From 29b34603ede5aa3dddaedaf1e68410686ec031e3 Mon Sep 17 00:00:00 2001
From: Ian Bell <ian.bell@nist.gov>
Date: Thu, 15 Jul 2021 11:01:33 -0400
Subject: [PATCH] Updated isochoric to to make it more like a reference
---
notebooks/isochoric.py | 417 +++++++++++------------------------------
1 file changed, 110 insertions(+), 307 deletions(-)
diff --git a/notebooks/isochoric.py b/notebooks/isochoric.py
index 3edea4c..30052a0 100644
--- a/notebooks/isochoric.py
+++ b/notebooks/isochoric.py
@@ -1,82 +1,20 @@
+# Standard libraries
import timeit, sys
+# Scipy stack packages
import numpy as np
import pandas
from scipy.integrate import solve_ivp
import matplotlib.pyplot as plt
+from matplotlib.backends.backend_pdf import PdfPages
-import VLEIsoTracer as vle
-# print('VLEIsoTracer is located at:', vle.__file__)
-IMPOSED_T = vle.VLEIsolineTracer.imposed_variable.IMPOSED_T
+# Some integration tools from PDSim
+from PDSIMintegrators import AbstractRK45ODEIntegrator, AbstractSimpleEulerODEIntegrator
-sys.path.append('../bld/Release')
+# Special packages
import teqp
import CoolProp.CoolProp as CP
-def get_drhovecdp_sat(model, T, rhovecL, rhovecV):
- tic = timeit.default_timer()
- Hliq = teqp.build_Psi_Hessian_autodiff(model, T, rhovecL)
- Hvap = teqp.build_Psi_Hessian_autodiff(model, T, rhovecV)
- Hvap[~np.isfinite(Hvap)] = 1e20
- Hliq[~np.isfinite(Hliq)] = 1e20
-
- N = len(rhovecL)
- A = np.zeros((N, N))
- b = np.ones((N, 1))
- assert(len(rhovecL)==len(rhovecV))
- if np.all(rhovecL != 0) and np.all(rhovecV != 0):
- A[0,0] = np.dot(Hliq[0,:], rhovecV)
- A[0,1] = np.dot(Hliq[1,:], rhovecV)
- A[1,0] = np.dot(Hliq[0,:], rhovecL)
- A[1,1] = np.dot(Hliq[1,:], rhovecL)
-
- drhodp_liq = np.linalg.solve(A, b).squeeze()
- drhodp_vap = np.linalg.solve(Hvap, np.dot(Hliq,drhodp_liq))
-
- return drhodp_liq, drhodp_vap
- else:
- # Special treatment for infinite dilution
-
- murL = teqp.build_Psir_gradient_autodiff( model, T, rhovecL)
- murV = teqp.build_Psir_gradient_autodiff( model, T, rhovecV)
- RL = model.get_R(rhovecL/rhovecL.sum())
- RV = model.get_R(rhovecV/rhovecV.sum())
-
- # First, for the liquid part
- for i in range(N):
- for j in range(N):
- if rhovecL[j] == 0:
- # Analysis is special if j is the index that is a zero concentration. If you are multiplying by the vector
- # of liquid concentrations, a different treatment than the case where you multiply by the vector
- # of vapor concentrations is required
- # ...
