Cantera  2.4.0
FixedChemPotSSTP.cpp
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1 /**
2  * @file FixedChemPotSSTP.cpp
3  * Definition file for the FixedChemPotSSTP class, which represents a fixed-composition
4  * incompressible substance with a constant chemical potential (see \ref thermoprops and
5  * class \link Cantera::FixedChemPotSSTP FixedChemPotSSTP\endlink)
6  */
7 
8 // This file is part of Cantera. See License.txt in the top-level directory or
9 // at http://www.cantera.org/license.txt for license and copyright information.
10 
15 #include "cantera/base/ctml.h"
17 
18 namespace Cantera
19 {
20 
21 // ---- Constructors -------
22 
24  chemPot_(0.0)
25 {
26 }
27 
28 FixedChemPotSSTP::FixedChemPotSSTP(const std::string& infile, const std::string& id_) :
29  chemPot_(0.0)
30 {
31  initThermoFile(infile, id_);
32 }
33 FixedChemPotSSTP::FixedChemPotSSTP(XML_Node& xmlphase, const std::string& id_) :
34  chemPot_(0.0)
35 {
36  importPhase(xmlphase, this);
37 }
38 
39 FixedChemPotSSTP::FixedChemPotSSTP(const std::string& Ename, doublereal val) :
40  chemPot_(0.0)
41 {
42  std::string pname = Ename + "Fixed";
43  setID(pname);
44  setName(pname);
45  setNDim(3);
46  addElement(Ename);
47  auto sp = make_shared<Species>(pname, parseCompString(Ename + ":1.0"));
48  double c[4] = {298.15, val, 0.0, 0.0};
49  shared_ptr<SpeciesThermoInterpType> stit(
50  newSpeciesThermoInterpType("const_cp", 0.1, 1e30, OneAtm, c));
51  sp->thermo = stit;
52  addSpecies(sp);
53  initThermo();
54  m_p0 = OneAtm;
55  m_tlast = 298.15;
57 
58  // Create an XML_Node entry for this species
59  XML_Node s("species", 0);
60  s.addAttribute("name", pname);
61  std::string aaS = Ename + ":1";
62  s.addChild("atomArray", aaS);
63  XML_Node& tt = s.addChild("thermo");
64  XML_Node& ss = tt.addChild("Simple");
65  ss.addAttribute("Pref", "1 bar");
66  ss.addAttribute("Tmax", "5000.");
67  ss.addAttribute("Tmin", "100.");
68  ss.addChild("t0", "298.15");
69  ss.addChild("cp0", "0.0");
70  ss.addChild("h", fmt::format("{}", val));
71  ss.addChild("s", "0.0");
72  saveSpeciesData(0, &s);
73 }
74 
75 // ----- Mechanical Equation of State ------
76 
77 doublereal FixedChemPotSSTP::pressure() const
78 {
79  return m_press;
80 }
81 
83 {
84  m_press = p;
85 }
86 
88 {
89  return 0.0;
90 }
91 
93 {
94  return 0.0;
95 }
96 
97 // ---- Chemical Potentials and Activities ----
98 
100 {
101  c[0] = 1.0;
102 }
103 
104 doublereal FixedChemPotSSTP::standardConcentration(size_t k) const
105 {
106  return 1.0;
107 }
108 
109 doublereal FixedChemPotSSTP::logStandardConc(size_t k) const
110 {
111  return 0.0;
112 }
113 
114 // ---- Partial Molar Properties of the Solution ----
115 
116 void FixedChemPotSSTP::getPartialMolarVolumes(doublereal* vbar) const
117 {
118  vbar[0] = 0.0;
119 }
120 
121 // Properties of the Standard State of the Species in the Solution
122 
124 {
125  mu0[0] = chemPot_;
126 }
127 
128 void FixedChemPotSSTP::getEnthalpy_RT(doublereal* hrt) const
129 {
130  hrt[0] = chemPot_ / RT();
131 }
132 
133 void FixedChemPotSSTP::getEntropy_R(doublereal* sr) const
134 {
135  sr[0] = 0.0;
136 }
137 
138 void FixedChemPotSSTP::getGibbs_RT(doublereal* grt) const
139 {
140  grt[0] = chemPot_ / RT();
141 }
142 
143 void FixedChemPotSSTP::getCp_R(doublereal* cpr) const
144 {
145  cpr[0] = 0.0;
146 }
147 
148 void FixedChemPotSSTP::getIntEnergy_RT(doublereal* urt) const
149 {
150  urt[0] = chemPot_;
151 }
152 
153 void FixedChemPotSSTP::getStandardVolumes(doublereal* vbar) const
154 {
155  vbar[0] = 0.0;
156 }
157 
158 // ---- Thermodynamic Values for the Species Reference States ----
159 
160 void FixedChemPotSSTP::getIntEnergy_RT_ref(doublereal* urt) const
161 {
162  urt[0] = chemPot_;
163 }
164 
165 void FixedChemPotSSTP::getEnthalpy_RT_ref(doublereal* hrt) const
