performance computers EDDIE and ARCHER2.

Academics

  • Prof Maria Grazia De Angelis: Polymeric membranes, 'green' separation technology, multiscale membrane modelling, hemodialysis 
  • Dr Martin Sweatman: statistical mechanics in chemical enginering, density functional theory, molecular simulation, SALR fluids, origin of life 
  • Professor Dimitrios Gerogorgis: Process engineering of pharmaceuticals, biochemicals, food and drink, oil and gas, high temperature materials 
  • Dr Santiago Romero-Vargas Castrillon: Interfacial and transport processes, membrane systems, water quality control 
  • Dr Giulio Santori: Low-carbon technologies for refrigeration, household devices, air capture of CO2, desalination 
  • Dr Sina Haeri: Particle laden flows, powder technology, additive manufacturing, particle-based simulations

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