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Computer Simulation for Nanotechnologists

A small leak will sink a great ship.

Molecular structures and dynamics are typically interesting on the nanometer scale. This is exactly the range, which nanotechnology occupies to enter new markets for industrial, medical and research enterprises since a few years.

90 soap molecules in solution aggregate spherically: diameter 3.5 nm Computer simulation performing classical molecular dynamics is able to examine problems on that scale exactly. The more powerful computer systems become, the bigger the possible range of molecular dynamics simulation will be in spatial and temporal dimensions.

Our experience in research with molecular dynamics of biological systems (see publications) allows us to expand our know-how towards nanotechnology.

Applications for issues in

  • life sciences,
  • pharmacology (e.g. container-particles),
  • medicine/ecology (biological interactions),
  • micro electronics (thermal conduction, sensors),
  • material science (material and surface properties),
are possible, for example
  • spread or adhesion properties of smallest particles, like pigments or coatings,
  • flexibility of structural elements (e.g. built of nanotubes),
  • permission properties of biological membranes (cell surfaces),
  • bearing of nano structures in solvents,
  • temperature dependencies.
We advise you on the choice of proper tailorings of scale and on the application of simulation technology with our expertise. In classical molecular dynamics some technical limitations always existed - which can be circumvented partly by simplified e.g. mesoscopic models to expand in bigger scales. We keep contacts to research groups and may involve additional experts of our network for bigger projects.

Nano Particles

are particles measuring less than 100 nanometers (nm) - at least in one dimension. One nanometer is one part in a billion of one meter (10-9 m) or a millionth of a millimeter.

Already existing applications of nano particles are for example

  • sealing of surfaces
  • cleaning and finish
  • fire protection
  • active antibacterial components
Nano particles are partly as small as particulate matter, such they could be deeply inhaled inside human lungs if they would be applied without precaution or unthoughtful. Therefore they are an issue in operational safety from production to application and in environmental safety.

Opportunities and threats of nanotechnology are discussed in a bigger context of risk management. A basic statement to the topic can be found at Swiss Re as PDF to download, 1.1MB.

We are discussing issues with other experts of risk assessment already. The need for fundamental risk models is proven, the scientific knowledge base of experiments is still weak. At all circumstances it shall be avoided that unexpected long-tail claims of applications of nanoparticles occur.

We are happy if we can have a preventive share in human health and in a sound environment.

If it happens in industry, research and development that you encounter complex physical-chemical problems in nanotechnology, it may be possible our xirrus simulation service can bring you further. Just contact us for further information without obligation.

Dr. Lukas Schuler
xirrus GmbH

Dr. Lukas Schuler is scientist and owner of a didactic certificate of ETH Zürich. He simulated various lipid aggregates on a molecular level and significantly improved the available molecular model.

Replication allowed only with written agreement with xirrus
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