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Lots more work on melting curves, can now make pretty phase diagram for water including the melting line

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This commit is contained in:
Ian Bell
2014-08-10 19:28:04 +02:00
parent 51b34dcdbe
commit 36d601490f
12 changed files with 160 additions and 50 deletions
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6
dev/fluids/Water.json
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@@ -55,9 +55,9 @@
"T_max": 251.165,
"T_min": 273.16,
"a": [
-1195393.37e-6,
-80818.3159e-6,
-3338.2686e-6
-1195393.37,
-80818.3159,
-3338.2686
],
"p_0": 611.657,
"t": [

12
include/Ancillaries.h
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@@ -114,7 +114,7 @@ public:
struct MeltingLinePiecewiseSimonSegment
{
long double T_0, a, c, p_0, T_max, T_min;
long double T_0, a, c, p_0, T_max, T_min, p_min, p_max;
};
struct MeltingLinePiecewiseSimonData
{
@@ -123,7 +123,15 @@ struct MeltingLinePiecewiseSimonData
struct MeltingLinePiecewisePolynomialInTrSegment
{
std::vector<long double> a, t;
long double T_0, p_0, T_max, T_min;
long double T_0, p_0, T_max, T_min, p_min, p_max;
long double evaluate(long double T)
{
long double summer = 0;
for (std::size_t i =0; i < a.size(); ++i){
summer += a[i]*(pow(T/T_0,t[i])-1);
}
return p_0*(1+summer);
}
};
struct MeltingLinePiecewisePolynomialInTrData
{

5
src/AbstractState.cpp
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@@ -186,6 +186,11 @@ double AbstractState::trivial_keyed_output(int key)
double AbstractState::keyed_output(int key)
{
if (get_debug_level()>=50) std::cout << format("AbstractState: keyed_output called for %s ",get_parameter_information(key,"short").c_str()) << std::endl;
// Handle trivial inputs
if (is_trivial_parameter(key))
{
return trivial_keyed_output(key);
}
switch (key)
{
case iQ:

