Reaktoro  v2.11.0
A unified framework for modeling chemically reactive systems
SpeciesElectroPropsHKF.hpp
1 // Reaktoro is a unified framework for modeling chemically reactive systems.
2 //
3 // Copyright © 2014-2024 Allan Leal
4 //
5 // This library is free software; you can redistribute it and/or
6 // modify it under the terms of the GNU Lesser General Public
7 // License as published by the Free Software Foundation; either
8 // version 2.1 of the License, or (at your option) any later version.
9 //
10 // This library is distributed in the hope that it will be useful,
11 // but WITHOUT ANY WARRANTY; without even the implied warranty of
12 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
13 // Lesser General Public License for more details.
14 //
15 // You should have received a copy of the GNU Lesser General Public License
16 // along with this library. If not, see <http://www.gnu.org/licenses/>.
17 
18 #pragma once
19 
20 // Reaktoro includes
21 #include <Reaktoro/Common/Real.hpp>
22 
23 namespace Reaktoro {
24 
25 // Forward declarations
26 struct SpeciesElectroProps;
27 struct StandardThermoModelParamsHKF;
28 struct WaterThermoProps;
29 
31 struct gHKF
32 {
35 
38 
41 
44 
47 
50 
52  static auto compute(real T, real P, const WaterThermoProps& wtp) -> gHKF;
53 };
54 
57 
58 } // namespace Reaktoro
The namespace containing all components of the Reaktoro library.
Definition: Algorithms.hpp:29
auto speciesElectroPropsHKF(const gHKF &gstate, const StandardThermoModelParamsHKF &params) -> SpeciesElectroProps
Compute the electrostatic properties of an aqueous solute with given HKF g function state.
autodiff::real real
The number type used throughout the library.
Definition: Real.hpp:26
The electrostatic properties of an aqueous solute species.
Definition: SpeciesElectroProps.hpp:27
The parameters in the HKF model for calculating standard thermodynamic properties of aqueous solutes.
Definition: StandardThermoModelHKF.hpp:27
Used to store thermodynamic properties of water.
Definition: WaterThermoProps.hpp:27
The g function state of in HKF model for computation of electrostatic properties of aqueous solutes.
Definition: SpeciesElectroPropsHKF.hpp:32
real gTT
The second-order partial derivative of function g with respect to temperature.
Definition: SpeciesElectroPropsHKF.hpp:43
real gPP
The second-order partial derivative of function g with respect to pressure.
Definition: SpeciesElectroPropsHKF.hpp:49
static auto compute(real T, real P, const WaterThermoProps &wtp) -> gHKF
Compute the g function state at given temperature, pressure and water thermodynamic properties.
real gTP
The second-order partial derivative of function g with respect to temperature and pressure.
Definition: SpeciesElectroPropsHKF.hpp:46
real gP
The first-order partial derivative of function g with respect to pressure.
Definition: SpeciesElectroPropsHKF.hpp:40
real gT
The first-order partial derivative of function g with respect to temperature.
Definition: SpeciesElectroPropsHKF.hpp:37
real g
The function g value.
Definition: SpeciesElectroPropsHKF.hpp:34