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IdealGasReactor.cpp
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1//! @file IdealGasReactor.cpp A zero-dimensional reactor
2
3// This file is part of Cantera. See License.txt in the top-level directory or
4// at https://cantera.org/license.txt for license and copyright information.
5
6#include "cantera/zeroD/IdealGasReactor.h"
7#include "cantera/zeroD/FlowDevice.h"
8#include "cantera/zeroD/Wall.h"
9#include "cantera/kinetics/Kinetics.h"
10#include "cantera/thermo/ThermoPhase.h"
11#include "cantera/base/utilities.h"
12
13 namespace Cantera
14{
15
16 void IdealGasReactor::setThermoMgr(ThermoPhase& thermo)
17{
18 //! @todo: Add a method to ThermoPhase that indicates whether a given
19 //! subclass is compatible with this reactor model
20 if (thermo.type() != "ideal-gas") {
21 throw CanteraError("IdealGasReactor::setThermoMgr",
22 "Incompatible phase type provided");
23 }
24 Reactor::setThermoMgr(thermo);
25}
26
27 void IdealGasReactor::getState(double* y)
28{
29 if (m_thermo == 0) {
30 throw CanteraError("IdealGasReactor::getState",
31 "Error: reactor is empty.");
32 }
33 m_thermo->restoreState(m_state);
34
35 // set the first component to the total mass
36 m_mass = m_thermo->density() * m_vol;
37 y[0] = m_mass;
38
39 // set the second component to the total volume
40 y[1] = m_vol;
41
42 // Set the third component to the temperature
43 y[2] = m_thermo->temperature();
44
45 // set components y+3 ... y+K+2 to the mass fractions of each species
46 m_thermo->getMassFractions(y+3);
47
48 // set the remaining components to the surface species
49 // coverages on the walls
50 getSurfaceInitialConditions(y + m_nsp + 3);
51}
52
53 void IdealGasReactor::initialize(double t0)
54{
55 Reactor::initialize(t0);
56 m_uk.resize(m_nsp, 0.0);
57}
58
59 void IdealGasReactor::updateState(double* y)
60{
61 // The components of y are [0] the total mass, [1] the total volume,
62 // [2] the temperature, [3...K+3] are the mass fractions of each species,
63 // and [K+3...] are the coverages of surface species on each wall.
64 m_mass = y[0];
65 m_vol = y[1];
66 m_thermo->setMassFractions_NoNorm(y+3);
67 m_thermo->setState_TD(y[2], m_mass / m_vol);
68 updateConnected(true);
69 updateSurfaceState(y + m_nsp + 3);
70}
71
72 void IdealGasReactor::eval(double time, double* LHS, double* RHS)
73{
74 double& dmdt = RHS[0]; // dm/dt (gas phase)
75 double& mcvdTdt = RHS[2]; // m * c_v * dT/dt
76 double* mdYdt = RHS + 3; // mass * dY/dt
77
78 evalWalls(time);
79 m_thermo->restoreState(m_state);
80 m_thermo->getPartialMolarIntEnergies(&m_uk[0]);
81 const vector<double>& mw = m_thermo->molecularWeights();
82 const double* Y = m_thermo->massFractions();
83
84 if (m_chem) {
85 m_kin->getNetProductionRates(&m_wdot[0]); // "omega dot"
86 }
87
88 evalSurfaces(LHS + m_nsp + 3, RHS + m_nsp + 3, m_sdot.data());
89 double mdot_surf = dot(m_sdot.begin(), m_sdot.end(), mw.begin());
90 dmdt += mdot_surf;
91
92 // compression work and external heat transfer
93 mcvdTdt += - m_pressure * m_vdot + m_Qdot;
94
95 for (size_t n = 0; n < m_nsp; n++) {
96 // heat release from gas phase and surface reactions
97 mcvdTdt -= m_wdot[n] * m_uk[n] * m_vol;
98 mcvdTdt -= m_sdot[n] * m_uk[n];
99 // production in gas phase and from surfaces
100 mdYdt[n] = (m_wdot[n] * m_vol + m_sdot[n]) * mw[n];
101 // dilution by net surface mass flux
102 mdYdt[n] -= Y[n] * mdot_surf;
103 //Assign left-hand side of dYdt ODE as total mass
104 LHS[n+3] = m_mass;
105 }
106
107 // add terms for outlets
108 for (auto outlet : m_outlet) {
109 double mdot = outlet->massFlowRate();
110 dmdt -= mdot; // mass flow out of system
111 mcvdTdt -= mdot * m_pressure * m_vol / m_mass; // flow work
112 }
113
114 // add terms for inlets
115 for (auto inlet : m_inlet) {
116 double mdot = inlet->massFlowRate();
117 dmdt += mdot; // mass flow into system
118 mcvdTdt += inlet->enthalpy_mass() * mdot;
119 for (size_t n = 0; n < m_nsp; n++) {