- # Initial values
- Aij = Hliq[j,:]*(rhovecV if i == 0 else rhovecL) # coefficient-wise product
- # A throwaway boolean for clarity
- is_liq = (i==1)
- # Apply correction to the j term (RT if liquid, RT*phi for vapor)
- Aij[j] = RL*T if is_liq else RL*T*np.exp(-(murV[j] - murL[j])/(RL*T))
- # Fill in entry
- A[i, j] = Aij.sum()
- else:
- # Normal
- A[i, j] = np.dot(Hliq[j,:], rhovecV if (i == 0) else rhovecL)
- drhodp_liq = np.linalg.solve(A, b)
-
- # Then, for the vapor part, also requiring special treatment
- # Left-multiplication of both sides of equation by diagonal matrix with liquid concentrations along diagonal, all others zero
- diagrhovecL = np.diagflat(rhovecL)
- PSIVstar = diagrhovecL@Hvap
- PSILstar = diagrhovecL@Hliq
- for j in range(N):
- if rhovecL[j] == 0:
- PSILstar[j, j] = RL*T
- PSIVstar[j, j] = RV*T/np.exp(-(murV[j] - murL[j])/(RV*T))
- drhodp_vap = np.linalg.solve(PSIVstar, PSILstar@drhodp_liq)
- toc = timeit.default_timer()
- # print(toc-tic)
- return drhodp_liq.squeeze(), drhodp_vap.squeeze()
-
def get_dxdp(*, rhovec, drhovecdp):
rhomolar = np.sum(rhovec)
molefrac = rhovec/rhomolar
@@ -90,145 +28,139 @@ def get_drhovecdx(*, i, model, T, rhovec):
dpdxL = 1.0/get_dxdp(rhovec=rhovecL, drhovecdp=drhovecdpL)
return np.array((drhovecdpL*dpdxL[i]).tolist()+(drhovecdpV*dpdxL[i]).tolist())
-def traceT(model, T, rhovec0, *, kwargs={}):
+def traceT_x(model, T, rhovec0, *, kwargs={}):
R = model.get_R(np.array([0.0, 1.0]))
def rhovecprime(x, rhovec):
+ print(x)
return get_drhovecdx(i=0, model=model, T=T, rhovec=rhovec)
tic = timeit.default_timer()
- sol = solve_ivp(rhovecprime, [0.0, 0.5], y0=rhovec0, method='RK45',dense_output=True, t_eval = np.linspace(0,0.49,1000), rtol=1e-8)
+ sol = solve_ivp(rhovecprime, [1.0, 0.2], y0=rhovec0, method='RK45',dense_output=True, t_eval = np.linspace(1,0.21,1000), rtol=1e-8)
p = [teqp.get_pr(model, T, sol.y[0:2,j]) + R*T*sol.y[0:2,j].sum() for j in range(len(sol.t))]
toc = timeit.default_timer()
- print(toc-tic)
+ x = sol.y[0,:]/(sol.y[0,:] + sol.y[1,:])
y = sol.y[2,:]/(sol.y[2,:] + sol.y[3,:])
- plt.plot(sol.t, p, 'r',**kwargs)
+ plt.plot(x, p, 'r',**kwargs)
plt.plot(y, p, 'g',**kwargs)
def traceT_arclength(model, T, rhovec0, *, kwargs={}):
R = model.get_R(np.array([0.0, 1.0]))
print(T)
+
c = 1.0
+ def norm(x): return (x*x).sum()**0.5
+
def rhovecprime(t, rhovec):
tic = timeit.default_timer()
drhovecdpL, drhovecdpV = teqp.get_drhovecdp_Tsat(model, T, rhovec[0:2], rhovec[2::])
+ # drhovecdpL, drhovecdpV = tracer.get_drhovecdp_sat(rhovec[0:2], rhovec[2::], T)[0:2]
+ # print(, drhovecdpL, drhovecdpV)
+
toc = timeit.default_timer()
# print(toc-tic)
-
- def norm(x):
- return (x*x).sum()**0.5
dpdt = (norm(drhovecdpL) + norm(drhovecdpV))**-0.5
der = np.zeros_like(rhovec)
der[0:2] = (drhovecdpL*dpdt).squeeze()
der[2:4] = (drhovecdpV*dpdt).squeeze()
- # print(rhovec, rhovec[0]+rhovec[1], rhovec[2]+rhovec[3])
+ # print(t, rhovec, rhovec[0]+rhovec[1], rhovec[2]+rhovec[3], rhovec[0]/(rhovec[0]+rhovec[1]))
+ # if any(~np.isfinite(rhovec)):
+ # raise ValueError()
return c*der
+ class TestIntegrator(object):
+ """
+ Implements the functions needed to satisfy the ABC requirements
+ """
+
+ def __init__(self, Nmax):
+ self.x, self.y = [], []
+ self.Itheta = 0
+ self.Nmax = Nmax
+ self.termination_reason = None
+
+ def post_deriv_callback(self): pass
+
+ def premature_termination(self):
+ if self.Itheta > self.Nmax:
+ self.termination_reason = 'too many steps'
+ return True
+ if np.any(self.xold<0):
+ self.termination_reason = 'negative x'
+ return True
+ if np.any(~np.isfinite(self.xold)):
+ self.termination_reason = 'nan value of x'
+ return True
+ return False
+
+ def get_initial_array(self):
+ return rhovec0.copy()
+
+ def pre_step_callback(self):
+ if self.Itheta == 0:
+ self.x.append(0)
+ self.y.append(self.get_initial_array().tolist())
+
+ def post_step_callback(self):
+ self.x.append(self.t0_cache)
+ self.y.append(self.xold_cache.tolist())
+ # Polish the solution...
