Merge pull request #1000 from CombustionToolbox/oop

Update: reduce repository size #988
Former-commit-id: a87a3f9

+combustiontoolbox/+common/@Constants/Constants.m

@@ -19,8 +19,8 @@
         NA      = 6.0221415e23     % Avogadro's number [molecule/mol]
         KB      = 1.38064852e-23   % Boltzmann constant [J/K]
         HBAR    = 6.626070041e-34  % Planck constant [J-s]
-        release = 'v1.1.2'         % Release version
-        date    = '04 Nov 2024'    % Release date
+        release = 'v1.1.3'         % Release version
+        date    = '10 Nov 2024'    % Release date
     end
 
 end

+combustiontoolbox/+core/@ChemicalSystem/ChemicalSystem.m

@@ -675,9 +675,9 @@
             propertiesMatrix(index, obj.ind_ni) = moles; % [mol]
 
             for i = length(moles):-1:1
-                propertiesMatrix(index(i), obj.ind_hi) = species_h0(species{i}, T, obj.species); % [J/mol]
-                propertiesMatrix(index(i), obj.ind_cpi) = species_cP(species{i}, T, obj.species); % [J/mol-K]
-                propertiesMatrix(index(i), obj.ind_si) = species_s0(species{i}, T, obj.species); % [J/mol-K]
+                propertiesMatrix(index(i), obj.ind_hi) = getEnthalpy(obj.species.(species{i}), T); % [J/mol]
+                propertiesMatrix(index(i), obj.ind_cpi) = getHeatCapacityPressure(obj.species.(species{i}), T); % [J/mol-K]
+                propertiesMatrix(index(i), obj.ind_si) = getEntropy(obj.species.(species{i}), T); % [J/mol-K]
             end
 
         end
@@ -705,9 +705,9 @@
             % end
 
             for i = length(index):-1:1
-                propertiesMatrix(index(i), obj.ind_hi) = species_h0(species{i}, T, obj.species); % [J/mol]
-                propertiesMatrix(index(i), obj.ind_cpi) = species_cP(species{i}, T, obj.species); % [J/mol-K]
-                propertiesMatrix(index(i), obj.ind_si) = species_s0(species{i}, T, obj.species); % [J/mol-K]
+                propertiesMatrix(index(i), obj.ind_hi) = getEnthalpy(obj.species.(species{i}), T); % [J/mol]
+                propertiesMatrix(index(i), obj.ind_cpi) = getHeatCapacityPressure(obj.species.(species{i}), T); % [J/mol-K]
+                propertiesMatrix(index(i), obj.ind_si) = getEntropy(obj.species.(species{i}), T); % [J/mol-K]
             end
 
         end
@@ -731,8 +731,8 @@
             propertiesMatrix(index, obj.ind_hi) = h0(index); % [J/mol]
 
             for i = length(index):-1:1
-                propertiesMatrix(index(i), obj.ind_cpi) = species_cP(species{i}, T, obj.species); % [J/mol-K]
-                propertiesMatrix(index(i), obj.ind_si) = species_s0(species{i}, T, obj.species); % [J/mol-K]
+                propertiesMatrix(index(i), obj.ind_cpi) = getHeatCapacityPressure(obj.species.(species{i}), T); % [J/mol-K]
+                propertiesMatrix(index(i), obj.ind_si) = getEntropy(obj.species.(species{i}), T); % [J/mol-K]
             end
 
         end

+combustiontoolbox/+core/@Species/Species.m

@@ -34,6 +34,16 @@
 
     methods (Access = public)
 
+        cp = getHeatCapacityPressure(obj, T)
+        cv = getHeatCapacityVolume(obj, T)
+        e0 = getInternalEnergy(obj, T)
+        h0 = getEnthalpy(obj, T)
+        s0 = getEntropy(obj, T)
+        g0 = getGibbsEnergy(obj, T)
+        DeT = getThermalInternalEnergy(obj, T)
+        DhT = getThermalEnthalpy(obj, T)
+        gamma = getAdiabaticIndex(obj, T)
+
         function elementMatrix = getElementMatrix(obj, elements)
             % Compute element matrix of the given species formula
             %

+combustiontoolbox/+core/@Species/getAdiabaticIndex.m

@@ -0,0 +1,19 @@
+function gamma = getAdiabaticIndex(obj, T)
+    % Compute adiabatic index of the species [-] at the given temperature
+    % [K] using piecewise cubic Hermite interpolating polynomials and
+    % linear extrapolation
+    %
+    % Args:
+    %     obj (Species): Species object
+    %     T (float): Temperature [K]
+    %
+    % Returns:
+    %     gamma (float): Adiabatic index [-]
+    %
+    % Example:
+    %     gamma = getAdiabaticIndex(obj, 300)
+
+    gamma = getHeatCapacityPressure(obj, T) ./ getHeatCapacityVolume(obj, T);
+
+    assert(any(~isnan(gamma)), 'Adibatic index equal NaN');
+end

