Cantera  3.1.0a1
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ShomatePoly.h
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1/**
2 * @file ShomatePoly.h
3 * Header for a single-species standard state object derived
4 * from @link Cantera::SpeciesThermoInterpType SpeciesThermoInterpType@endlink based
5 * on the Shomate temperature polynomial form applied to one temperature region
6 * (see @ref spthermo and class @link Cantera::ShomatePoly ShomatePoly@endlink and
7 * @link Cantera::ShomatePoly2 ShomatePoly2@endlink).
8 * Shomate polynomial expressions.
9 */
10
11// This file is part of Cantera. See License.txt in the top-level directory or
12// at https://cantera.org/license.txt for license and copyright information.
13
14#ifndef CT_SHOMATEPOLY1_H
15#define CT_SHOMATEPOLY1_H
16
18#include "cantera/base/AnyMap.h"
19
20namespace Cantera
21{
22//! The Shomate polynomial parameterization for one temperature range for one
23//! species
24/*!
25 * Seven coefficients @f$ (A,\dots,G) @f$ are used to represent
26 * @f$ c_p^0(T) @f$, @f$ h^0(T) @f$, and @f$ s^0(T) @f$ as
27 * polynomials in the temperature, @f$ T @f$ :
28 *
29 * @f[
30 * \tilde{c}_p^0(T) = A + B t + C t^2 + D t^3 + \frac{E}{t^2}
31 * @f]
32 * @f[
33 * \tilde{h}^0(T) = A t + \frac{B t^2}{2} + \frac{C t^3}{3}
34 * + \frac{D t^4}{4} - \frac{E}{t} + F.
35 * @f]
36 * @f[
37 * \tilde{s}^0(T) = A\ln t + B t + \frac{C t^2}{2}
38 * + \frac{D t^3}{3} - \frac{E}{2t^2} + G.
39 * @f]
40 *
41 * In the above expressions, the thermodynamic polynomials are expressed in
42 * dimensional units, but the temperature,@f$ t @f$, is divided by 1000. The
43 * following dimensions are assumed in the above expressions:
44 *
45 * - @f$ \tilde{c}_p^0(T) @f$ = Heat Capacity (J/gmol*K)
46 * - @f$ \tilde{h}^0(T) @f$ = standard Enthalpy (kJ/gmol)
47 * - @f$ \tilde{s}^0(T) @f$= standard Entropy (J/gmol*K)
48 * - @f$ t @f$= temperature (K) / 1000.
49 *
50 * For more information about Shomate polynomials, see the NIST website,
51 * http://webbook.nist.gov/
52 *
53 * Before being used within Cantera, the dimensions must be adjusted to those
54 * used by %Cantera (for example, Joules and kmol).
55 *
56 * @ingroup spthermo
57 */
59{
60public:
61 ShomatePoly() : m_coeff(7), m_coeff5_orig(0.0) {}
62
63 //! Constructor with all input data
64 /*!
65 * @param tlow Minimum temperature
66 * @param thigh Maximum temperature
67 * @param pref reference pressure (Pa).
68 * @param coeffs Vector of coefficients, [A,B,C,D,E,F,G], used to set
69 * the parameters for the species standard state.
70 *
71 * See the class description for the polynomial representation of the
72 * thermo functions in terms of @f$ A, \dots, G @f$.
73 */
74 ShomatePoly(double tlow, double thigh, double pref, const double* coeffs) :
75 SpeciesThermoInterpType(tlow, thigh, pref),
76 m_coeff(7)
77 {
78 for (size_t i = 0; i < 7; i++) {
79 m_coeff[i] = coeffs[i] * 1000 / GasConstant;
80 }
81 m_coeff5_orig = m_coeff[5];
82 }
83
84 //! Set array of 7 polynomial coefficients. Input values are assumed to be
85 //! on a kJ/mol basis.