+
+ def derivs(self, t0, xold):
+ self.t0_cache = t0
+ self.xold_cache = xold.copy()
+ return rhovecprime(t0, xold)
+
+ class EulerIntegrator(TestIntegrator, AbstractSimpleEulerODEIntegrator):
+ """ Mixin class using the functions defined in TestIntegrator """
+ pass
+
+ class RK45Integrator(TestIntegrator, AbstractRK45ODEIntegrator):
+ """ Mixin class using the functions defined in TestIntegrator """
+ pass
+
der_init = rhovecprime(0, rhovec0)
if np.any(rhovec0 + der_init*1e-6 < 0):
c *= -1
- # print('init', der_init, T)
+ print('flip c', der_init, rhovec0)
events = [lambda t,x: x[0], lambda t,x: x[1],
lambda t,x: x[2], lambda t,x: x[3]]
events.append(lambda t, z: ((z[0]+z[1])/(z[2]+z[3])-1)-0.2)
- # class StepCounter():
- # def __init__(self, Nmax):
- # self.counter = 0
- # self.Nmax = Nmax
- # def __call__(self, t, z):
- # self.counter += 1
- # v = self.Nmax-self.counter+0.5
- # return v
- # events.append(StepCounter(200))
for e in events:
e.direction = -1
e.terminal = True
+ # tic = timeit.default_timer()
+ # sol = solve_ivp(rhovecprime, [0.0, 200000], y0=rhovec0.copy(), method='RK45',dense_output=True, events=events, rtol=1e-8, atol=1e-10)
+ # # print(sol.t_events, sol.y_events)
+ # # print(sol.message)
+ # print(sol.t, sol.nfev)
+ # toc = timeit.default_timer()
+ # print(toc-tic,'s for parametric w/ solve_ivp')
+ # t = np.linspace(np.min(sol.t), np.max(sol.t), 10000)
+ # soly = sol.sol(t)
+
tic = timeit.default_timer()
- sol = solve_ivp(rhovecprime, [0.0, 3500000], y0=rhovec0.copy(), method='RK45',dense_output=True, events=events)#, rtol=1e-8)
- # print(sol.t_events, sol.y_events)
- # print(sol.message)
+ i = RK45Integrator(Nmax=1000)
+ i.do_integration(0, 5000000, atol=1e-6, rtol=1e-6, hmin=4.46772051e-03)
+ t = i.x
+ soly = np.array(i.y).T
toc = timeit.default_timer()
- print(toc-tic,'s for parametric')
- t = np.linspace(np.min(sol.t), np.max(sol.t), 1000)
- soly = sol.sol(t)
+ print(toc-tic,'s for parametric w/ my RK45')
+ reason = i.termination_reason
+ if reason:
+ print('reason:', reason)
+ print(i.Itheta)
+
x = soly[0,:]/(soly[0,:] + soly[1,:])
y = soly[2,:]/(soly[2,:] + soly[3,:])
- p = [teqp.get_pr(model, T, soly[0:2,j]) + R*T*soly[0:2,j].sum() for j in range(len(t))]
- plt.plot(x, p, 'r', **kwargs)
- plt.plot(y, p, 'g', **kwargs)
- # print(x,p)
-
-def drhovecdT_isopleth(model, T, rhovec):
- assert(len(rhovec)==4)
- rhovecL = rhovec[0:2]
- rhovecV = rhovec[2::]
- Hliq = teqp.build_Psi_Hessian_autodiff(model, T, rhovecL)
- Hvap = teqp.build_Psi_Hessian_autodiff(model, T, rhovecV)
- rhoL = sum(rhovecL)
- rhoV = sum(rhovecV)
- xL = rhovecL/rhoL
- xV = rhovecV/rhoV
- R = model.get_R(xL)
- deltas = teqp.get_dchempotdT_autodiff(model, T, rhovecV) - teqp.get_dchempotdT_autodiff(model, T, rhovecL)