166 {
167  hrt[0] = chemPot_ / RT();
168 }
169 
170 void FixedChemPotSSTP::getEntropy_R_ref(doublereal* sr) const
171 {
172  sr[0] = 0.0;
173 }
174 
175 void FixedChemPotSSTP::getGibbs_RT_ref(doublereal* grt) const
176 {
177  grt[0] = chemPot_ / RT();
178 }
179 
180 void FixedChemPotSSTP::getGibbs_ref(doublereal* g) const
181 {
182  g[0] = chemPot_;
183 }
184 
185 void FixedChemPotSSTP::getCp_R_ref(doublereal* cpr) const
186 {
187  cpr[0] = 0.0;
188 }
189 
190 // ---- Initialization and Internal functions
191 
192 void FixedChemPotSSTP::initThermoXML(XML_Node& phaseNode, const std::string& id_)
193 {
194  // Find the Thermo XML node
195  if (!phaseNode.hasChild("thermo")) {
196  throw CanteraError("FixedChemPotSSTP::initThermoXML", "no thermo XML node");
197  }
198  XML_Node& tnode = phaseNode.child("thermo");
199  std::string model = tnode["model"];
200  if (model != "StoichSubstance" && model != "FixedChemPot" && model != "StoichSubstanceSSTP") {
201  throw CanteraError("FixedChemPotSSTP::initThermoXML()",
202  "thermo model attribute must be FixedChemPot or StoichSubstance or StoichSubstanceSSTP");
203  }
204 
205  SingleSpeciesTP::initThermoXML(phaseNode, id_);
206  if (model == "FixedChemPot") {
207  double val = getFloat(tnode, "chemicalPotential", "toSI");
208  chemPot_ = val;
209  } else {
210  _updateThermo();
211  chemPot_ = (m_h0_RT - m_s0_R) * RT();
212  }
213 }
214 
215 void FixedChemPotSSTP::setParameters(int n, doublereal* const c)
216 {
217  chemPot_ = c[0];
218 }
219 
220 void FixedChemPotSSTP::getParameters(int& n, doublereal* const c) const
221 {
222  n = 1;
223  c[0] = chemPot_;
224 }
225 
227 {
228  std::string model = eosdata["model"];
229  if (model != "StoichSubstance" && model != "FixedChemPot" && model != "StoichSubstanceSSTP") {
230  throw CanteraError("FixedChemPotSSTP::setParametersFromXML",
231  "thermo model attribute must be FixedChemPot or StoichSubstance or StoichSubstanceSSTP");
232  }
233  if (model == "FixedChemPotSSTP") {
234  doublereal val = getFloat(eosdata, "chemicalPotential", "toSI");
235  chemPot_ = val;
236  }
237 }
238 
240 {
241  chemPot_ = chemPot;
242 }
243 
244 }
virtual void getEnthalpy_RT(doublereal *hrt) const
Get the nondimensional Enthalpy functions for the species at their standard states at the current T a...
virtual void getEnthalpy_RT_ref(doublereal *hrt) const
Returns the vector of nondimensional enthalpies of the reference state at the current temperature of ...
virtual void getEntropy_R(doublereal *sr) const
Get the array of nondimensional Entropy functions for the standard state species at the current T and...
CTML ("Cantera Markup Language") is the variant of XML that Cantera uses to store data...
virtual void getParameters(int &n, doublereal *const c) const
Get the equation of state parameters in a vector.
virtual doublereal thermalExpansionCoeff() const
Return the volumetric thermal expansion coefficient. Units: 1/K.
double m_h0_RT
Dimensionless enthalpy at the (mtlast, m_p0)
const doublereal OneAtm
One atmosphere [Pa].
Definition: ct_defs.h:69
SpeciesThermoInterpType * newSpeciesThermoInterpType(int type, double tlow, double thigh, double pref, const double *coeffs)
Create a new SpeciesThermoInterpType object given a corresponding constant.
doublereal chemPot_
Value of the chemical potential of the bath species.
virtual void initThermo()
Initialize the ThermoPhase object after all species have been set up.
Headers for the factory class that can create known ThermoPhase objects (see Thermodynamic Properties...
virtual bool addSpecies(shared_ptr< Species > spec)
virtual void setParametersFromXML(const XML_Node &eosdata)
Set equation of state parameter values from XML entries.
Class XML_Node is a tree-based representation of the contents of an XML file.
