xirrus references - simulation

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xirrus simulation

xirrus simulation stands for insight and gaining knowledge that is hard to achieve in other ways. Complex interrelations, numerous and intricate scenarios, demanding analyses? Let our computers run and have competent information given to you, instead of racking your own brains.

xirrus simulates the binding of compounds for polymerization at liposome-membrane

for ETH Zurich, Swiss Federal School of Technology, Zurich

For the research on the polymerization of different compounds a) of potential applications in organic electronics with spectroscopic measurements, the distribution of the educt and early intermediates was a key question, since the binding at the substrate b) was considered as probable.

Excerpt of H² NMR Spectra

species 1	species 2

Although species 1 and 2 show differences in NMR measurements, the deduction from experiments of only species 1 binding at the substrate did not hold any longer after the simulation. Both species are within the substrate, species 1 binds to the substrate, species 2 stays mobile in situation b) and is diffusive as it is dissolved in state a). Our molecular dynamics simulations helped analyse deeper the situations than it has been possible by measurements only.

From this scientific cooperation with xirrus the following two publications appeared:

S. Luginbühl, L. Bertschi, M. Willeke, L. D. Schuler, P. Walde
How Anionic Vesicles Steer the Oligomerization of Enzymatically Oxidized p-Aminodiphenylamine (PADPA) toward a Polyaniline Emeraldine Salt (PANI-ES)-Type Product
Langmuir 32 (2016) 9765-9779 → Langmuir Link

K. Junker, G. Zandomeneghi, L. D. Schuler, R. Kissner, P. Walde
Enzymatic polymerization of pyrrole with Trametes versicolor laccase and dioxygen in the presence of vesicles formed from AOT (sodium bis-(2-ethylhexyl) sulfosuccinate) as templates
Synthetic Metals 200 (2015) 123-134 → Synthetic Metals Link

K. Junker, S. Luginbühl, M. Schüttel, L. Bertschi, R. Kissner, L. D. Schuler, B. Rakvin, P. Walde
Efficient Polymerization of the Aniline Dimer p-Aminodiphenylamine (PADPA) with Trametes Versicolor Laccase/O2 as Catalyst and Oxidant and AOT Vesicles as Templates
ACS Catalysis 4 (2014) 3421-3434 → ACS Catalysis Link

xirrus simulates combustion and smouldering of plastics and monitors the resultant gases

for the Swiss Federal Roads Office (FEDRO), Swiss Confederation

A comprehensive study examines smouldering and combusting of various plastics. The intermediates and products of incomplete combustion forming thereby are meticulously monitored and recorded — even more efficient and complete that a literature search or experimental measurements. The goal is to find a substance that occurs in all kinds of fires, which could serve as an early warning system in case of fires in favour of road tunnel safety.

Fine Nose for Gases
Technische Rundschau 2012.04.20 Research | Services p.121 → PDF download (0.15 MB, translated by xirrus)

Gas-Sensors Against Inferno
20minuten 2012.03.02 Wissen p.22 → PDF download (0.46 MB, translated by xirrus)

xirrus demonstrates strength of graphene

for Fraunhofer IPA, Stuttgart

One nano-sized flake of graphene has been tested by tensile strength simulations. The single molecule recalculated to material value is about 250 times stronger than steel. It bursts quickly into several pieces. Nanochemistry does not break as we might imagine it from macroscopic viewpoints. Therefore, didactically spoken, the executed physical modelling and visualisation is very valuable.
«The simulation was exactly matching for the scope.» Dr. Friedemann Tonner, physicist at Fraunhofer Institute of Production technology and Automation in Stuttgart.

Further projects under Non-Disclosure Agreements

for several companies in the materials and technology research field

Currently, we work on further projects regarding specialized surfactants, lipids, structural interfaces and protective coatings.

xirrus simulates Flarm

The collision avoidance device Flarm can enhance privat air traffic security, since it warns its pilot of potentially dangerous encounters by other planes.

xirrus GmbH has investigated under contract of Flarm Technologies GmbH different scenarios to secure reachable safety investments also in future developments.

Simulations for enhancements of the FLARM communication protocol
segelfliegen 3 (2008) 30-33 → PDF download (0.67 MB)

Our expertise from simulation and optimisation of Flarm we also have brought into an article provided to the "Forum für Wissen über Naturgefahren in der Schweiz" with the title:
Enhancing the efficacy of warning systems by computer simulation
WSL: Forum für Wissen (2007) 93-96 → PDF Download (0.15 MB)

More articles you may find in our publications list.

Research Projects

We are open to partnerships for innovative research and development for industries and research consortia, in order to complement the work with simulated insight.

xirrus was involved in the following research proposals:

H2020 partner for modelling of atomistic and molecular scale analysis on discontinuous fibre thermoplastic composites

SNF partner for modelling of production of pH- or temperature-sensitive nanoscale liposomal carriers for drug delivery of biopharmaceuticals

SNF partner for modelling of smart shells

FP7 partner for nanoscale modeling of drug-release, surface protection and cellular interaction of a medical implant

SNF project leader in computer simulations of release scenarios of GM plants in Switzerland

FP6 partner for information technology in multi-scale molecular modeling of polymer systems, nano-structured materials and nano-composites

xirrus simulation is interested in partnerships for further innovative projects. Just ask!

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