- deltarho = rhovecV-rhovecL
- dpdTV = R*rhoV*(1+model.get_Ar01(T, rhoV, xV)-model.get_Ar11(T, rhoV, xV))
- dpdTL = R*rhoL*(1+model.get_Ar01(T, rhoL, xL)-model.get_Ar11(T, rhoL, xL))
- deltabeta = dpdTV-dpdTL
- drhovecdTL = (np.dot(deltas,rhovecV)-deltabeta)/np.dot(Hliq@deltarho, xL)*xL
- drhovecdTV = np.linalg.solve(Hvap, Hliq@drhovecdTL-deltas)
- return np.array(drhovecdTL.tolist()+drhovecdTV.tolist())
-
-def robust_VLE(model, T, Tc, rhoc):
- DeltaT = 1e-2*Tc
- Tg = Tc-DeltaT
- if Tg < 0:
- raise ValueError("T > Tc")
- rholiq, rhovap = teqp.extrapolate_from_critical(model, Tc, rhoc, Tg)
- if rholiq < 0 or rhovap < 0:
- raise ValueError("Negative density obtained from critical extrapolation")
- rholiq, rhovap = teqp.pure_VLE_T(model, Tg, rholiq, rhovap, 100)
-
- z = np.array([1.0])
- R = model.get_R(z)
-
- def dpdTsat(model, T, rhoL, rhoV):
- """ dp/dT = ((hV-hL)/T)/(vV-vL)
- The ideal parts of enthalpy cancel, leaving just the residual parts
- """
- numV = R*(model.get_Ar01(T, rhoV, z) + model.get_Ar10(T,rhoV,z))
- numL = R*(model.get_Ar01(T, rhoL, z) + model.get_Ar10(T,rhoL,z))
- num = numV-numL
- den = 1/rhoV-1/rhoL
- return num/den
-
- def get_drhodT_sat(model, T, rhoL, rhoV, Q):
- dpdT = dpdTsat(model, T, rhoL, rhoV)
-
- rho = rhoL if Q == 0 else rhoV
- Ar01 = model.get_Ar01(T, rho, z)
- Ar02 = model.get_Ar02n(T, rho, z)[2]
- Ar11 = model.get_Ar11(T, rho, z)
+ pL = [teqp.get_pr(model, T, soly[0:2,j]) + R*T*soly[0:2,j].sum() for j in range(len(t))]
+ pV = [teqp.get_pr(model, T, soly[2:4,j]) + R*T*soly[2:4,j].sum() for j in range(len(t))]
+ plt.plot(x, pL, 'r', ms=0.1, **kwargs)
+ plt.plot(y, pV, 'g', ms=0.1, **kwargs)
+ # plt.plot(y, p, 'g', **kwargs)
- dpdrho__T = R*T*(1 + 2*Ar01 + Ar02)
- dpdT__rho = R*rho*(1 + Ar01 - Ar11)
-
- drhodT__p = -dpdT__rho/dpdrho__T
- drhodp__T = 1/dpdrho__T
- return drhodT__p + drhodp__T*dpdT
-
- def rhoprime(T, rhoLrhoV):
- rhoL, rhoV = rhoLrhoV
- drhoLdT = get_drhodT_sat(model, T, rhoL, rhoV, 0)
- drhoVdT = get_drhodT_sat(model, T, rhoL, rhoV, 1)
- return np.array([drhoLdT, drhoVdT])
-
- sol = solve_ivp(rhoprime, [Tg, T], y0=[rholiq, rhovap], method='RK45', dense_output=False, rtol=1e-8)
- rholiq, rhovap = sol.y[:,-1]
- rholiq, rhovap = teqp.pure_VLE_T(model, T, rholiq, rhovap, 100)
- return rholiq, rhovap
-
-def prettyPX(model, puremodels, ipure, Tvec):
+def prettyPX(model, puremodels, names, ipure, Tvec, *, plot_critical=True, show=True, ofname=None):
"""
ipure: int
index (0-based) of the pure fluid model to use
@@ -237,7 +169,7 @@ def prettyPX(model, puremodels, ipure, Tvec):
tic = timeit.default_timer()
Tcvec = model.get_Tcvec()
rhocvec = 1/model.get_vcvec()
- k = 1 # Have to start at pure second component for now... In theory either are possible.
