PureGas.h

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// ----------------------------------------------------------------------------
//
// FCST: Fuel Cell Simulation Toolbox
//
// Copyright (C) 2006-2013 by Energy Systems Design Laboratory, University of Alberta
//
// This software is distributed under the MIT License
// For more information, see the README file in /doc/LICENSE
//
// - Class: PureGas.h
// - Description: This class describes properties of pure gases
// - Developers: Marc Secanell and Valentin N. Zingan, University of Alberta
//
// ----------------------------------------------------------------------------

#ifndef _FCST_FUELCELLSHOP_MATERIAL_PUREGAS_H_
#define _FCST_FUELCELLSHOP_MATERIAL_PUREGAS_H_

#define _DUMMY_ 1.e300

#include <materials/base_material.h>
#include <utils/fcst_constants.h>

enum enMaterialID {matNone,
    matOxygen,
    matNitrogen,
    matHydrogen,
    matWaterVapor,
    matAir,
    matHelium,
    matArgon,
    matNeon,
    matAcetone,
    matMethanol};
    
namespace FuelCellShop
{
    namespace Material
    {
        class PureGas : public BaseMaterial
        {
            public:
                


                virtual ~PureGas();
                virtual void declare_parameters(ParameterHandler& param) const;
                
                virtual void initialize(ParameterHandler& param);
                
                

                
                const double& get_molar_mass() const
                {
                    return molar_mass;
                }
                
                const double& get_collision_diameter() const
                {
                    return collision_diameter;
                }
                
                const double& get_eps_BY_k() const
                {
                    return eps_BY_k;
                }
                
                const double& get_Prandtl() const
                {
                    return Prandtl;
                }
                
                virtual enMaterialID get_ID() const = 0;
                
                const std::string& get_chemical_formula() const
                {
                    return chemical_formula;
                }
                
                const std::string& get_dynamic_viscosity_mode() const
                {
                    return dynamic_viscosity_mode;
                }
                
                const std::string& get_bulk_viscosity_mode() const
                {
                    return bulk_viscosity_mode;
                }
                
                const std::string& get_thermal_conductivity_mode() const
                {
                    return thermal_conductivity_mode;
                }
                
                

                
                const double get_pressure(const double& density, const double& temperature) const;
                
                void get_pressure(const std::vector<double>& density, const double& temperature, std::vector<double>& pressure) const;
                
                void get_pressure(const std::vector<double>& density, const std::vector<double>& temperature, std::vector<double>& pressure) const;
                
                const double get_Dpressure_Ddensity(const double& temperature) const;
                
                void get_Dpressure_Ddensity(const std::vector<double>& temperature, std::vector<double>& dst) const;
                
                const double get_Dpressure_Dtemperature(const double& density) const;
                
                void get_Dpressure_Dtemperature(const std::vector<double>& density, std::vector<double>& dst) const;
                

                
                const double get_density(const double& temperature, const double& pressure, const double& molarMass) const;
                

                
                const double get_Sutherland_dynamic_viscosity(const double& temperature) const;
                
                void get_Sutherland_dynamic_viscosity(const std::vector<double>& temperature, std::vector<double>& dynamic_viscosity) const;
                
                const double get_DSutherland_dynamic_viscosity_Dtemperature(const double& temperature) const;
                
                void get_DSutherland_dynamic_viscosity_Dtemperature(const std::vector<double>& temperature, std::vector<double>& dst) const;
                


                const double get_ChapmanEnskog_dynamic_viscosity(const double& temperature) const;
                
                void get_ChapmanEnskog_dynamic_viscosity(const std::vector<double>& temperature, std::vector<double>& dynamic_viscosity) const;
                
                const double get_DChapmanEnskog_dynamic_viscosity_Dtemperature(const double& temperature) const;
                
                void get_DChapmanEnskog_dynamic_viscosity_Dtemperature(const std::vector<double>& temperature, std::vector<double>& dst) const;
                