+combustiontoolbox/+core/@Species/getEnthalpy.m

@@ -0,0 +1,37 @@
+function h0 = getEnthalpy(obj, T)
+    % Compute enthalpy [J/mol] of the species at the given temperature [K]
+    % using piecewise cubic Hermite interpolating polynomials and linear extrapolation
+    %
+    % Args:
+    %     obj (Species): Species object
+    %     T (float): Temperature [K]
+    %
+    % Returns:
+    %     h0 (float): Enthalpy in molar basis [J/mol]
+    %
+    % Example:
+    %     h0 = getEnthalpy(obj, 300)
+
+    persistent cachedSpecies;
+    persistent cachedH0curves;
+
+    if isempty(cachedSpecies)
+        cachedSpecies = {};
+        cachedH0curves = {};
+    end
+
+    % Check if species data is already cached
+    index = find(strcmp(cachedSpecies, obj.name), 1);
+    if isempty(index)
+        % Load species data and cache it
+        h0curve = obj.h0curve;
+        cachedSpecies{end+1} = obj.name;
+        cachedH0curves{end+1} = h0curve;
+    else
+        % Retrieve cached data
+        h0curve = cachedH0curves{index};
+    end
+
+    % Compute enthalpy [J/mol]
+    h0 = h0curve(T);
+end

+combustiontoolbox/+core/@Species/getEntropy.m

@@ -0,0 +1,37 @@
+function s0 = getEntropy(obj, T)
+    % Compute entropy [J/(mol-K)] of the species at the given temperature [K]
+    % using piecewise cubic Hermite interpolating polynomials and linear extrapolation
+    %
+    % Args:
+    %     obj (Species): Species object
+    %     T (float): Temperature [K]
+    %
+    % Returns:
+    %     s0 (float): Entropy in molar basis [J/(mol-K)]
+    %
+    % Example:
+    %     s0 = getEntropy(obj, 300)
+
+    persistent cachedSpecies;
+    persistent cachedS0curves;
+
+    if isempty(cachedSpecies)
+        cachedSpecies = {};
+        cachedS0curves = {};
+    end
+
+    % Check if species data is already cached
+    index = find(strcmp(cachedSpecies, obj.name), 1);
+    if isempty(index)
+        % Load species data and cache it
+        s0curve = obj.s0curve;
+        cachedSpecies{end+1} = obj.name;
+        cachedS0curves{end+1} = s0curve;
+    else
+        % Retrieve cached data
+        s0curve = cachedS0curves{index};
+    end
+
+    % Compute entropy [J/(mol-K)]
+    s0 = s0curve(T);
+end

+combustiontoolbox/+core/@Species/getGibbsEnergy.m

@@ -0,0 +1,38 @@
+function g0 = getGibbsEnergy(obj, T)
+    % Compute Gibbs energy [J/mol] of the species at the given temperature [K]
+    % using piecewise cubic Hermite interpolating polynomials and linear extrapolation
+    %
+    % Args:
+    %     species (char): Chemical species
+    %     T (float): Temperature [K]
+    %     DB (struct): Database with custom thermodynamic polynomials functions generated from NASAs 9 polynomials fits
+    %
+    % Returns:
+    %     g0 (float): Gibbs energy in molar basis [J/mol]
+    %
+    % Example:
+    %     g0 = getGibbsEnergy('H2O', 298.15, DB)
+
+    persistent cachedSpecies;
+    persistent cachedG0curves;
+
+    if isempty(cachedSpecies)
+        cachedSpecies = {};
+        cachedG0curves = {};
+    end
+
+    % Check if species data is already cached
+    index = find(strcmp(cachedSpecies, obj.name), 1);
+    if isempty(index)
+        % Load species data and cache it
+        g0curve = obj.g0curve;
+        cachedSpecies{end+1} = obj.name;
+        cachedG0curves{end+1} = g0curve;
+    else
+        % Retrieve cached data
+        g0curve = cachedG0curves{index};
+    end
+
+    % Compute Gibbs energy [J/mol]
+    g0 = g0curve(T);
+end

+combustiontoolbox/+core/@Species/getHeatCapacityPressure.m

@@ -0,0 +1,38 @@
+function cp = getHeatCapacityPressure(obj, T)
+    % Compute specific heat at constant pressure [J/(mol-K)] of the species
+    % at the given temperature [K] using piecewise cubic Hermite
+    % interpolating polynomials and linear extrapolation
+    %
+    % Args:
+    %     obj (Species): Species object
+    %     T (float): Temperature [K]
+    %
+    % Returns:
+    %     cp (float): Specific heat at constant pressure in molar basis [J/(mol-K)]
+    %
+    % Example:
+    %     cp = getHeatCapacityPressure(obj, 300)
+
+    persistent cachedSpecies;
+    persistent cachedCPcurves;
+
+    if isempty(cachedSpecies)
+        cachedSpecies = {};
+        cachedCPcurves = {};
+    end
+
+    % Check if species data is already cached
+    index = find(strcmp(cachedSpecies, obj.name), 1);
+    if isempty(index)
+        % Load species data and cache it
+        cpcurve = obj.cpcurve;
+        cachedSpecies{end+1} = obj.name;
+        cachedCPcurves{end+1} = cpcurve;
+    else
+        % Retrieve cached data
+        cpcurve = cachedCPcurves{index};
+    end
+
+    % Compute specific heat at constant pressure [J/(mol-K)]
+    cp = cpcurve(T);
+end