86 void setParameters(const vector<double>& coeffs) {
87 if (coeffs.size() != 7) {
88 throw CanteraError("ShomatePoly::setParameters", "Array must "
89 "contain 7 coefficients, but {} were given.", coeffs.size());
90 }
91 for (size_t i = 0; i < 7; i++) {
92 m_coeff[i] = coeffs[i] * 1000 / GasConstant;
93 }
94 m_coeff5_orig = m_coeff[5];
95 }
96
97 int reportType() const override {
98 return SHOMATE;
99 }
100
101 size_t temperaturePolySize() const override { return 6; }
102
103 void updateTemperaturePoly(double T, double* T_poly) const override {
104 double tt = 1.e-3*T;
105 T_poly[0] = tt;
106 T_poly[1] = tt * tt;
107 T_poly[2] = T_poly[1] * tt;
108 T_poly[3] = 1.0/T_poly[1];
109 T_poly[4] = std::log(tt);
110 T_poly[5] = 1.0/tt;
111 }
112
113 /**
114 * @copydoc SpeciesThermoInterpType::updateProperties
115 *
116 * Form of the temperature polynomial:
117 * - `t` is T/1000.
118 * - `t[0] = t`
119 * - `t[1] = t*t`
120 * - `t[2] = t[1]*t`
121 * - `t[3] = 1.0/t[1]`
122 * - `t[4] = log(t)`
123 * - `t[5] = 1.0/t;
124 */
125 void updateProperties(const double* tt, double* cp_R, double* h_RT,
126 double* s_R) const override {
127 double A = m_coeff[0];
128 double Bt = m_coeff[1]*tt[0];
129 double Ct2 = m_coeff[2]*tt[1];
130 double Dt3 = m_coeff[3]*tt[2];
131 double Etm2 = m_coeff[4]*tt[3];
132 double Ftm1 = m_coeff[5]*tt[5];
133 double G = m_coeff[6];
134
135 *cp_R = A + Bt + Ct2 + Dt3 + Etm2;
136 *h_RT = A + 0.5*Bt + 1.0/3.0*Ct2 + 0.25*Dt3 - Etm2 + Ftm1;
137 *s_R = A*tt[4] + Bt + 0.5*Ct2 + 1.0/3.0*Dt3 - 0.5*Etm2 + G;
138 }
139
140 void updatePropertiesTemp(const double temp, double* cp_R, double* h_RT,
141 double* s_R) const override {
142 double tPoly[6];
143 updateTemperaturePoly(temp, tPoly);
144 updateProperties(tPoly, cp_R, h_RT, s_R);
145 }
146
147 void reportParameters(size_t& n, int& type, double& tlow, double& thigh,
148 double& pref, double* const coeffs) const override {
149 n = 0;
150 type = SHOMATE;
151 tlow = m_lowT;
152 thigh = m_highT;
153 pref = m_Pref;
154 for (int i = 0; i < 7; i++) {
155 coeffs[i] = m_coeff[i] * GasConstant / 1000;
156 }
157 }
158
159 void getParameters(AnyMap& thermo) const override {
160 // ShomatePoly is only used as an embedded model within ShomatePoly2, so
161 // all that needs to be added here are the polynomial coefficients
162 vector<double> dimensioned_coeffs(m_coeff.size());
163 for (size_t i = 0; i < m_coeff.size(); i++) {
164 dimensioned_coeffs[i] = m_coeff[i] * GasConstant / 1000;
165 }
166 thermo["data"].asVector<vector<double>>().push_back(dimensioned_coeffs);
167 }
168
169 double reportHf298(double* const h298=nullptr) const override {
170 double cp_R, h_RT, s_R;
171 updatePropertiesTemp(298.15, &cp_R, &h_RT, &s_R);
172 return h_RT * GasConstant * 298.15;
173 }
174
175 void modifyOneHf298(const size_t k, const double Hf298New) override {
176 double hnow = reportHf298();
177 double delH = Hf298New - hnow;
178 m_coeff[5] += delH / (1e3 * GasConstant);
179 }
180
181 void resetHf298() override {
182 m_coeff[5] = m_coeff5_orig;
183 }
184
185protected:
186 //! Array of coefficients
187 vector<double> m_coeff;
188 double m_coeff5_orig;
189};
190
191//! The Shomate polynomial parameterization for two temperature ranges for one
192//! species
193/*!