123
src/Backends/Helmholtz/Fluids/Ancillaries.cpp
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@@ -1,5 +1,13 @@
#include "Ancillaries.h"
#include "DataStructures.h"
#include "AbstractState.h"
#if defined(ENABLE_CATCH)
#include "crossplatform_shared_ptr.h"
#include "catch.hpp"
#endif
namespace CoolProp{
@@ -103,20 +111,29 @@ double SaturationAncillaryFunction::invert(double value)
void MeltingLineVariables::set_limits(void)
{
if (type == MELTING_LINE_SIMON_TYPE){
MeltingLinePiecewiseSimonSegment &partmin = simon.parts[0];
MeltingLinePiecewiseSimonSegment &partmax = simon.parts[simon.parts.size()-1];
Tmin = partmin.T_0;
Tmax = partmax.T_max;
pmin = partmin.p_0;
pmax = evaluate(iP, iT, Tmax);
// Fill in the min and max pressures for each part
for (std::size_t i = 0; i < simon.parts.size(); ++i){
MeltingLinePiecewiseSimonSegment &part = simon.parts[i];
part.p_min = part.p_0 + part.a*(pow(part.T_min/part.T_0,part.c)-1);
part.p_max = part.p_0 + part.a*(pow(part.T_max/part.T_0,part.c)-1);
}
pmin = simon.parts.front().p_min;
pmax = simon.parts.back().p_max;
Tmin = simon.parts.front().T_min;
Tmax = simon.parts.back().T_max;
}
else if (type == MELTING_LINE_POLYNOMIAL_IN_TR_TYPE){
MeltingLinePiecewisePolynomialInTrSegment &partmin = polynomial_in_Tr.parts[0];
MeltingLinePiecewisePolynomialInTrSegment &partmax = polynomial_in_Tr.parts[polynomial_in_Tr.parts.size() - 1];
Tmin = partmin.T_0;
Tmax = partmax.T_max;
pmin = partmin.p_0;
pmax = evaluate(iP, iT, Tmax);
// Fill in the min and max pressures for each part
for (std::size_t i = 0; i < polynomial_in_Tr.parts.size(); ++i){
MeltingLinePiecewisePolynomialInTrSegment &part = polynomial_in_Tr.parts[i];
part.p_min = part.evaluate(part.T_min);
part.p_max = part.evaluate(part.T_max);
}
Tmin = polynomial_in_Tr.parts.front().T_min;
pmin = polynomial_in_Tr.parts.front().p_min;
Tmax = polynomial_in_Tr.parts.back().T_max;
pmax = polynomial_in_Tr.parts.back().p_max;
}
else if (type == MELTING_LINE_POLYNOMIAL_IN_THETA_TYPE){
MeltingLinePiecewisePolynomialInThetaSegment &partmin = polynomial_in_Theta.parts[0];
@@ -124,7 +141,7 @@ void MeltingLineVariables::set_limits(void)
Tmin = partmin.T_0;
Tmax = partmax.T_max;
pmin = partmin.p_0;
pmax = evaluate(iP, iT, Tmax);
//pmax = evaluate(iP, iT, Tmax);
}
else{
throw ValueError("only Simon supported now");
@@ -151,11 +168,7 @@ long double MeltingLineVariables::evaluate(int OF, int GIVEN, long double value)
for (std::size_t i = 0; i < polynomial_in_Tr.parts.size(); ++i){
MeltingLinePiecewisePolynomialInTrSegment &part = polynomial_in_Tr.parts[i];
if (is_in_closed_range(part.T_min, part.T_max, T)){
long double summer = 0;
for (std::size_t i =0; i < part.a.size(); ++i){
summer += part.a[i]*(pow(T/part.T_0,part.t[i])-1);
}
return part.p_0*(1+summer);
return part.evaluate(T);
}
}
throw ValueError("unable to calculate melting line (p,T) for polynomial_in_Tr curve");
@@ -189,23 +202,21 @@ long double MeltingLineVariables::evaluate(int OF, int GIVEN, long double value)
return T;
}
}
throw ValueError("unable to calculate melting line (p,T) for Simon curve");
throw ValueError("unable to calculate melting line p(T) for Simon curve");
}
else if (type == MELTING_LINE_POLYNOMIAL_IN_TR_TYPE || type == MELTING_LINE_POLYNOMIAL_IN_THETA_TYPE)
else if (type == MELTING_LINE_POLYNOMIAL_IN_TR_TYPE)
{
class solver_resid : public FuncWrapper1D
class solver_resid : public FuncWrapper1D
{
public:
MeltingLineVariables *line;
MeltingLinePiecewisePolynomialInTrSegment *part;
long double r, given_p, calc_p, T;
solver_resid(MeltingLineVariables *line, long double p) : line(line), given_p(p){};
solver_resid(MeltingLinePiecewisePolynomialInTrSegment *part, long double p) : part(part), given_p(p){};
double call(double T){
this->T = T;
// Calculate p using melting line
calc_p = line->evaluate(iP, iT, T);
calc_p = part->evaluate(T);
// Difference between the two is to be driven to zero
r = given_p - calc_p;
@@ -213,17 +224,63 @@ long double MeltingLineVariables::evaluate(int OF, int GIVEN, long double value)
return r;
};
};
solver_resid resid(this, value);
double pmin = evaluate(iP, iT, Tmin);
double pmax = evaluate(iP, iT, Tmax);
std::string errstr;
return Brent(resid, Tmin, Tmax, DBL_EPSILON, 1e-12, 100, errstr);
// Need to find the right segment
for (std::size_t i = 0; i < polynomial_in_Tr.parts.size(); ++i){
MeltingLinePiecewisePolynomialInTrSegment &part = polynomial_in_Tr.parts[i];
if (is_in_closed_range(part.p_min, part.p_max, value)){
std::string errstr;
solver_resid resid(&part, value);
double T = Brent(resid, part.T_min, part.T_max, DBL_EPSILON, 1e-12, 100, errstr);
return T;
}
}
throw ValueError("unable to calculate melting line T(p) for polynomial_in_Tr curve");
}
else{
throw ValueError(format("Invalid melting line type (T,p) [%d]",type));
throw ValueError(format("Invalid melting line type T(p) [%d]",type));
}
}
}
}; /* namespace CoolProp */
#if defined(ENABLE_CATCH)
TEST_CASE("Water melting line", "")
{
shared_ptr<CoolProp::AbstractState> AS(CoolProp::AbstractState::factory("HEOS","water"));
int iT = CoolProp::iT, iP = CoolProp::iP;
SECTION("Ice Ih-liquid")
{
double actual = AS->melting_line(iT, iP, 138.268e6);
double expected = 260.0;
CAPTURE(actual);
CAPTURE(expected);
CHECK(std::abs(actual-expected) < 0.01);
}
SECTION("Ice III-liquid")
{
double actual = AS->melting_line(iT, iP, 268.685e6);
double expected = 254;
CAPTURE(actual);
CAPTURE(expected);
CHECK(std::abs(actual-expected) < 0.01);
}
SECTION("Ice V-liquid")
{
double actual = AS->melting_line(iT, iP, 479.640e6);
double expected = 265;
CAPTURE(actual);
CAPTURE(expected);
CHECK(std::abs(actual-expected) < 0.01);
}
SECTION("Ice VI-liquid")
{
double actual = AS->melting_line(iT, iP, 1356.76e6);
double expected = 320;
CAPTURE(actual);
CAPTURE(expected);
CHECK(std::abs(actual-expected) < 1);
}
}
#endif