                
                const double get_dynamic_viscosity(const double& temperature) const;
                
                void get_dynamic_viscosity(const std::vector<double>& temperature, std::vector<double>& dynamic_viscosity) const;
                
                const double get_Ddynamic_viscosity_Dtemperature(const double& temperature) const;
                
                void get_Ddynamic_viscosity_Dtemperature(const std::vector<double>& temperature, std::vector<double>& dst) const;
                
                

                
                const double get_bulk_viscosity(const double& dynamic_viscosity) const;
                
                void get_bulk_viscosity(const std::vector<double>& dynamic_viscosity, std::vector<double>& bulk_viscosity) const;
                
                const double get_Dbulk_viscosity_Dtemperature(const double& src) const;
                
                void get_Dbulk_viscosity_Dtemperature(const std::vector<double>& src, std::vector<double>& dst) const;
                

                

                
                const double get_Sutherland_thermal_conductivity(const double& temperature) const;
                
                void get_Sutherland_thermal_conductivity(const std::vector<double>& temperature, std::vector<double>& thermal_conductivity) const;
                
                const double get_DSutherland_thermal_conductivity_Dtemperature(const double& temperature) const;
                
                void get_DSutherland_thermal_conductivity_Dtemperature(const std::vector<double>& temperature, std::vector<double>& dst) const;
                
                

                
                const double get_ChapmanEnskog_thermal_conductivity(const double& temperature) const;
                
                void get_ChapmanEnskog_thermal_conductivity(const std::vector<double>& temperature, std::vector<double>& thermal_conductivity) const;
                
                const double get_DChapmanEnskog_thermal_conductivity_Dtemperature(const double& temperature) const;
                
                void get_DChapmanEnskog_thermal_conductivity_Dtemperature(const std::vector<double>& temperature, std::vector<double>& dst) const;
                
                

                
                const double get_thermal_conductivity(const double& temperature) const;
                
                void get_thermal_conductivity(const std::vector<double>& temperature, std::vector<double>& thermal_conductivity) const;
                
                const double get_Dthermal_conductivity_Dtemperature(const double& temperature) const;
                
                void get_Dthermal_conductivity_Dtemperature(const std::vector<double>& temperature, std::vector<double>& dst) const;
                
                

                
                const double get_molar_enthalpy(const double& temperature) const;
                
                void get_molar_enthalpy(const std::vector<double>& temperature, std::vector<double>& molar_enthalpy) const;
                
                const double get_Dmolar_enthalpy_Dtemperature(const double& temperature) const;
                
                void get_Dmolar_enthalpy_Dtemperature(const std::vector<double>& temperature, std::vector<double>& dst) const;
                
                const double get_D2molar_enthalpy_Dtemperature2(const double& temperature) const;
                
                void get_D2molar_enthalpy_Dtemperature2(const std::vector<double>& temperature,  std::vector<double>& dst) const;
                
                

                
                const double get_water_vapor_saturation_pressure(const double& temperature) const;
                
                void get_water_vapor_saturation_pressure(const std::vector<double>& temperature, std::vector<double>& water_vapor_saturation_pressure) const;
                
                const double get_Dwater_vapor_saturation_pressure_Dtemperature(const double& temperature) const;
                
                void get_Dwater_vapor_saturation_pressure_Dtemperature(const std::vector<double>& temperature, std::vector<double>& dst) const;
                
                

                
                const double get_collision_integral(const double& temperature) const;
                
                void get_collision_integral(const std::vector<double>& temperature, std::vector<double>& collision_integral) const;
                
                const double get_Dcollision_integral_Dtemperature(const double& temperature) const;
                
                void get_Dcollision_integral_Dtemperature(const std::vector<double>& temperature, std::vector<double>& dst) const;
                
                

