Cantera  3.1.0a1
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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
12
13namespace Cantera
14{
15
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 }
25}
26
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
51}
52
54{
56 m_uk.resize(m_nsp, 0.0);
57}
58
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);
70}
71
72void 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
138size_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
155 if (k == 2) {
156 return "temperature";
157 } else {
158 return Reactor::componentName(k);
159 }
160}
161
162
163}
Base class for kinetics managers and also contains the kineticsmgr module documentation (see Kinetics...
Header file for class ThermoPhase, the base class for phases with thermodynamic properties,...
Header file for base class WallBase.
Base class for exceptions thrown by Cantera classes.
double outletSpeciesMassFlowRate(size_t k)
Mass flow rate (kg/s) of outlet species k.
double enthalpy_mass()
specific enthalpy
double massFlowRate()
Mass flow rate (kg/s).
Definition FlowDevice.h:39
void setThermoMgr(ThermoPhase &thermo) override
Specify the mixture contained in the reactor.
void eval(double t, double *LHS, double *RHS) override
Evaluate the reactor governing equations.
size_t componentIndex(const string &nm) const override
Return the index in the solution vector for this reactor of the component named nm.
vector< double > m_uk
Species molar internal energies.
void getState(double *y) override
Get the the current state of the reactor.
string componentName(size_t k) override
Return the name of the solution component with index i.
void updateState(double *y) override
Set the state of the reactor to correspond to the state vector y.
void initialize(double t0=0.0) override
Initialize the reactor.
virtual void getNetProductionRates(double *wdot)
Species net production rates [kmol/m^3/s or kmol/m^2/s].
Definition Kinetics.cpp:363
void restoreState(const vector< double > &state)
Restore a state saved on a previous call to saveState.
Definition Phase.cpp:260
virtual void setMassFractions_NoNorm(const double *const y)
Set the mass fractions to the specified values without normalizing.
Definition Phase.cpp:355
void setState_TD(double t, double rho)
Set the internally stored temperature (K) and density (kg/m^3)
Definition Phase.cpp:377
double temperature() const
Temperature (K).
Definition Phase.h:562
const double * massFractions() const
Return a const pointer to the mass fraction array.
Definition Phase.h:442
const vector< double > & molecularWeights() const
Return a const reference to the internal vector of molecular weights.
Definition Phase.cpp:395
virtual double density() const
Density (kg/m^3).
Definition Phase.h:587
void getMassFractions(double *const y) const
Get the species mass fractions.
Definition Phase.cpp:471
FlowDevice & outlet(size_t n=0)
Return a reference to the n-th outlet FlowDevice connected to this reactor.
double m_pressure
Current pressure in the reactor [Pa].
FlowDevice & inlet(size_t n=0)
Return a reference to the n-th inlet FlowDevice connected to this reactor.
double m_vol
Current volume of the reactor [m^3].
size_t m_nsp
Number of homogeneous species in the mixture.
virtual void setThermoMgr(ThermoPhase &thermo)
Specify the mixture contained in the reactor.
virtual string componentName(size_t k)
Return the name of the solution component with index i.
Definition Reactor.cpp:467
virtual void evalSurfaces(double *LHS, double *RHS, double *sdot)
Evaluate terms related to surface reactions.
Definition Reactor.cpp:290
virtual void updateSurfaceState(double *y)
Update the state of SurfPhase objects attached to this reactor.
Definition Reactor.cpp:178
Kinetics * m_kin
Pointer to the homogeneous Kinetics object that handles the reactions.
Definition Reactor.h:283
vector< double > m_wdot
Species net molar production rates.
Definition Reactor.h:295
virtual void evalWalls(double t)
Evaluate terms related to Walls.
Definition Reactor.cpp:278
double m_Qdot
net heat transfer into the reactor, through walls [W]
Definition Reactor.h:287
double m_mass
total mass
Definition Reactor.h:289
vector< double > m_sdot
Production rates of gas phase species on surfaces [kmol/s].
Definition Reactor.h:293
double m_vdot
net rate of volume change from moving walls [m^3/s]
Definition Reactor.h:285
virtual void getSurfaceInitialConditions(double *y)
Get initial conditions for SurfPhase objects attached to this reactor.
Definition Reactor.cpp:78
void initialize(double t0=0.0) override
Initialize the reactor.
Definition Reactor.cpp:87
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:429
virtual void updateConnected(bool updatePressure)
Update the state information needed by connected reactors, flow devices, and reactor walls.
Definition Reactor.cpp:187
Base class for a phase with thermodynamic properties.
string type() const override
String indicating the thermodynamic model implemented.
virtual void getPartialMolarIntEnergies(double *ubar) const
Return an array of partial molar internal energies for the species in the mixture.
double cv_mass() const
Specific heat at constant volume. Units: J/kg/K.
double dot(InputIter x_begin, InputIter x_end, InputIter2 y_begin)
Function that calculates a templated inner product.
Definition utilities.h:82
Namespace for the Cantera kernel.
Definition AnyMap.cpp:564
const size_t npos
index returned by functions to indicate "no position"
Definition ct_defs.h:180
Various templated functions that carry out common vector and polynomial operations (see Templated Arr...