+combustiontoolbox/+core/@Species/getHeatCapacityVolume.m

@@ -0,0 +1,21 @@
+function cv = getHeatCapacityVolume(obj, T)
+    % Compute specific heat at constant volume [J/(mol-K)] of the species
+    % at the given temperature [K] using piecewise cubic Hermite
+    % interpolating polynomials and linear extrapolation
+    %
+    % Args:
+    %     obj (Species): Species object
+    %     T (float): Temperature [K]
+    %
+    % Returns:
+    %     cv (float): Specific heat at constant volume in molar basis [J/(mol-K)]
+    %
+    % Example:
+    %     cv = getHeatCapacityVolume(obj, 300)
+
+    % Universal gas constant [J/(mol-K)]
+    R0 = combustiontoolbox.common.Constants.R0;
+
+    % Compute specific heat at constant volume [J/(mol-K)]
+    cv = getHeatCapacityPressure(obj, T) - R0;
+end

+combustiontoolbox/+core/@Species/getInternalEnergy.m

@@ -0,0 +1,24 @@
+function e0 = getInternalEnergy(obj, T)
+    % Compute internal energy [J/mol] of the species at the given
+    % temperature [K] using piecewise cubic Hermite interpolating
+    % polynomials and linear extrapolation
+    %
+    % Args:
+    %     obj (Species): Species object
+    %     T (float): Temperature [K]
+    %
+    % Returns:
+    %     e0 (float): Internal energy in molar basis [J/mol]
+    %
+    % Example:
+    %     e0 = getInternalEnergy(obj, 300)
+
+    % Universal gas constant [J/(K mol)]
+    R0 = combustiontoolbox.common.Constants.R0;
+
+    % Enthalpy [J/mol]
+    h0 = getEnthalpy(obj, T);
+
+    % Internal energy [J/mol]
+    e0 = h0 - R0 * T;
+end

+combustiontoolbox/+core/@Species/getThermalEnthalpy.m

@@ -0,0 +1,38 @@
+function DhT = getThermalEnthalpy(obj, T)
+    % Compute thermal enthalpy [J/mol] of the species at the given
+    % temperature [K] using piecewise cubic Hermite interpolating
+    % polynomials and linear extrapolation
+    %
+    % Args:
+    %     obj (Species): Species object
+    %     T (float): Temperature [K]
+    %
+    % Returns:
+    %     DhT (float): Thermal enthalpy in molar basis [J/mol]
+    %
+    % Example:
+    %     DhT = getThermalEnthalpy(obj, 300)
+
+    persistent cachedSpecies;
+    persistent cachedDHTcurves;
+
+    if isempty(cachedSpecies)
+        cachedSpecies = {};
+        cachedDHTcurves = {};
+    end
+
+    % Check if species data is already cached
+    index = find(strcmp(cachedSpecies, obj.name), 1);
+    if isempty(index)
+        % Load species data and cache it
+        DhTcurve = obj.DhTcurve;
+        cachedSpecies{end+1} = obj.name;
+        cachedDHTcurves{end+1} = DhTcurve;
+    else
+        % Retrieve cached data
+        DhTcurve = cachedDHTcurves{index};
+    end
+
+    % Compute thermal enthalpy [J/mol]
+    DhT = DhTcurve(T);
+end

+combustiontoolbox/+core/@Species/getThermalInternalEnergy.m

@@ -0,0 +1,38 @@
+function DeT = getThermalInternalEnergy(obj, T)
+    % Compute thermal internal energy [J/mol] of the species at the given
+    % temperature [K] using piecewise cubic Hermite interpolating
+    % polynomials and linear extrapolation
+    %
+    % Args:
+    %     obj (Species): Species object
+    %     T (float): Temperature [K]
+    %
+    % Returns:
+    %     DeT (float): Thermal internal energy in molar basis [J/mol]
+    %
+    % Example:
+    %     DeT = getThermalInternalEnergy(obj, 300)
+
+    persistent cachedSpecies;
+    persistent cachedDETcurves;
+
+    if isempty(cachedSpecies)
+        cachedSpecies = {};
+        cachedDETcurves = {};
+    end
+
+    % Check if species data is already cached
+    index = find(strcmp(cachedSpecies, obj.name), 1);
+    if isempty(index)
+        % Load species data and cache it
+        DeTcurve = obj.DeTcurve;
+        cachedSpecies{end+1} = obj.name;
+        cachedDETcurves{end+1} = DeTcurve;
+    else
+        % Retrieve cached data
+        DeTcurve = cachedDETcurves{index};
+    end
+
+    % Compute thermal internal energy [J/mol]
+    DeT = DeTcurve(T);
+end