                
                const double get_specific_heat_capacity(const double& temperature) const;
                
                void get_specific_heat_capacity(const std::vector<double>& temperature, std::vector<double>& specific_heat_capacity) const;
                
                const double get_Dspecific_heat_capacity_Dtemperature(const double& temperature) const;
                
                void get_Dspecific_heat_capacity_Dtemperature(const std::vector<double>& temperature, std::vector<double>& dst) const;
                
                const double get_D2specific_heat_capacity_Dtemperature2(const double& temperature) const;
                
                void get_D2specific_heat_capacity_Dtemperature2(const std::vector<double>& temperature, std::vector<double>& dst) const;
                
            protected:


                PureGas(const std::string& name);
                
                
                // DATA //
                

                
                double molar_mass;
                
                double collision_diameter;
                
                double eps_BY_k;
                
                double Prandtl;
                
                

                
                double A_Sutherland;
                
                double B_Sutherland;
                
                double c_0;
                
                double c_1;
                
                double c_2;
                
                double c_3;
                
                double H_ref;
                
                double T_ref;
                
                

                
                std::string chemical_formula;
                
                std::string dynamic_viscosity_mode;
                
                std::string bulk_viscosity_mode;
                
                std::string thermal_conductivity_mode;
        };
        
        class DummyGas : public PureGas
        {
        public:

            
            DummyGas()
            :
            PureGas("DummyGas")
            {
                this->molar_mass         = 1.0;
                this->collision_diameter = 1.0;
                this->eps_BY_k           = 1.0;
                this->Prandtl            = 1.0;
                
                this->A_Sutherland = 1.0;
                this->B_Sutherland = 1.0;
                
                this->c_0 =   1.0;
                this->c_1 = - 1.0;
                this->c_2 =   1.0;
                this->c_3 = - 1.0;
                
                this->H_ref = 1.0;
                this->T_ref = 1.0;
                
                this->chemical_formula = "None";
            }
            
            virtual ~DummyGas() { }
            
            

            
            virtual enMaterialID get_ID() const
            {
                return matNone;
            }
            
            
        };
        
        class Oxygen : public PureGas
        {
            public:


                Oxygen()
                :
                PureGas("oxygen")
                {
                    this->molar_mass         = 31.999e-3; // [kg/mol]; Poling, Bruce E., et al. The properties of gases and liquids. Vol. 5. New York: McGraw-Hill, 2001.
                    this->collision_diameter = 3.4330000; // [Angstrom]; Bird, R. Byron. "Transport phenomena." Applied Mechanics Reviews 55.1 (2002): R1-R4.
                    this->eps_BY_k           = 113.00000; // [K]; Bird, R. Byron. "Transport phenomena." Applied Mechanics Reviews 55.1 (2002): R1-R4.
                    this->Prandtl            = 0.7130000;
                    
                    this->A_Sutherland = 1.693411300e-6;
                    this->B_Sutherland = 127.0000000000;
                    
                    this->c_0 =   0.8800e3;
                    this->c_1 = - 0.0001e3;
                    this->c_2 =   0.5400e3;
                    this->c_3 = - 0.3300e3;
                    
                    this->H_ref = 0.000;
                    this->T_ref = 298.0;
                    
                    this->chemical_formula = "O2";
                }
                
                virtual ~Oxygen() { }

                virtual enMaterialID get_ID() const
                {
                    return matOxygen;
                }
        };
        
        class Nitrogen : public PureGas
        {
            public:


                Nitrogen()
                :
                PureGas("nitrogen")
                {
                    this->molar_mass         = 28.0134e-3; // [kg/mol]; Mattern, Glenn W. "Industrial Gases." Riegel’s Handbook of Industrial Chemistry. Springer US, 1992. 442-457.
                    this->collision_diameter = 3.66700000; // [Angstrom]; Bird, R. Byron. "Transport phenomena." Applied Mechanics Reviews 55.1 (2002): R1-R4.
                    this->eps_BY_k           = 99.8000000; // [K]; Bird, R. Byron. "Transport phenomena." Applied Mechanics Reviews 55.1 (2002): R1-R4.
                    this->Prandtl            = 0.70700000;
                    
                    this->A_Sutherland = 1.406732195e-6;
                    this->B_Sutherland = 111.0000000000;
                    
                    this->c_0 =   1.11e3;
                    this->c_1 = - 0.48e3;
                    this->c_2 =   0.96e3;
                    this->c_3 = - 0.42e3;
                    
                    this->H_ref = 0.000;
                    this->T_ref = 298.0;
                    
                    this->chemical_formula = "N2";
                }
                
                virtual ~Nitrogen() { }

                
                virtual enMaterialID get_ID() const
                {
                    return matNitrogen;
                }
        };
        
        class Hydrogen : public PureGas
        {
            public:


                Hydrogen()
                :
                PureGas("hydrogen")
                {
                    this->molar_mass         = 2.016e-3; // [kg/mol]; Bird, R. Byron. "Transport phenomena." Applied Mechanics Reviews 55.1 (2002): R1-R4.
                    this->collision_diameter = 2.915000; // [Angstrom]; Bird, R. Byron. "Transport phenomena." Applied Mechanics Reviews 55.1 (2002): R1-R4.
                    this->eps_BY_k           = 38.00000; // [K]; Bird, R. Byron. "Transport phenomena." Applied Mechanics Reviews 55.1 (2002): R1-R4.
                    this->Prandtl            = 0.685000;
                    
                    this->A_Sutherland = 6.362365620e-7;
                    this->B_Sutherland = 72.00000000000;
                    
                    this->c_0 =   13.46e3;
                    this->c_1 =   4.600e3;
                    this->c_2 = - 6.850e3;
                    this->c_3 =   3.790e3;
                    
                    this->H_ref = 0.000;
                    this->T_ref = 298.0;
                    
                    this->chemical_formula = "H2";
                }
                
                virtual ~Hydrogen() { }

                virtual enMaterialID get_ID() const
                {
                    return matHydrogen;
                }
        };
        
        class WaterVapor : public PureGas
        {
            public:


                WaterVapor()
                :
                PureGas("water")
                {
                    this->molar_mass         = 18.015e-3; // [kg/mol]; Poling, Bruce E., et al. The properties of gases and liquids. Vol. 5. New York: McGraw-Hill, 2001.
                    this->collision_diameter = 2.6410000; // [Angstrom]; Poling, Bruce E., et al. The properties of gases and liquids. Vol. 5. New York: McGraw-Hill, 2001.
                    this->eps_BY_k           = 809.10000; // [K]; Poling, Bruce E., et al. The properties of gases and liquids. Vol. 5. New York: McGraw-Hill, 2001.
                    this->Prandtl            = 0.9500000;
                    
                    this->A_Sutherland = _DUMMY_;
                    this->B_Sutherland = _DUMMY_;
                    
                    this->c_0 =   1.790e3;
                    this->c_1 =   0.107e3;
                    this->c_2 =   0.586e3;
                    this->c_3 = - 0.200e3;
                    
                    this->H_ref = - 2.41826e5;
                    this->T_ref =   298.00000;
                    
                    this->chemical_formula = "H2O Vapor";
                }
                
                virtual ~WaterVapor() { }

                virtual enMaterialID get_ID() const
                {
                    return matWaterVapor;
                }
        };
        
        class Air : public PureGas
        {
            public:


                Air()
                :
                PureGas("air")
                {
                    this->molar_mass         = 28.97e-3;  // [kg/mol]; Bird, R. Byron. "Transport phenomena." Applied Mechanics Reviews 55.1 (2002): R1-R4.
                    this->collision_diameter = 3.7110000; // [Angstrom]; The Properties of Gases and Liquids by Poling et al. New York: McGraw-Hill, 2001.
                    this->eps_BY_k           = 78.600000; // [K]; The Properties of Gases and Liquids by Poling et al. New York: McGraw-Hill, 2001.
                    this->Prandtl            = 0.7020000;
                    
                    this->A_Sutherland = 1.512041288e-6;
                    this->B_Sutherland = 120.0000000000;
                    
                    this->c_0 =   1.050e3;
                    this->c_1 = - 0.365e3;
                    this->c_2 =   0.850e3;
                    this->c_3 = - 0.390e3;
                    
                    this->H_ref = _DUMMY_;
                    this->T_ref = _DUMMY_;
                    
                    this->chemical_formula = "78.1_N2__20.9_O2__0.9_Ar__0.03_CO2__0.002_Ne__0.0005_He__0.0002_CH4__0.0001_Kr__0.00005_H2__0.000009_He";
                }
                
                virtual ~Air() { }

                virtual enMaterialID get_ID() const
                {
                    return matAir;
                }
        };
        
        class Helium : public PureGas
        {
            public:


                Helium()
                :
                PureGas("helium")
                {
                    this->molar_mass         = 4.002602e-3; // [kg/mol]; Coplen, Tyler B. "Atomic weights of the elements 1999." Journal of Physical and Chemical Reference Data 30.3 (2001): 701-712.
                    this->collision_diameter = 2.576000000; // [Angstrom]; Bird, R. Byron. "Transport phenomena." Applied Mechanics Reviews 55.1 (2002): R1-R4.
                    this->eps_BY_k           = 10.20000000; // [K]; Bird, R. Byron. "Transport phenomena." Applied Mechanics Reviews 55.1 (2002): R1-R4.
                    this->Prandtl            = 0.710000000;
                    
                    this->A_Sutherland = 1.484381490e-6;
                    this->B_Sutherland = 79.40000000000;
                    
                    this->c_0 = 5.193e3;
                    this->c_1 = 0.00000;
                    this->c_2 = 0.00000;
                    this->c_3 = 0.00000;
                    
                    this->H_ref = _DUMMY_;
                    this->T_ref = _DUMMY_;
                    
                    this->chemical_formula = "He";
                }
                
                virtual ~Helium() { }

                virtual enMaterialID get_ID() const
                {
                    return matHelium;
                }
        };
        
        class Argon : public PureGas
        {
            public:


                Argon()
                :
                PureGas("argon")
                {
                    this->molar_mass         = 39.94800e-3; // [kg/mol], Transport Phenomena by Bird
                    this->collision_diameter = 3.418000000; // [Angstrom], Molecular Theory of Gases and Liquids by Hirschfelder 
                    this->eps_BY_k           = 124.0000000; // [K], Molecular Theory of Gases and Liquids by Hirschfelder 
                    this->Prandtl            = 0.680000000; // @ 300K from http://www.yutopian.com/Yuan/prop/Ar.html
                    
                    //Reference at T = 300K, data from http://www.nist.gov/pml/div685/grp02/srd_134_helium.cfm, L2 norm from 100K - 1000K is 1.28639595331963e-6
                    this->A_Sutherland = 2.03988705213516e-6; // [Pa s K^-1/2], lambda
                    this->B_Sutherland = 164.89316; // [K], C, Sutherland's constant for the gaseous material in question
                    
                    this->c_0 = 0.520e3; // [J/(kg K)], http://www.engineeringtoolbox.com/specific-heat-capacity-gases-d_159.html
                    this->c_1 = 0.00000;
                    this->c_2 = 0.00000;
                    this->c_3 = 0.00000;
                    
                    this->H_ref = _DUMMY_;
                    this->T_ref = _DUMMY_;
                    
                    this->chemical_formula = "Ar";
                }
                
                virtual ~Argon() { }

                virtual enMaterialID get_ID() const
                {
                    return matArgon;
                }
        };
        
        class Neon : public PureGas
        {
            public:


