Molecular Systems Engineering

Interdisciplinary research at the boundary of molecular modelling, thermodynamics and process systems engineering


Department of     
Chemical Engineering

Centre for Process
Systems Engineering

In June 2007, we launched a £4.3M research programme in Molecular Systems Engineering at Imperial College London funded by the EPSRC and industrial partners to tackle process and product design problems where molecular level information plays a pivotal role. Our activity involves the intelligent molecular design of materials for engineering applications. The research combines a fundamental physical understanding, mathematical models and numerical methods into new techniques and tools for the design of better products and processes. The emphasis is on integration of models across different scales so that molecular-level models can be used at the larger scale of products and processes.



Model-based process and molecular engineering

  • Molecules as part of process design bringing together:  
    • global view of design problem 
    • predictive molecular models
  • Systems techniques for molecular problems bringing together: 
    • fundamental understanding of molecular systems 

    • expertise in algorithms for large-scale problems
  • From molecular modelling to engineering practice bringing together:
    • state-of-the-art molecular and process modelling tools 
    • reliable solution techniques and software

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