194 * Seven coefficients @f$ (A,\dots,G) @f$ are used to represent
195 * @f$ c_p^0(T) @f$, @f$ h^0(T) @f$, and @f$ s^0(T) @f$ as
196 * polynomials in the temperature, @f$ T @f$, in one temperature region:
197 *
198 * @f[
199 * \tilde{c}_p^0(T) = A + B t + C t^2 + D t^3 + \frac{E}{t^2}
200 * @f]
201 * @f[
202 * \tilde{h}^0(T) = A t + \frac{B t^2}{2} + \frac{C t^3}{3}
203 * + \frac{D t^4}{4} - \frac{E}{t} + F.
204 * @f]
205 * @f[
206 * \tilde{s}^0(T) = A\ln t + B t + \frac{C t^2}{2}
207 * + \frac{D t^3}{3} - \frac{E}{2t^2} + G.
208 * @f]
209 *
210 * In the above expressions, the thermodynamic polynomials are expressed
211 * in dimensional units, but the temperature,@f$ t @f$, is divided by 1000. The
212 * following dimensions are assumed in the above expressions:
213 *
214 * - @f$ \tilde{c}_p^0(T) @f$ = Heat Capacity (J/gmol*K)
215 * - @f$ \tilde{h}^0(T) @f$ = standard Enthalpy (kJ/gmol)
216 * - @f$ \tilde{s}^0(T) @f$= standard Entropy (J/gmol*K)
217 * - @f$ t @f$= temperature (K) / 1000.
218 *
219 * For more information about Shomate polynomials, see the NIST website,
220 * http://webbook.nist.gov/
221 *
222 * Before being used within Cantera, the dimensions must be adjusted to those
223 * used by %Cantera (for example, Joules and kmol).
224 *
225 * This function uses two temperature regions, each with a Shomate polynomial
226 * representation to represent the thermo functions. There are 15 coefficients,
227 * therefore, in this representation. The first coefficient is the midrange
228 * temperature.
229 *
230 * @ingroup spthermo
231 */
233{
234public:
235 ShomatePoly2() : m_midT(0.0) {}
236
237 //! Constructor with all input data
238 /*!
239 * @param tlow Minimum temperature
240 * @param thigh Maximum temperature
241 * @param pref reference pressure (Pa).