                Neon()
                :
                PureGas("neon")
                {
                    this->molar_mass         = 20.18300e-3; // [kg/mol], Transport Phenomena by Bird
                    this->collision_diameter = 2.789000000; // [Angstrom], Molecular Theory of Gases and Liquids by Hirschfelder 
                    this->eps_BY_k           = 35.70000000; // [K], Molecular Theory of Gases and Liquids by Hirschfelder 
                    this->Prandtl            = 0.776171079; // @ ~100C
                    
                    //Reference at T = 373.15K, data from http://www.kayelaby.npl.co.uk/general_physics/2_2/2_2_3.html, L2 norm from 273.15K - 873.15K is 0.85079117060209e-6
                    this->A_Sutherland = 2.3955224007011e-6;  // [Pa s K^-1/2], lambda
                    this->B_Sutherland = 93.534827; // [K], C, Sutherland's constant for the gaseous material in question
                    
                    this->c_0 = 1.030e3; // [J/(kg K)], http://www.engineeringtoolbox.com/specific-heat-capacity-gases-d_159.html
                    this->c_1 = 0.00000;
                    this->c_2 = 0.00000;
                    this->c_3 = 0.00000;
                    
                    this->H_ref = _DUMMY_;
                    this->T_ref = _DUMMY_;
                    
                    this->chemical_formula = "Ne";
                }
                
                virtual ~Neon() { }

                virtual enMaterialID get_ID() const
                {
                    return matNeon;
                }
        };
        
        class Acetone : public PureGas
        {
            public:


                Acetone()
                :
                PureGas("acetone")
                {
                    this->molar_mass         = 58.07800e-3; // [kg/mol], Transport Phenomena by Bird
                    this->collision_diameter = 4.600000000; // [Angstrom], The Properties of Gases and Liquids by Poling et al.
                    this->eps_BY_k           = 560.2000000; // [K], The Properties of Gases and Liquids by Poling et al.
                    this->Prandtl            = 0.000000000; //
                    
                    //
                    this->A_Sutherland = 0.0;  // [Pa s K^-1/2], lambda
                    this->B_Sutherland = 0.0; // [K], C, Sutherland's constant for the gaseous material in question
                    
                    this->c_0 = 0.00000; // 
                    this->c_1 = 0.00000;
                    this->c_2 = 0.00000;
                    this->c_3 = 0.00000;
                    
                    this->H_ref = _DUMMY_;
                    this->T_ref = _DUMMY_;
                    
                    this->chemical_formula = "C3H6O";
                }
                
                virtual ~Acetone() { }

                virtual enMaterialID get_ID() const
                {
                    return matAcetone;
                }
        };
        
        class Methanol : public PureGas
        {
            public:


                Methanol()
                :
                PureGas("methanol")
                {
                    this->molar_mass         = 32.04200e-3; // [kg/mol], Transport Phenomena by Bird
                    this->collision_diameter = 3.626000000; // [Angstrom], The Properties of Gases and Liquids by Poling et al.
                    this->eps_BY_k           = 481.8000000; // [K], The Properties of Gases and Liquids by Poling et al.
                    this->Prandtl            = 0.000000000; //
                    
                    //
                    this->A_Sutherland = 0.0;  // [Pa s K^-1/2], lambda
                    this->B_Sutherland = 0.0; // [K], C, Sutherland's constant for the gaseous material in question
                    
                    this->c_0 = 0.00000; //
                    this->c_1 = 0.00000;
                    this->c_2 = 0.00000;
                    this->c_3 = 0.00000;
                    
                    this->H_ref = _DUMMY_;
                    this->T_ref = _DUMMY_;
                    
                    this->chemical_formula = "CH3OH";
                }
                
                virtual ~Methanol() { }

                virtual enMaterialID get_ID() const
                {
                    return matMethanol;
                }
        };
    } // Material             
} // FuelCellShop         

#endif