Cantera 2.6.0
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
13using namespace std;
14
15namespace Cantera
16{
17
19{
20 //! @todo: Add a method to ThermoPhase that indicates whether a given
21 //! subclass is compatible with this reactor model
22 if (thermo.type() != "IdealGas") {
23 throw CanteraError("IdealGasConstPressureReactor::setThermoMgr",
24 "Incompatible phase type provided");
25 }
27}
28
30{
31 if (m_thermo == 0) {
32 throw CanteraError("IdealGasConstPressureReactor::getState",
33 "Error: reactor is empty.");
34 }
35 m_thermo->restoreState(m_state);
36
37 // set the first component to the total mass
38 y[0] = m_thermo->density() * m_vol;
39
40 // set the second component to the temperature
41 y[1] = m_thermo->temperature();
42
43 // set components y+2 ... y+K+1 to the mass fractions Y_k of each species
44 m_thermo->getMassFractions(y+2);
45
46 // set the remaining components to the surface species
47 // coverages on the walls
49}
50
52{
54 m_hk.resize(m_nsp, 0.0);
55}
56
58{
59 // The components of y are [0] the total mass, [1] the temperature,
60 // [2...K+2) are the mass fractions of each species, and [K+2...] are the
61 // coverages of surface species on each wall.
62 m_mass = y[0];
63 m_thermo->setMassFractions_NoNorm(y+2);
64 m_thermo->setState_TP(y[1], m_pressure);
65 m_vol = m_mass / m_thermo->density();
66 updateConnected(false);
68}
69
70void IdealGasConstPressureReactor::eval(double time, double* LHS, double* RHS)
71{
72 double& dmdt = RHS[0]; // dm/dt (gas phase)
73 double& mcpdTdt = RHS[1]; // m * c_p * dT/dt
74 double* mdYdt = RHS + 2; // mass * dY/dt
75
76 dmdt = 0.0;
77 mcpdTdt = 0.0;
78
79 evalWalls(time);
80
81 m_thermo->restoreState(m_state);
82 const vector_fp& mw = m_thermo->molecularWeights();
83 const double* Y = m_thermo->massFractions();
84
85 evalSurfaces(LHS + m_nsp + 2, RHS + m_nsp + 2, m_sdot.data());
86 double mdot_surf = dot(m_sdot.begin(), m_sdot.end(), mw.begin());
87 dmdt += mdot_surf;
88
89 m_thermo->getPartialMolarEnthalpies(&m_hk[0]);
90
91 if (m_chem) {
92 m_kin->getNetProductionRates(&m_wdot[0]); // "omega dot"
93 }
94
95 // external heat transfer
96 mcpdTdt += m_Qdot;
97
98 for (size_t n = 0; n < m_nsp; n++) {
99 // heat release from gas phase and surface reactions
100 mcpdTdt -= m_wdot[n] * m_hk[n] * m_vol;
101 mcpdTdt -= m_sdot[n] * m_hk[n];
102 // production in gas phase and from surfaces
103 mdYdt[n] = (m_wdot[n] * m_vol + m_sdot[n]) * mw[n];
104 // dilution by net surface mass flux
105 mdYdt[n] -= Y[n] * mdot_surf;
106 //Assign left-hand side of dYdt ODE as total mass
107 LHS[n+2] = m_mass;
108 }
109
110 // add terms for outlets
111 for (auto outlet : m_outlet) {
112 dmdt -= outlet->massFlowRate(); // mass flow out of system
113 }
114
115 // add terms for inlets
116 for (auto inlet : m_inlet) {
117 double mdot = inlet->massFlowRate();
118 dmdt += mdot; // mass flow into system
119 mcpdTdt += inlet->enthalpy_mass() * mdot;
120 for (size_t n = 0; n < m_nsp; n++) {
121 double mdot_spec = inlet->outletSpeciesMassFlowRate(n);
122 // flow of species into system and dilution by other species
123 mdYdt[n] += mdot_spec - mdot * Y[n];
124 mcpdTdt -= m_hk[n] / mw[n] * mdot_spec;
125 }
126 }
127
128 if (m_energy) {
129 LHS[1] = m_mass * m_thermo->cp_mass();
130 } else {
131 RHS[1] = 0.0;
132 }
133}
134
136{
137 size_t k = speciesIndex(nm);
138 if (k != npos) {
139 return k + 2;
140 } else if (nm == "mass") {
141 return 0;
142 } else if (nm == "temperature") {
143 return 1;
144 } else {
145 return npos;
146 }
147}
148
150 if (k == 1) {
151 return "temperature";
152 } else {
154 }
155}
156
157}
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.