242 * @param coeffs Vector of coefficients used to set the parameters for the
243 * standard state. [Tmid, 7 low-T coeffs, 7 high-T coeffs]
244 */
245 ShomatePoly2(double tlow, double thigh, double pref, const double* coeffs) :
246 SpeciesThermoInterpType(tlow, thigh, pref),
247 m_midT(coeffs[0]),
248 msp_low(tlow, coeffs[0], pref, coeffs+1),
249 msp_high(coeffs[0], thigh, pref, coeffs+8)
250 {
251 }
252
253 void setMinTemp(double Tmin) override {
255 msp_low.setMinTemp(Tmin);
256 }
257
258 void setMaxTemp(double Tmax) override {
260 msp_high.setMaxTemp(Tmax);
261 }
262
263 void setRefPressure(double Pref) override {
267 }
268
269 /**
270 * @param Tmid Temperature [K] at the boundary between the low and high
271 * temperature polynomials
272 * @param low Vector of 7 coefficients for the low temperature polynomial
273 * @param high Vector of 7 coefficients for the high temperature polynomial
274 */
275 void setParameters(double Tmid, const vector<double>& low, const vector<double>& high) {
276 m_midT = Tmid;
277 msp_low.setMaxTemp(Tmid);
278 msp_high.setMinTemp(Tmid);
281 }
282
283 int reportType() const override {
284 return SHOMATE2;
285 }
286
287 size_t temperaturePolySize() const override{ return 7; }
288
289 void updateTemperaturePoly(double T, double* T_poly) const override {
291 }
292
293 //! @copydoc ShomatePoly::updateProperties
294 void updateProperties(const double* tt, double* cp_R, double* h_RT,
295 double* s_R) const override {
296 double T = 1000 * tt[0];
297 if (T <= m_midT) {
298 msp_low.updateProperties(tt, cp_R, h_RT, s_R);
299 } else {
300 msp_high.updateProperties(tt, cp_R, h_RT, s_R);
301 }
302 }
303
304 void updatePropertiesTemp(const double temp, double* cp_R, double* h_RT,
305 double* s_R) const override {
306 if (temp <= m_midT) {
307 msp_low.updatePropertiesTemp(temp, cp_R, h_RT, s_R);
308 } else {
309 msp_high.updatePropertiesTemp(temp, cp_R, h_RT, s_R);
310 }
311 }
312
313 size_t nCoeffs() const override { return 15; }
314
315 void reportParameters(size_t& n, int& type, double& tlow, double& thigh,
316 double& pref, double* const coeffs) const override {
317 msp_low.reportParameters(n, type, tlow, coeffs[0], pref, coeffs + 1);
318 msp_high.reportParameters(n, type, coeffs[0], thigh, pref, coeffs + 8);
319 type = SHOMATE2;
320 }
321
322 void getParameters(AnyMap& thermo) const override {
324 thermo["model"] = "Shomate";
325 vector<double> Tranges {m_lowT, m_midT, m_highT};
326 thermo["temperature-ranges"].setQuantity(Tranges, "K");
327 thermo["data"] = vector<vector<double>>();
328 msp_low.getParameters(thermo);
329 msp_high.getParameters(thermo);
330 }
331
332 double reportHf298(double* const h298=nullptr) const override {
333 double h;
334 if (298.15 <= m_midT) {
335 h = msp_low.reportHf298(h298);
336 } else {
337 h = msp_high.reportHf298(h298);
338 }
339 if (h298) {
340 *h298 = h;
341 }
342 return h;
343 }
344
345 void modifyOneHf298(const size_t k, const double Hf298New) override {
346 double h298now = reportHf298(0);
347 double delH = Hf298New - h298now;
348 double h = msp_low.reportHf298(0);
349 double hnew = h + delH;
350 msp_low.modifyOneHf298(k, hnew);
351 h = msp_high.reportHf298(0);
352 hnew = h + delH;
353 msp_high.modifyOneHf298(k, hnew);
354 }
355
356 void resetHf298() override {
359 }
360
361protected:
362 //! Midrange temperature (kelvin)
363 double m_midT;
364 //! Shomate polynomial for the low temperature region.
366 //! Shomate polynomial for the high temperature region.
368};
369}
370
371#endif
Pure Virtual Base class for individual species reference state thermodynamic managers and text for th...
A map of string keys to values whose type can vary at runtime.
Definition AnyMap.h:427
Base class for exceptions thrown by Cantera classes.
The Shomate polynomial parameterization for two temperature ranges for one species.
void setMinTemp(double Tmin) override
Set the minimum temperature at which the thermo parameterization is valid.
int reportType() const override
Returns an integer representing the type of parameterization.