7
src/Tests/CoolProp-Tests.cpp
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@@ -778,8 +778,8 @@ TEST_CASE("Tests for solvers in P,Y flash using Water", "[flash],[PH],[PS],[PU]"
{
double Tc = Props1SI("Water","Tcrit");
double pc = Props1SI("Water","pcrit");
double p = pc*1.3;
double T = Tc*0.7;
double p = pc*2;
double T = Tc*0.5;
CAPTURE(T);
CAPTURE(p);
CHECK(ValidNumber(T));
@@ -793,9 +793,6 @@ TEST_CASE("Tests for solvers in P,Y flash using Water", "[flash],[PH],[PS],[PU]"
CHECK(ValidNumber(T2));
}
}
}
#endif

23
src/main.cxx
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@@ -18,7 +18,7 @@ using namespace CoolProp;
#endif
#include "SpeedTest.h"
#include "HumidAirProp.h"
//#include "CoolPropLib.h"
#include "CoolPropLib.h"
#include "crossplatform_shared_ptr.h"
@@ -400,23 +400,36 @@ int main()
}
#endif
#if 0
{
double Tc = Props1SI("Water","Tcrit");
double pc = Props1SI("Water","pcrit");
double p = pc*2;
double T = Tc*0.5;
char ykey[] = "H";
double y = PropsSI(ykey,"P",p,"T",T,"Water");
double TT = PropsSI("T","P",p,ykey,y,"Water");
int rr = 0;
}
#endif
#if 1
{
run_tests();
char c;
std::cin >> c;
}
#endif
#if 1
#if 0
{
char ykey[] = "H";
double Ts, y, T2, dT = -1;
double dd = PropsSI("T","P",101325,"T",114.357,"n-Propane");
shared_ptr<AbstractState> AS(AbstractState::factory("HEOS","water"));
double ptt = AS->melting_line(iP, iT, 273.159);
double ptt = AS->melting_line(iT, iP, 138.268e6);
Ts = PropsSI("T","P",101325,"Q",0,"n-Propane");
Ts = PropsSI("H","T",841.225,"P",2.86832e+007,"Water");
std::cout << get_global_param_string("errstring");
y = PropsSI(ykey,"T",Ts+dT,"P",101325,"n-Propane");
T2 = PropsSI("T",ykey,y,"P",101325,"n-Propane");

4
wrappers/Python/CoolProp5/AbstractState.pxd
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@@ -27,4 +27,6 @@ cdef class AbstractState:
cpdef double speed_sound(self) except *
cpdef double molar_mass(self) except *
cpdef double keyed_output(self, long) except *
cpdef double keyed_output(self, long) except *
cpdef double melting_line(self, int, int, double) except *

6
wrappers/Python/CoolProp5/AbstractState.pyx
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@@ -65,4 +65,8 @@ cdef class AbstractState:
cpdef double molar_mass(self) except *:
""" Get the molar mass kg/mol - wrapper of c++ function :cpapi:`AbstractState::molar_mass` """
return self.thisptr.molar_mass()
return self.thisptr.molar_mass()
cpdef double melting_line(self, int param, int given, double value) except *:
""" Get values from the melting line - wrapper of c++ function :cpapi:`AbstractState::melting_line` """
return self.thisptr.melting_line(param, given, value)

6
wrappers/Python/CoolProp5/CoolProp.pyx
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@@ -12,6 +12,12 @@ cimport cython
import math
import warnings
try:
import numpy as np
_numpy_supported = True
except ImportError:
_numpy_supported = False
from libcpp.string cimport string
from libcpp.vector cimport vector

2
wrappers/Python/CoolProp5/cAbstractState.pxd
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@@ -38,6 +38,8 @@ cdef extern from "AbstractState.h" namespace "CoolProp":
double viscosity() except+
double conductivity() except+
double surface_tension() except+
double melting_line(int,int,double) except+
# The static factory method for the AbstractState
cdef extern from "AbstractState.h" namespace "CoolProp::AbstractState":

8
wrappers/Python/CoolProp5/constants.pyx
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@@ -7,6 +7,14 @@ irhomolar_reducing = constants_header.irhomolar_reducing
irhomolar_critical = constants_header.irhomolar_critical
iT_reducing = constants_header.iT_reducing
iT_critical = constants_header.iT_critical
irhomass_reducing = constants_header.irhomass_reducing
irhomass_critical = constants_header.irhomass_critical
iP_critical = constants_header.iP_critical
iT_triple = constants_header.iT_triple
iP_triple = constants_header.iP_triple
iT_min = constants_header.iT_min
iT_max = constants_header.iT_max
iP_max = constants_header.iP_max
iT = constants_header.iT
iP = constants_header.iP
iQ = constants_header.iQ

8
wrappers/Python/CoolProp5/constants_header.pxd
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@@ -8,6 +8,14 @@ cdef extern from "DataStructures.h" namespace "CoolProp":
irhomolar_critical
iT_reducing
iT_critical
irhomass_reducing
irhomass_critical
iP_critical
iT_triple
iP_triple
iT_min
iT_max
iP_max
iT
iP
iQ