Definition: ctexceptions.h:61
std::string componentName(size_t k)
Return the name of the solution component with index i.
virtual void initialize(doublereal t0=0.0)
Initialize the reactor.
double outletSpeciesMassFlowRate(size_t k)
Mass flow rate (kg/s) of outlet species k.
Definition: FlowDevice.cpp:59
double enthalpy_mass()
specific enthalpy
Definition: FlowDevice.cpp:71
double massFlowRate()
Mass flow rate (kg/s).
Definition: FlowDevice.h:48
virtual size_t componentIndex(const std::string &nm) const
Return the index in the solution vector for this reactor of the component named nm.
virtual void updateState(doublereal *y)
Set the state of the reactor to correspond to the state vector y.
virtual void eval(double t, double *LHS, double *RHS)
Evaluate the reactor governing equations.
virtual void getState(doublereal *y)
Get the the current state of the reactor.
std::string componentName(size_t k)
Return the name of the solution component with index i.
virtual void initialize(doublereal t0=0.0)
Initialize the reactor.
virtual void setThermoMgr(ThermoPhase &thermo)
Specify the mixture contained in the reactor.
vector_fp m_hk
Species molar enthalpies.
virtual void getNetProductionRates(doublereal *wdot)
Species net production rates [kmol/m^3/s or kmol/m^2/s].
Definition: Kinetics.cpp:484
virtual void setMassFractions_NoNorm(const double *const y)
Set the mass fractions to the specified values without normalizing.
Definition: Phase.cpp:405
const vector_fp & molecularWeights() const
Return a const reference to the internal vector of molecular weights.
Definition: Phase.cpp:509
const double * massFractions() const
Return a const pointer to the mass fraction array.
Definition: Phase.h:532
virtual double density() const
Density (kg/m^3).
Definition: Phase.h:679
doublereal temperature() const
Temperature (K).
Definition: Phase.h:654
void restoreState(const vector_fp &state)
Restore a state saved on a previous call to saveState.
Definition: Phase.cpp:310
void getMassFractions(double *const y) const
Get the species mass fractions.
Definition: Phase.cpp:585
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].
Definition: ReactorBase.h:263
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].
Definition: ReactorBase.h:260
size_t m_nsp
Number of homogeneous species in the mixture.
Definition: ReactorBase.h:257
virtual void setThermoMgr(ThermoPhase &thermo)
Specify the mixture contained in the reactor.
Definition: ReactorBase.cpp:27
virtual void evalSurfaces(double *LHS, double *RHS, double *sdot)
Evaluate terms related to surface reactions.
Definition: Reactor.cpp:279
virtual void updateSurfaceState(double *y)
Update the state of SurfPhase objects attached to this reactor.
Definition: Reactor.cpp:175
Kinetics * m_kin
Pointer to the homogeneous Kinetics object that handles the reactions.
Definition: Reactor.h:216
virtual void evalWalls(double t)
Evaluate terms related to Walls.
Definition: Reactor.cpp:267
double m_Qdot
net heat transfer into the reactor, through walls [W]
Definition: Reactor.h:225
doublereal m_mass
total mass
Definition: Reactor.h:227
vector_fp m_sdot
Production rates of gas phase species on surfaces [kmol/s].
Definition: Reactor.h:231
virtual void getSurfaceInitialConditions(double *y)
Get initial conditions for SurfPhase objects attached to this reactor.
Definition: Reactor.cpp:75
virtual size_t speciesIndex(const std::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:340
vector_fp m_wdot
Species net molar production rates.
Definition: Reactor.h:233
virtual void updateConnected(bool updatePressure)
Update the state information needed by connected reactors and flow devices.
Definition: Reactor.cpp:184
Base class for a phase with thermodynamic properties.
Definition: ThermoPhase.h:102
virtual void setState_TP(doublereal t, doublereal p)
Set the temperature (K) and pressure (Pa)
virtual void getPartialMolarEnthalpies(doublereal *hbar) const
Returns an array of partial molar enthalpies for the species in the mixture.
Definition: ThermoPhase.h:521
doublereal cp_mass() const
Specific heat at constant pressure. Units: J/kg/K.
Definition: ThermoPhase.h:768
virtual std::string type() const
String indicating the thermodynamic model implemented.
Definition: ThermoPhase.h:113
Namespace for the Cantera kernel.
Definition: AnyMap.h:29
const size_t npos
index returned by functions to indicate "no position"
Definition: ct_defs.h:192
doublereal dot(InputIter x_begin, InputIter x_end, InputIter2 y_begin)
Function that calculates a templated inner product.
Definition: utilities.h:77
std::vector< double > vector_fp
Turn on the use of stl vectors for the basic array type within cantera Vector of doubles.
Definition: ct_defs.h:184
Various templated functions that carry out common vector operations (see Templated Utility Functions)...