ShomatePoly msp_low
Shomate polynomial for the low temperature region.
size_t temperaturePolySize() const override
Number of terms in the temperature polynomial for this parameterization.
void getParameters(AnyMap &thermo) const override
Store the parameters of the species thermo object such that an identical species thermo object could ...
size_t nCoeffs() const override
This utility function returns the number of coefficients for a given type of species parameterization...
void updateTemperaturePoly(double T, double *T_poly) const override
Given the temperature T, compute the terms of the temperature polynomial T_poly.
void reportParameters(size_t &n, int &type, double &tlow, double &thigh, double &pref, double *const coeffs) const override
This utility function returns the type of parameterization and all of the parameters for the species.
void setParameters(double Tmid, const vector< double > &low, const vector< double > &high)
ShomatePoly2(double tlow, double thigh, double pref, const double *coeffs)
Constructor with all input data.
void setRefPressure(double Pref) override
Set the reference pressure [Pa].
ShomatePoly msp_high
Shomate polynomial for the high temperature region.
void updateProperties(const double *tt, double *cp_R, double *h_RT, double *s_R) const override
Update the properties for this species, given a temperature polynomial.
double reportHf298(double *const h298=nullptr) const override
Report the 298 K Heat of Formation of the standard state of one species (J kmol-1)
void resetHf298() override
Restore the original heat of formation for this species.
void setMaxTemp(double Tmax) override
Set the maximum temperature at which the thermo parameterization is valid.
double m_midT
Midrange temperature (kelvin)
void modifyOneHf298(const size_t k, const double Hf298New) override
Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1)
void updatePropertiesTemp(const double temp, double *cp_R, double *h_RT, double *s_R) const override
Compute the reference-state property of one species.
The Shomate polynomial parameterization for one temperature range for one species.
Definition ShomatePoly.h:59
vector< double > m_coeff
Array of coefficients.
int reportType() const override
Returns an integer representing the type of parameterization.
Definition ShomatePoly.h:97
void setParameters(const vector< double > &coeffs)
Set array of 7 polynomial coefficients.
Definition ShomatePoly.h:86
size_t temperaturePolySize() const override
Number of terms in the temperature polynomial for this parameterization.
void getParameters(AnyMap &thermo) const override
Store the parameters of the species thermo object such that an identical species thermo object could ...
void updateTemperaturePoly(double T, double *T_poly) const override
Given the temperature T, compute the terms of the temperature polynomial T_poly.
ShomatePoly(double tlow, double thigh, double pref, const double *coeffs)
Constructor with all input data.
Definition ShomatePoly.h:74
void reportParameters(size_t &n, int &type, double &tlow, double &thigh, double &pref, double *const coeffs) const override
This utility function returns the type of parameterization and all of the parameters for the species.
void updateProperties(const double *tt, double *cp_R, double *h_RT, double *s_R) const override
Update the properties for this species, given a temperature polynomial.
double reportHf298(double *const h298=nullptr) const override
Report the 298 K Heat of Formation of the standard state of one species (J kmol-1)
void resetHf298() override
Restore the original heat of formation for this species.
void modifyOneHf298(const size_t k, const double Hf298New) override
Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1)
void updatePropertiesTemp(const double temp, double *cp_R, double *h_RT, double *s_R) const override
Compute the reference-state property of one species.
Abstract Base class for the thermodynamic manager for an individual species' reference state.
double m_Pref
Reference state pressure.
virtual void setRefPressure(double Pref)
Set the reference pressure [Pa].
virtual void getParameters(AnyMap &thermo) const
Store the parameters of the species thermo object such that an identical species thermo object could ...
double m_lowT
lowest valid temperature
virtual void setMinTemp(double Tmin)
Set the minimum temperature at which the thermo parameterization is valid.
double m_highT
Highest valid temperature.
virtual void setMaxTemp(double Tmax)
Set the maximum temperature at which the thermo parameterization is valid.
const double GasConstant
Universal Gas Constant [J/kmol/K].
Definition ct_defs.h:120
Namespace for the Cantera kernel.
Definition AnyMap.cpp:564
#define SHOMATE
Two regions of Shomate Polynomials.
#define SHOMATE2
Two regions of Shomate Polynomials.