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Computational methods for investigation of biomimetic systems


Project description


Aquaporin is a Danish cleantech company dedicated to revolutionising water purification by means of industrial biotech techniques and thinking. Our goal is to develop the Aquaporin Inside™ technology capable of separating and purifying water from all other compounds. 

Aquaporin Inside™ technology were tested and proven by NASA to show superior rejection values to urea when compared to existing Forward Osmosis membranes. As a result our revolutionary water filtration technology won the prestigious European Inventor Award in 2014 and attracted over 100million Krona for further development.

Primary market focus includes industrial water treatment treatment of difficult wastewater streams and other niche segments where the Aquaporin Inside™ technology closes a technological gap in todays water treatment. Secondary market focus includes desalination of seawater and pressure retarded osmosis applications.


By using computational methods to simulate our biomimetic systems we can obtain a better picture of the dynamics on scales ranging from atomic bond vibrations to the fluid dynamics of a solution. Such results can be invaluable in evaluating a given system or prototype both in terms of saved time and of level of attained information which might even be impossible to obtain from real experiments.

Projects in this case are centralized around theoretical work using an array of different computational techniques. We strive to use state-of-the-art techniques and have experience within all the techniques used in these projects. Work will be carried out at the Aquaporin headquarters and potentially also at DTU Environmental Engineering. The projects are open for graduate students about to write their master thesis and opens up for working with the following topics:

  • Simulations of the electronic structure of molecules using quantum mechanical methods primarily in the form of Density Functional Theory (DFT) using frameworks such as Gaussian and GAMESS.
  • Simulations at the molecular scale using Molecular Dynamics (MD) using the Amber MD package. Such simulations can be used to obtain detailed information about the dynamics of the biomimetic systems.
  • Simulations of fluid dynamics using Computational Fluid Dynamics (CFD). These simulations are performed using the open source toolkit OpenFOAM and can provide invaluable insights into the optimization of Aquaporin products.

Learning Outcome

  • Understanding of industrial applications of experimental simulations
  • Application of computational models to resolve real life issues
  • Industrial experience 


Computational methods for investigation of biomimetic systems | Match My Thesis
Nov 14, 2015