120 double mdot_spec = inlet->outletSpeciesMassFlowRate(n);
121 // flow of species into system and dilution by other species
122 mdYdt[n] += mdot_spec - mdot * Y[n];
123
124 // In combination with h_in*mdot_in, flow work plus thermal
125 // energy carried with the species
126 mcvdTdt -= m_uk[n] / mw[n] * mdot_spec;
127 }
128 }
129
130 RHS[1] = m_vdot;
131 if (m_energy) {
132 LHS[2] = m_mass * m_thermo->cv_mass();
133 } else {
134 RHS[2] = 0;
135 }
136}
137
138 size_t IdealGasReactor::componentIndex(const string& nm) const
139{
140 size_t k = speciesIndex(nm);
141 if (k != npos) {
142 return k + 3;
143 } else if (nm == "mass") {
144 return 0;
145 } else if (nm == "volume") {
146 return 1;
147 } else if (nm == "temperature") {
148 return 2;
149 } else {
150 return npos;
151 }
152}
153
154 string IdealGasReactor::componentName(size_t k) {
155 if (k == 2) {
156 return "temperature";
157 } else {
158 return Reactor::componentName(k);
159 }
160}
161
162
163}
FlowDevice.h
IdealGasReactor.h
Kinetics.h
Base class for kinetics managers and also contains the kineticsmgr module documentation (see Kinetics...
ThermoPhase.h
Header file for class ThermoPhase, the base class for phases with thermodynamic properties,...
Wall.h
Header file for base class WallBase.
Cantera::CanteraError
Base class for exceptions thrown by Cantera classes.
Definition ctexceptions.h:66
Cantera::FlowDevice::outletSpeciesMassFlowRate
double outletSpeciesMassFlowRate(size_t k)
Mass flow rate (kg/s) of outlet species k.
Definition FlowDevice.cpp:72
Cantera::FlowDevice::enthalpy_mass
double enthalpy_mass()
specific enthalpy
Definition FlowDevice.cpp:84
Cantera::FlowDevice::massFlowRate
double massFlowRate()
Mass flow rate (kg/s).
Definition FlowDevice.h:39
Cantera::IdealGasReactor::setThermoMgr
void setThermoMgr(ThermoPhase &thermo) override
Specify the mixture contained in the reactor.
Definition IdealGasReactor.cpp:16
Cantera::IdealGasReactor::eval
void eval(double t, double *LHS, double *RHS) override
Evaluate the reactor governing equations.
Definition IdealGasReactor.cpp:72
Cantera::IdealGasReactor::componentIndex
size_t componentIndex(const string &nm) const override
Return the index in the solution vector for this reactor of the component named nm.
Definition IdealGasReactor.cpp:138
Cantera::IdealGasReactor::m_uk
vector< double > m_uk
Species molar internal energies.
Definition IdealGasReactor.h:47
Cantera::IdealGasReactor::getState
void getState(double *y) override
Get the the current state of the reactor.
Definition IdealGasReactor.cpp:27
Cantera::IdealGasReactor::componentName
string componentName(size_t k) override
Return the name of the solution component with index i.
Definition IdealGasReactor.cpp:154
Cantera::IdealGasReactor::updateState
void updateState(double *y) override
Set the state of the reactor to correspond to the state vector y.
Definition IdealGasReactor.cpp:59
Cantera::IdealGasReactor::initialize
void initialize(double t0=0.0) override
Initialize the reactor.
Definition IdealGasReactor.cpp:53
Cantera::Kinetics::getNetProductionRates
virtual void getNetProductionRates(double *wdot)
Species net production rates [kmol/m^3/s or kmol/m^2/s].
Definition Kinetics.cpp:435
Cantera::Phase::restoreState
void restoreState(const vector< double > &state)
Restore a state saved on a previous call to saveState.
Definition Phase.cpp:275
Cantera::Phase::setMassFractions_NoNorm
virtual void setMassFractions_NoNorm(const double *const y)
Set the mass fractions to the specified values without normalizing.
Definition Phase.cpp:370
Cantera::Phase::setState_TD
void setState_TD(double t, double rho)
Set the internally stored temperature (K) and density (kg/m^3)
Definition Phase.cpp:444
Cantera::Phase::temperature
double temperature() const
Temperature (K).
Definition Phase.h:662
Cantera::Phase::massFractions
const double * massFractions() const
Return a const pointer to the mass fraction array.
