Mathematical Challenges of Molecular Dynamics: A Chemo-Mathematical Forum

Project: Research council

Project Details


In order for the mathematics community in the UK to work towards a broad and productive partnership with science and engineering at the molecular scale, establishing an interdisciplinary Molecular Dynamics (MD) network will be an important step. The network will- focus and connect emerging mathematical research in the UK,- allow mathematicians to learn about the challenges of real-world MD simulations in the applied sciences,- and expose users of MD to state-of-the-art mathematical techniques.We are interested in covering all mathematics-related aspects of MD in this network, which we envision as a nucleation point for a long-term two-way interaction between scientists and mathematicians. The vision is that mathematical contributions potentially lead to more robust and efficient techniques in MD simulations, while the input from the Sciences serves as a paradigm for complex systems and may stimulate the development of new mathematical tools dealing with complexity. In fluid dynamics, the interaction between experimentalists and mathematicians has revolutionised the field in the last century. We believe that such interaction will be equally fruitful in MD, which will be a dominant technology in this century.
Effective start/end date1/04/0830/09/11


  • Engineering and Physical Sciences Research Council

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  • Research Output

    Kinetic relations for a lattice model of phase transitions

    Schwetlick, H. & Zimmer, J., 1 Nov 2012, In : Archive for Rational Mechanics and Analysis. 206, 2, p. 707-724 18 p.

    Research output: Contribution to journalArticle

    Open Access
  • 5 Citations (Scopus)
    142 Downloads (Pure)

    On selection criteria for problems with moving inhomogeneities

    Herrmann, M., Schwetlick, H. & Zimmer, J., 1 Jan 2012, In : Continuum Mechanics and Thermodynamics. 24, 1, p. 21-36 16 p.

    Research output: Contribution to journalArticle

  • 2 Citations (Scopus)
    148 Downloads (Pure)
    Open Access
  • 3 Citations (Scopus)
    124 Downloads (Pure)