simetuc 1.0.1

simetuc: Simulating Energy Transfer and Upconversion

Simulating Energy Transfer and Upconversion

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Installation

Python 3.5 is required. Installing Anaconda is recommended; it works with Windows (64/32 bits), Linux (64/32 bits) and Mac (64 bits).

After installing Anaconda execute the following command at the command prompt (cmd.exe for Windows, shell for Linux and Mac):

conda install -c pedvide simetuc

or

pip install simetuc

That will download and install all necessary files.

Features

• Command line interface program.

  • Run with: simetuc config_file.txt [options]

  • See all options below and with: simetuc -h

• The simulations are controlled by a configuration text file that the user can edit with the parameters adecuate to its system of study. It includes:

  • Information about the host lattice.

  • Energy states labels.

  • Absorption and excitation (including ESA).

  • Decay (including branching ratios).

  • Energy transfer.

  • Other setings for the power and concentration dependence or optimization.

• simetuc works with any sensitizer and activator ion kind.

  • The examples are given for the Yb-Tm system.

• All kinds of energy tranfer processes are supported:

  • Energy migration.

  • Upconversion (ETU).

  • Downconversion.

  • Cross-relaxation.

  • Cooperative processes.

  • Energy tranfer from sensitizers to activators

  • Back transfer from activators to sensitizers.

• See the example configuration file in the simetuc folder.

• Add decay experimental data as two column text data, separated by tabs or spaces.

• Different options:

  • Create the lattice.

  • Simulate the dynamics (rise and decay).

  • Optimize the energy transfer parameters.

    • Minimize the deviation between experiment and simulation.

  • Simulate the steady state.

  • Simulate the power dependence of each emission.

  • Simulate the concentration dependence of the dynamics or the steady state.

• All results can be plotted and saved in .hdf5 format.

• For all options –average uses standard average rate equations instead of microscopic ones.

Documentation

See the powerpoint presentation.

TODO

• [ ] Add pressure dependence option: Change the distances of the lattice and simulate dynamics or steady-state.

• [ ] Read experimental data in more formats.

• [x] Add cooperative sensitization (work in progress).

• [ ] Include pulse frequency for steady state simulations using a non cw laser

Bugs/Requests

Please use the GitHub issue tracker to submit bugs or request features.

Publications

This software has been described and used in these publications:

• Villanueva-Delgado, P.; Krämer, K. W. & Valiente, R. Simulating Energy Transfer and Upconversion in β-NaYF4: Yb3+, Tm3+

• Villanueva-Delgado, P.; Krämer, K. W.; Valiente, R.; de Jong, M. & Meijerink, A. Modeling Blue to UV Upconversion in β-NaYF4: Tm3+

If you use this sofware in a scientific publication, please cite the appropiate articles above.

Acknowledgements

The financial support of the EU FP7 ITN LUMINET (Grant agreement No. 316906) is gratefully acknowledged.

This work was started at the University of Cantabria under Prof. Rafael Valiente and continued at the University of Bern under PD Dr. Karl Krämer.

License

Copyright Pedro Villanueva Delgado, 2016.

Distributed under the terms of the MIT license, simetuc is free and open source software.