Cantera  3.1.0a1
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IdealGasConstPressureReactor.cpp
1//! @file ConstPressureReactor.cpp A constant pressure 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/IdealGasConstPressureReactor.h"
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("IdealGasConstPressureReactor::setThermoMgr",
22 "Incompatible phase type provided");
23 }
25}
26
28{
29 if (m_thermo == 0) {
30 throw CanteraError("IdealGasConstPressureReactor::getState",
31 "Error: reactor is empty.");
32 }
33 m_thermo->restoreState(m_state);
34
35 // set the first component to the total mass
36 y[0] = m_thermo->density() * m_vol;
37
38 // set the second component to the temperature
39 y[1] = m_thermo->temperature();
40
41 // set components y+2 ... y+K+1 to the mass fractions Y_k of each species
42 m_thermo->getMassFractions(y+2);
43
44 // set the remaining components to the surface species
45 // coverages on the walls
47}
48
50{
52 m_hk.resize(m_nsp, 0.0);
53}
54
56{
57 // The components of y are [0] the total mass, [1] the temperature,
58 // [2...K+2) are the mass fractions of each species, and [K+2...] are the
59 // coverages of surface species on each wall.
60 m_mass = y[0];
61 m_thermo->setMassFractions_NoNorm(y+2);
62 m_thermo->setState_TP(y[1], m_pressure);
63 m_vol = m_mass / m_thermo->density();
64 updateConnected(false);
66}
67
68void IdealGasConstPressureReactor::eval(double time, double* LHS, double* RHS)
69{
70 double& dmdt = RHS[0]; // dm/dt (gas phase)
71 double& mcpdTdt = RHS[1]; // m * c_p * dT/dt
72 double* mdYdt = RHS + 2; // mass * dY/dt
73
74 dmdt = 0.0;
75 mcpdTdt = 0.0;
76
77 evalWalls(time);
78
79 m_thermo->restoreState(m_state);
80 const vector<double>& mw = m_thermo->molecularWeights();
81 const double* Y = m_thermo->massFractions();
82
83 evalSurfaces(LHS + m_nsp + 2, RHS + m_nsp + 2, m_sdot.data());
84 double mdot_surf = dot(m_sdot.begin(), m_sdot.end(), mw.begin());
85 dmdt += mdot_surf;
86
87 m_thermo->getPartialMolarEnthalpies(&m_hk[0]);
88
89 if (m_chem) {
90 m_kin->getNetProductionRates(&m_wdot[0]); // "omega dot"
91 }
92
93 // external heat transfer
94 mcpdTdt += m_Qdot;
95
96 for (size_t n = 0; n < m_nsp; n++) {
97 // heat release from gas phase and surface reactions
98 mcpdTdt -= m_wdot[n] * m_hk[n] * m_vol;
99 mcpdTdt -= m_sdot[n] * m_hk[n];
100 // production in gas phase and from surfaces
101 mdYdt[n] = (m_wdot[n] * m_vol + m_sdot[n]) * mw[n];
102 // dilution by net surface mass flux
103 mdYdt[n] -= Y[n] * mdot_surf;
104 //Assign left-hand side of dYdt ODE as total mass
105 LHS[n+2] = m_mass;
106 }
107
108 // add terms for outlets
109 for (auto outlet : m_outlet) {
110 dmdt -= outlet->massFlowRate(); // mass flow out of system
111 }
112
113 // add terms for inlets
114 for (auto inlet : m_inlet) {
115 double mdot = inlet->massFlowRate();
116 dmdt += mdot; // mass flow into system
117 mcpdTdt += inlet->enthalpy_mass() * mdot;
118 for (size_t n = 0; n < m_nsp; n++) {
119 double mdot_spec = inlet->outletSpeciesMassFlowRate(n);
120 // flow of species into system and dilution by other species
121 mdYdt[n] += mdot_spec - mdot * Y[n];
122 mcpdTdt -= m_hk[n] / mw[n] * mdot_spec;
123 }
124 }
125
126 if (m_energy) {
127 LHS[1] = m_mass * m_thermo->cp_mass();
128 } else {
129 RHS[1] = 0.0;
130 }
131}
132
134{
135 size_t k = speciesIndex(nm);
136 if (k != npos) {
137 return k + 2;
138 } else if (nm == "mass") {
139 return 0;
140 } else if (nm == "temperature") {
141 return 1;
142 } else {
143 return npos;
144 }
145}
146
148 if (k == 1) {
149 return "temperature";
150 } else {
152 }
153}
154
155}
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,...
Base class for exceptions thrown by Cantera classes.
string componentName(size_t k) override
Return the name of the solution component with index i.
void initialize(double t0=0.0) override
Initialize the reactor.
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.
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.
vector< double > m_hk
Species molar enthalpies.
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
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 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
virtual void getSurfaceInitialConditions(double *y)
Get initial conditions for SurfPhase objects attached to this reactor.
Definition Reactor.cpp:78
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.
virtual void getPartialMolarEnthalpies(double *hbar) const
Returns an array of partial molar enthalpies for the species in the mixture.
virtual void setState_TP(double t, double p)
Set the temperature (K) and pressure (Pa)
string type() const override
String indicating the thermodynamic model implemented.
double cp_mass() const
Specific heat at constant pressure. 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...