Definition Phase.h:535
Cantera::Phase::molecularWeights
const vector< double > & molecularWeights() const
Return a const reference to the internal vector of molecular weights.
Definition Phase.cpp:501
Cantera::Phase::density
virtual double density() const
Density (kg/m^3).
Definition Phase.h:687
Cantera::Phase::getMassFractions
void getMassFractions(double *const y) const
Get the species mass fractions.
Definition Phase.cpp:584
Cantera::ReactorBase::outlet
FlowDevice & outlet(size_t n=0)
Return a reference to the n-th outlet FlowDevice connected to this reactor.
Definition ReactorBase.cpp:114
Cantera::ReactorBase::m_pressure
double m_pressure
Current pressure in the reactor [Pa].
Definition ReactorBase.h:259
Cantera::ReactorBase::inlet
FlowDevice & inlet(size_t n=0)
Return a reference to the n-th inlet FlowDevice connected to this reactor.
Definition ReactorBase.cpp:110
Cantera::ReactorBase::m_vol
double m_vol
Current volume of the reactor [m^3].
Definition ReactorBase.h:256
Cantera::ReactorBase::m_nsp
size_t m_nsp
Number of homogeneous species in the mixture.
Definition ReactorBase.h:253
Cantera::ReactorBase::setThermoMgr
virtual void setThermoMgr(ThermoPhase &thermo)
Specify the mixture contained in the reactor.
Definition ReactorBase.cpp:20
Cantera::Reactor::componentName
virtual string componentName(size_t k)
Return the name of the solution component with index i.
Definition Reactor.cpp:468
Cantera::Reactor::evalSurfaces
virtual void evalSurfaces(double *LHS, double *RHS, double *sdot)
Evaluate terms related to surface reactions.
Definition Reactor.cpp:287
Cantera::Reactor::updateSurfaceState
virtual void updateSurfaceState(double *y)
Update the state of SurfPhase objects attached to this reactor.
Definition Reactor.cpp:175
Cantera::Reactor::m_kin
Kinetics * m_kin
Pointer to the homogeneous Kinetics object that handles the reactions.
Definition Reactor.h:277
Cantera::Reactor::m_wdot
vector< double > m_wdot
Species net molar production rates.
Definition Reactor.h:289
Cantera::Reactor::evalWalls
virtual void evalWalls(double t)
Evaluate terms related to Walls.
Definition Reactor.cpp:275
Cantera::Reactor::m_Qdot
double m_Qdot
net heat transfer into the reactor, through walls [W]
Definition Reactor.h:281
Cantera::Reactor::m_mass
double m_mass
total mass
Definition Reactor.h:283
Cantera::Reactor::m_sdot
vector< double > m_sdot
Production rates of gas phase species on surfaces [kmol/s].
Definition Reactor.h:287
Cantera::Reactor::m_vdot
double m_vdot
net rate of volume change from moving walls [m^3/s]
Definition Reactor.h:279
Cantera::Reactor::getSurfaceInitialConditions
virtual void getSurfaceInitialConditions(double *y)
Get initial conditions for SurfPhase objects attached to this reactor.
Definition Reactor.cpp:75
Cantera::Reactor::initialize
void initialize(double t0=0.0) override
Initialize the reactor.
Definition Reactor.cpp:84
Cantera::Reactor::speciesIndex
virtual size_t speciesIndex(const string &nm) const
Return the index in the solution vector for this reactor of the species named nm, in either the homog...
Definition Reactor.cpp:430
Cantera::Reactor::updateConnected
virtual void updateConnected(bool updatePressure)
Update the state information needed by connected reactors, flow devices, and reactor walls.
Definition Reactor.cpp:184
Cantera::ThermoPhase
Base class for a phase with thermodynamic properties.
Definition ThermoPhase.h:390
Cantera::ThermoPhase::type
string type() const override
String indicating the thermodynamic model implemented.
Definition ThermoPhase.h:399
Cantera::ThermoPhase::getPartialMolarIntEnergies
virtual void getPartialMolarIntEnergies(double *ubar) const
Return an array of partial molar internal energies for the species in the mixture.
Definition ThermoPhase.h:836
Cantera::ThermoPhase::cv_mass
double cv_mass() const
Specific heat at constant volume. Units: J/kg/K.
Definition ThermoPhase.h:1068
Cantera::dot
double dot(InputIter x_begin, InputIter x_end, InputIter2 y_begin)
Function that calculates a templated inner product.
Definition utilities.h:82
Cantera
Namespace for the Cantera kernel.
Definition AnyMap.cpp:564
Cantera::npos
const size_t npos
index returned by functions to indicate "no position"
Definition ct_defs.h:195
utilities.h
Various templated functions that carry out common vector and polynomial operations (see Templated Arr...