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Electrodes/constant potential tutorial (#4784)
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Fixes #3955

Description of changes:
- Write new tutorial on ICC/ELC/ELC-IC
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kodiakhq[bot] authored Oct 2, 2023
2 parents 52efe9d + 58f088e commit a931825
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1 change: 1 addition & 0 deletions doc/tutorials/CMakeLists.txt
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Expand Up @@ -114,6 +114,7 @@ add_subdirectory(visualization)
add_subdirectory(ferrofluid)
add_subdirectory(constant_pH)
add_subdirectory(widom_insertion)
add_subdirectory(electrodes)

configure_file(Readme.md ${CMAKE_CURRENT_BINARY_DIR} COPYONLY)
configure_file(convert.py ${CMAKE_CURRENT_BINARY_DIR})
26 changes: 26 additions & 0 deletions doc/tutorials/electrodes/CMakeLists.txt
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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/>.
#

configure_tutorial_target(TARGET tutorial_electrodes DEPENDS
electrodes_part1.ipynb electrodes_part2.ipynb)

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)
32 changes: 32 additions & 0 deletions doc/tutorials/electrodes/NotesForTutor.md
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# Simulations of electrodes in ESPResSO

## Physics learning goals

### Part 1

* 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\*

### Part 2

* 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.

After the tutorial, students should be able to:

* 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.

## ESPResSo learning goals

* 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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