From 50152589eae2d6f6a1c58812575ff7271c222826 Mon Sep 17 00:00:00 2001 From: BS Date: Fri, 9 Feb 2024 11:31:03 +0100 Subject: [PATCH 1/3] Add adas_lithium.hxx and relevant json files. --- include/adas_lithium.hxx | 121 + json_database/acd96_li.json | 1416 ++++++++++++ json_database/ccd89_li.json | 4131 +++++++++++++++++++++++++++++++++++ json_database/ecd89_li.json | 4131 +++++++++++++++++++++++++++++++++++ json_database/ecd96_li.json | 1416 ++++++++++++ json_database/plt96_li.json | 1416 ++++++++++++ json_database/prb96_li.json | 1416 ++++++++++++ json_database/prc89_li.json | 4131 +++++++++++++++++++++++++++++++++++ json_database/scd96_li.json | 1416 ++++++++++++ 9 files changed, 19594 insertions(+) create mode 100644 include/adas_lithium.hxx create mode 100644 json_database/acd96_li.json create mode 100644 json_database/ccd89_li.json create mode 100644 json_database/ecd89_li.json create mode 100644 json_database/ecd96_li.json create mode 100644 json_database/plt96_li.json create mode 100644 json_database/prb96_li.json create mode 100644 json_database/prc89_li.json create mode 100644 json_database/scd96_li.json diff --git a/include/adas_lithium.hxx b/include/adas_lithium.hxx new file mode 100644 index 00000000..20cc6f34 --- /dev/null +++ b/include/adas_lithium.hxx @@ -0,0 +1,121 @@ +#pragma once +#ifndef ADAS_LITHIUM_H +#define ADAS_LITHIUM_H + +#include "adas_reaction.hxx" + +#include +#include + +/// Ionisation energies in eV +/// from https://www.webelements.com/lithium/atoms.html +/// Conversion 1 kJ mol‑1 = 1.0364e-2 eV +/// These are added (removed) from the electron energy during recombination (ionisation) +constexpr std::array lithium_ionisation_energy{ + 5.39, 75.64, 122.45}; + +/// The name of the species. This initializer list can be passed to a string +/// constructor, or used to index into an Options tree. +/// +/// li, li+, li+2, ... +/// +/// Special cases for level=0, 1 and 3 +/// +/// @tparam level The ionisation level: 0 is neutral, 3 is fully stripped. +template +constexpr std::initializer_list lithium_species_name{'l', 'i', '+', '0' + level}; + +template <> +constexpr std::initializer_list lithium_species_name<3>{'l', 'i', '+', '3'}; + +template <> +constexpr std::initializer_list lithium_species_name<1>{'l', 'i', '+'}; + +template <> +constexpr std::initializer_list lithium_species_name<0>{'l', 'i'}; + +/// ADAS effective ionisation (ADF11) +/// +/// @tparam level The ionisation level of the ion on the left of the reaction +template +struct ADASLithiumIonisation : public OpenADAS { + ADASLithiumIonisation(std::string, Options& alloptions, Solver*) + : OpenADAS(alloptions["units"], "scd96_li.json", "plt96_li.json", level, + -lithium_ionisation_energy[level]) {} + + void transform(Options& state) override { + calculate_rates( + state["species"]["e"], // Electrons + state["species"][lithium_species_name], // From this ionisation state + state["species"][lithium_species_name] // To this state + ); + } +}; + +///////////////////////////////////////////////// + +/// ADAS effective recombination coefficients (ADF11) +/// +/// @tparam level The ionisation level of the ion on the right of the reaction +template +struct ADASLithiumRecombination : public OpenADAS { + /// @param alloptions The top-level options. Only uses the ["units"] subsection. + ADASLithiumRecombination(std::string, Options& alloptions, Solver*) + : OpenADAS(alloptions["units"], "acd96_li.json", "prb96_li.json", level, + lithium_ionisation_energy[level]) {} + + void transform(Options& state) override { + calculate_rates( + state["species"]["e"], // Electrons + state["species"][lithium_species_name], // From this ionisation state + state["species"][lithium_species_name] // To this state + ); + } +}; + +/// @tparam level The ionisation level of the ion on the right of the reaction +/// @tparam Hisotope The hydrogen isotope ('h', 'd' or 't') +template +struct ADASLithiumCX : public OpenADASChargeExchange { + /// @param alloptions The top-level options. Only uses the ["units"] subsection. + ADASLithiumCX(std::string, Options& alloptions, Solver*) + : OpenADASChargeExchange(alloptions["units"], "ccd89_li.json", level) {} + + void transform(Options& state) override { + Options& species = state["species"]; + calculate_rates( + species["e"], // Electrons + species[lithium_species_name], // From this ionisation state + species[{Hisotope}], // and this neutral hydrogen atom + species[lithium_species_name], // To this state + species[{Hisotope, '+'}] // and this hydrogen ion + ); + } +}; + +namespace { +// Ionisation by electron-impact +RegisterComponent> register_ionisation_li0("li + e -> li+ + 2e"); +RegisterComponent> register_ionisation_li1("li+ + e -> li+2 + 2e"); +RegisterComponent> register_ionisation_li2("li+2 + e -> li+3 + 2e"); + +// Recombination +RegisterComponent> register_recombination_li0("li+ + e -> li"); +RegisterComponent> register_recombination_li1("li+2 + e -> li+"); +RegisterComponent> register_recombination_li2("li+3 + e -> li+2"); + +// Charge exchange +RegisterComponent> register_cx_li0h("li+ + h -> li + h+"); +RegisterComponent> register_cx_li1h("li+2 + h -> li+ + h+"); +RegisterComponent> register_cx_li2h("li+3 + h -> li+2 + h+"); + +RegisterComponent> register_cx_li0d("li+ + d -> li + d+"); +RegisterComponent> register_cx_li1d("li+2 + d -> li+ + d+"); +RegisterComponent> register_cx_li2d("li+3 + d -> li+2 + d+"); + +RegisterComponent> register_cx_li0t("li+ + t -> li + t+"); +RegisterComponent> register_cx_li1t("li+2 + t -> li+ + t+"); +RegisterComponent> register_cx_li2t("li+3 + t -> li+2 + t+"); +} // namespace + +#endif // ADAS_LITHIUM_H diff --git a/json_database/acd96_li.json b/json_database/acd96_li.json new file mode 100644 index 00000000..0dbecb43 --- /dev/null +++ b/json_database/acd96_li.json @@ -0,0 +1,1416 @@ +{ + "charge": 3, + "class": "acd", + "element": "li", + "help": "JSON file corresponding to an OpenADAS data file\nCreated by 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"/home/bs/OpenADAS_to_JSON/json_database/adas_data/scd96_li.dat", + "number_of_charge_states": 3, + "numpy_ndarrays": [ + "log_density", + "log_temperature", + "log_coeff" + ] +} \ No newline at end of file From bc77543f569cbc538e5772bf2ac337d22c6093d6 Mon Sep 17 00:00:00 2001 From: BS Date: Fri, 9 Feb 2024 11:34:29 +0100 Subject: [PATCH 2/3] Update hermes-3.cxx to find adas_lithium.hxx --- hermes-3.cxx | 1 + 1 file changed, 1 insertion(+) diff --git a/hermes-3.cxx b/hermes-3.cxx index 31706678..19b6474d 100644 --- a/hermes-3.cxx +++ b/hermes-3.cxx @@ -25,6 +25,7 @@ #include "include/adas_carbon.hxx" #include "include/adas_neon.hxx" +#include "include/adas_lithium.hxx" #include "include/amjuel_helium.hxx" #include "include/amjuel_hyd_ionisation.hxx" #include "include/amjuel_hyd_recombination.hxx" From b7902f634f0f60d01187a21de39302c25aea8310 Mon Sep 17 00:00:00 2001 From: Ben Dudson Date: Fri, 9 Feb 2024 10:22:04 -0800 Subject: [PATCH 3/3] Lithium: Add table of reactions to manual Lists lithium ionisation, recombination and charge exchange. --- docs/sphinx/components.rst | 51 ++++++++++++++++++++++++++++++++++++++ 1 file changed, 51 insertions(+) diff --git a/docs/sphinx/components.rst b/docs/sphinx/components.rst index f534c258..7051575d 100644 --- a/docs/sphinx/components.rst +++ b/docs/sphinx/components.rst @@ -1655,6 +1655,57 @@ and `AmjuelHeRecombination10` classes: .. doxygenstruct:: AmjuelHeRecombination10 :members: +Lithium +~~~~~~~ + +These rates are taken from ADAS ('96 and '89) + ++-----------------------+---------------------------------------+ +| Reaction | Description | ++=======================+=======================================+ +| li + e -> li+ + 2e | Lithium ionisation | ++-----------------------+---------------------------------------+ +| li+ + e -> li+2 + 2e | | ++-----------------------+---------------------------------------+ +| li+2 + e -> li+3 + 2e | | ++-----------------------+---------------------------------------+ +| li+ + e -> li | Lithium recombination | ++-----------------------+---------------------------------------+ +| li+2 + e -> li+ | | ++-----------------------+---------------------------------------+ +| li+3 + e -> li+2 | | ++-----------------------+---------------------------------------+ +| li+ + h -> li + h+ | Charge exchange with hydrogen | ++-----------------------+---------------------------------------+ +| li+2 + h -> li+ + h+ | | ++-----------------------+---------------------------------------+ +| li+3 + h -> li+2 + h+ | | ++-----------------------+---------------------------------------+ +| li+ + d -> li + d+ | Charge exchange with deuterium | ++-----------------------+---------------------------------------+ +| li+2 + d -> li+ + d+ | | ++-----------------------+---------------------------------------+ +| li+3 + d -> li+2 + d+ | | ++-----------------------+---------------------------------------+ +| li+ + t -> li + t+ | Charge exchange with tritium | ++-----------------------+---------------------------------------+ +| li+2 + t -> li+ + t+ | | ++-----------------------+---------------------------------------+ +| li+3 + t -> li+2 + t+ | | ++-----------------------+---------------------------------------+ + +The implementation of these rates is in `ADASLithiumIonisation`, +`ADASLithiumRecombination` and `ADASLithiumCX` template classes: + +.. doxygenstruct:: ADASLithiumIonisation + :members: + +.. doxygenstruct:: ADASLithiumRecombination + :members: + +.. doxygenstruct:: ADASLithiumCX + :members: + Neon ~~~~