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Surface reaction rate constant (#169)
* change species properties to std::map * add surface reaction rate constant * add parameters for user defined and surface rate constants * add cmath include * add flag for using math constants for windows * add surface rate config parser * correcting species assignment operator * correcting array index * correcting last array index --------- Co-authored-by: Kyle Shores <kyle.shores44@gmail.com>
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| Original file line number | Diff line number | Diff line change |
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| @@ -0,0 +1,94 @@ | ||
| // Copyright (C) 2023 National Center for Atmospheric Research, | ||
| // | ||
| // SPDX-License-Identifier: Apache-2.0 | ||
| #pragma once | ||
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| #define _USE_MATH_DEFINES | ||
| #include <math.h> | ||
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| #include <cmath> | ||
| #include <micm/process/rate_constant.hpp> | ||
| #include <micm/system/species.hpp> | ||
| #include <micm/util/constants.hpp> | ||
| #include <micm/util/property_keys.hpp> | ||
| #include <string> | ||
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| namespace micm | ||
| { | ||
| struct SurfaceRateConstantParameters | ||
| { | ||
| /// @brief Label for the reaction used to identify user-defined parameters | ||
| std::string label_; | ||
| /// @brief Gas-phase species reacting on surface | ||
| Species species_; | ||
| /// @brief Reaction probability (0-1) [unitless] | ||
| double reaction_probability_{ 1.0 }; | ||
| }; | ||
|
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| /// @brief A rate constant for surface reactions | ||
| class SurfaceRateConstant : public RateConstant | ||
| { | ||
| public: | ||
| SurfaceRateConstantParameters parameters_; | ||
| double diffusion_coefficient_; // [m2 s-1] | ||
| double mean_free_speed_factor_; // 8 * gas_constant / ( pi * molecular_weight ) [K-1] | ||
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| public: | ||
| /// @brief | ||
| /// @param name A name for this reaction | ||
| SurfaceRateConstant(const SurfaceRateConstantParameters& parameters); | ||
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| /// @brief Deep copy | ||
| std::unique_ptr<RateConstant> clone() const override; | ||
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| /// @brief Returns labels for the surface rate constant parameters: | ||
| /// aerosol effective radius [m] | ||
| /// aerosol number concentration [# m-3] | ||
| /// @return Rate constant labels | ||
| std::vector<std::string> CustomParameters() const override; | ||
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| /// @brief Returns the number of custom parameters | ||
| /// @return Number of custom parameters | ||
| std::size_t SizeCustomParameters() const override; | ||
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| /// @brief Calculate the rate constant | ||
| /// @param conditions The current environmental conditions of the chemical system | ||
| /// @param custom_parameters User-defined rate constant parameters | ||
| /// @return A rate constant based off of the conditions in the system | ||
| double calculate(const Conditions& conditions, std::vector<double>::const_iterator custom_parameters) const override; | ||
| }; | ||
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| inline SurfaceRateConstant::SurfaceRateConstant(const SurfaceRateConstantParameters& parameters) | ||
| : parameters_(parameters), | ||
| diffusion_coefficient_(parameters.species_.properties_.at(GAS_DIFFUSION_COEFFICIENT)), | ||
| mean_free_speed_factor_(8.0 * GAS_CONSTANT / (M_PI * parameters.species_.properties_.at(MOLECULAR_WEIGHT))) | ||
| { | ||
| } | ||
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| inline std::unique_ptr<RateConstant> SurfaceRateConstant::clone() const | ||
| { | ||
| return std::unique_ptr<RateConstant>{ new SurfaceRateConstant{ *this } }; | ||
| } | ||
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| inline double SurfaceRateConstant::calculate( | ||
| const Conditions& conditions, | ||
| std::vector<double>::const_iterator custom_parameters) const | ||
| { | ||
| const double mean_free_speed = std::sqrt(mean_free_speed_factor_ * conditions.temperature_); | ||
| const double radius = *(custom_parameters++); | ||
| const double number = *(custom_parameters); | ||
| return (double)4.0 * number * M_PI * radius * radius / | ||
| (radius / diffusion_coefficient_ + 4.0 / (mean_free_speed * parameters_.reaction_probability_)); | ||
| } | ||
|
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| inline std::vector<std::string> SurfaceRateConstant::CustomParameters() const | ||
| { | ||
| return std::vector<std::string>{ parameters_.label_ + ".effective radius [m]", | ||
| parameters_.label_ + ".particle number concentration [# m-3]" }; | ||
| } | ||
|
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| inline std::size_t SurfaceRateConstant::SizeCustomParameters() const | ||
| { | ||
| return 2; | ||
| } | ||
| } // namespace micm |
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