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Electrodes/constant potential tutorial (#4784)
Fixes #3955 Description of changes: - Write new tutorial on ICC/ELC/ELC-IC
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# | ||
# Copyright (C) 2020-2022 The ESPResSo project | ||
# | ||
# This file is part of ESPResSo. | ||
# | ||
# ESPResSo is free software: you can redistribute it and/or modify | ||
# it under the terms of the GNU General Public License as published by | ||
# the Free Software Foundation, either version 3 of the License, or | ||
# (at your option) any later version. | ||
# | ||
# ESPResSo is distributed in the hope that it will be useful, | ||
# but WITHOUT ANY WARRANTY; without even the implied warranty of | ||
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the | ||
# GNU General Public License for more details. | ||
# | ||
# You should have received a copy of the GNU General Public License | ||
# along with this program. If not, see <http://www.gnu.org/licenses/>. | ||
# | ||
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configure_tutorial_target(TARGET tutorial_electrodes DEPENDS | ||
electrodes_part1.ipynb electrodes_part2.ipynb) | ||
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nb_export(TARGET tutorial_electrodes SUFFIX "1" FILE "electrodes_part1.ipynb" | ||
HTML_RUN) | ||
nb_export(TARGET tutorial_electrodes SUFFIX "2" FILE "electrodes_part2.ipynb" | ||
HTML_RUN) |
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# Simulations of electrodes in ESPResSO | ||
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## Physics learning goals | ||
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### Part 1 | ||
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* Give a short recap about image charges, dielectric media, ... | ||
* Nano-confinement can exhibit a broad variety of interesting effects that can | ||
be studied with computer simulations! | ||
* Electrostatics in nano-confinement: concept of a Green's function | ||
* Discrete image charges: ICC\* | ||
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### Part 2 | ||
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* Nano-confined charged liquids as super-capacitors | ||
* Advanced Poisson-Boltzmann theory: Gouy-Chapman, Graham equation | ||
* Limits of PB: finite ion size, correlations, ... | ||
* Coarse-grained view: Surface charge density via ELC-IC | ||
* How to apply a potential difference in the simulation. | ||
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After the tutorial, students should be able to: | ||
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* Explain how ESPResSo implements 2D periodic electrostatics. | ||
* What are the limitations of the mean-field PB description. | ||
* How to evaluate the differential capacitance from simulations. | ||
* The basic idea of super-ionic states. | ||
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## ESPResSo learning goals | ||
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* Setting up ELC, ICC and ELC-IC simulations | ||
* Why is choosing the ELC-gap a crucial parameter? | ||
* Setting up observables and accumulators for the density profiles. |
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