Definition: xml.h:97
virtual void initThermoXML(XML_Node &phaseNode, const std::string &id)
Import and initialize a ThermoPhase object using an XML tree.
virtual doublereal standardConcentration(size_t k=0) const
Return the standard concentration for the kth species.
virtual void setPressure(doublereal p)
Set the pressure at constant temperature. Units: Pa.
virtual doublereal pressure() const
Report the Pressure. Units: Pa.
void saveSpeciesData(const size_t k, const XML_Node *const data)
Store a reference pointer to the XML tree containing the species data for this phase.
virtual void getIntEnergy_RT_ref(doublereal *urt) const
Returns the vector of nondimensional internal Energies of the reference state at the current temperat...
doublereal m_tlast
last value of the temperature processed by reference state
Definition: ThermoPhase.h:1643
virtual doublereal isothermalCompressibility() const
Returns the isothermal compressibility. Units: 1/Pa.
doublereal RT() const
Return the Gas Constant multiplied by the current temperature.
Definition: ThermoPhase.h:748
Pure Virtual Base class for individual species reference state thermodynamic managers and text for th...
void setName(const std::string &nm)
Sets the string name for the phase.
Definition: Phase.cpp:83
virtual void getActivityConcentrations(doublereal *c) const
This method returns an array of generalized concentrations.
virtual void getStandardChemPotentials(doublereal *mu0) const
Get the array of chemical potentials at unit activity for the species at their standard states at the...
virtual void getGibbs_RT(doublereal *grt) const
Get the nondimensional Gibbs functions for the species in their standard states at the current T and ...
virtual void getGibbs_RT_ref(doublereal *grt) const
Returns the vector of nondimensional Gibbs Free Energies of the reference state at the current temper...
double m_s0_R
Dimensionless entropy at the (mtlast, m_p0)
FixedChemPotSSTP()
Default constructor for the FixedChemPotSSTP class.
Base class for exceptions thrown by Cantera classes.
Definition: ctexceptions.h:65
virtual void getEntropy_R_ref(doublereal *er) const
Returns the vector of nondimensional entropies of the reference state at the current temperature of t...
void importPhase(XML_Node &phase, ThermoPhase *th)
Import a phase information into an empty ThermoPhase object.
void addAttribute(const std::string &attrib, const std::string &value)
Add or modify an attribute of the current node.
Definition: xml.cpp:474
void setChemicalPotential(doublereal chemPot)
Function to set the chemical potential directly.
bool hasChild(const std::string &ch) const
Tests whether the current node has a child node with a particular name.
Definition: xml.cpp:536
XML_Node & child(const size_t n) const
Return a changeable reference to the n&#39;th child of the current node.
Definition: xml.cpp:546
void setNDim(size_t ndim)
Set the number of spatial dimensions (1, 2, or 3).
Definition: Phase.h:592
compositionMap parseCompString(const std::string &ss, const std::vector< std::string > &names)
Parse a composition string into a map consisting of individual key:composition pairs.
Definition: stringUtils.cpp:60
Header for factory functions to build instances of classes that manage the standard-state thermodynam...
virtual void getCp_R_ref(doublereal *cprt) const
Returns the vector of nondimensional constant pressure heat capacities of the reference state at the ...
size_t addElement(const std::string &symbol, doublereal weight=-12345.0, int atomicNumber=0, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS)
Add an element.
Definition: Phase.cpp:629
virtual void initThermoXML(XML_Node &phaseNode, const std::string &id)
Import and initialize a ThermoPhase object using an XML tree.
virtual void getIntEnergy_RT(doublereal *urt) const
Returns the vector of nondimensional Internal Energies of the standard state species at the current T...
virtual void getCp_R(doublereal *cpr) const
Get the nondimensional Heat Capacities at constant pressure for the species standard states at the cu...
virtual void getStandardVolumes(doublereal *vbar) const
Get the molar volumes of each species in their standard states at the current T and P of the solution...
Contains declarations for string manipulation functions within Cantera.
doublereal getFloat(const XML_Node &parent, const std::string &name, const std::string &type)
Get a floating-point value from a child element.
Definition: ctml.cpp:164
Header file for the FixedChemPotSSTP class, which represents a fixed-composition incompressible subst...
virtual void setParameters(int n, doublereal *const c)
Set the equation of state parameters.
doublereal m_press
The current pressure of the solution (Pa). It gets initialized to 1 atm.
void setID(const std::string &id)
Set the string id for the phase.
Definition: Phase.cpp:73
virtual doublereal logStandardConc(size_t k=0) const
Natural logarithm of the standard concentration of the kth species.
virtual void initThermoFile(const std::string &inputFile, const std::string &id)
Namespace for the Cantera kernel.
Definition: AnyMap.cpp:8
virtual void getPartialMolarVolumes(doublereal *vbar) const
Get the species partial molar volumes. Units: m^3/kmol.
virtual void getGibbs_ref(doublereal *g) const
Returns the vector of the Gibbs function of the reference state at the current temperature of the sol...