+ k = 1
T0 = Tcvec[k]
rho0 = rhocvec
rho0[1-k] = 0
@@ -247,6 +179,7 @@ def prettyPX(model, puremodels, ipure, Tvec):
df = pandas.DataFrame(curveJSON)
df['z0 / mole frac.'] = df['rho0 / mol/m^3']/(df['rho0 / mol/m^3']+df['rho1 / mol/m^3'])
plt.plot(df['z0 / mole frac.'], df['p / Pa'], lw=2)
+ #print(toc-tic, 'complete critical locus')
def plot_isotherms():
for T in Tvec:
@@ -265,149 +198,19 @@ def prettyPX(model, puremodels, ipure, Tvec):
except BaseException as BE:
print(BE)
# raise
- plot_critical_curve()
- plot_isotherms()
-
- plt.gca().set(xlabel='$x_1$ / mole frac.', ylabel='$p$ / Pa')
- plt.tight_layout(pad=0.2)
- plt.savefig('pxdiagram.pdf')
- plt.show()
-
-def main(names):
- T = 300
-
- backend = 'HEOS'
- tracer = vle.VLEIsolineTracer(IMPOSED_T, T, backend, names)
- # Set flags
- tracer.set_allowable_error(1e-6)
- tracer.polishing(True)
- tracer.set_debug_polishing(False)
-
- tracer.set_forwards_integration(True)
- tracer.set_unstable_termination(False)
- tracer.set_stepping_variable(vle.VLEIsolineTracer.stepping_variable.STEP_IN_RHO1)
-
- tracer.trace()
- data = tracer.get_tracer_data()
- print(tracer.get_termination_reason())
- print(tracer.get_tracing_time())
-
- fig, ax4 = plt.subplots(1,1,figsize=(6, 4))
- x = np.array(data.x).T[0]
- x1 = np.array(data.x).T[1]
- y = np.array(data.y).T[0]
- pL = np.array(data.pL)
- rhoLmat = np.array(data.rhoL)
- rhoVmat = np.array(data.rhoV)
- # ax4.plot(x, rhoLmat[:,0],color='b')
- # ax4.plot(x, rhoLmat[:,1],color='r')
- # ax4.plot(x, rhoVmat[:,0],dashes = [2,2], color='b')
- # ax4.plot(x, rhoVmat[:,1],dashes = [2,2], color='r')
- dx0dpL = np.diff(x)/np.diff(pL)
- dx1dpL = np.diff(x1)/np.diff(pL)
- ax4.plot(x, pL, dashes=[2,2])
- ax4.plot(y, pL, dashes=[2,2])
-
- model = teqp.build_multifluid_model(names, '../mycp', '../mycp/dev/mixtures/mixture_binary_pairs.json')
-
- # For now, using the EOS directly to get started... (ultimately either superancillary or extrapolation from critical)
- AS = CP.AbstractState('HEOS', names[1])
- AS.update(CP.QT_INPUTS, 0, T)
- rhoL = AS.saturated_liquid_keyed_output(CP.iDmolar)
- rhoV = AS.saturated_vapor_keyed_output(CP.iDmolar)
- rhovec = np.array([0, rhoL, 0, rhoV])
-
- # Initial slopes of dpdx1 and dpdy1
- for m in [model]:
- drhodp_liq, drhodp_vap = get_drhovecdp_sat(m, T, rhovec[0:2], rhovec[2::])
- dpdxL = 1.0/get_dxdp(rhovec=rhovec[0:2], drhovecdp=drhodp_liq)
- dpdxV = 1.0/get_dxdp(rhovec=rhovec[2::], drhovecdp=drhodp_vap)
- xx = np.linspace(0, 0.4)
- plt.plot(xx, xx*dpdxL[0]+AS.p(), dashes=[2, 2])
- plt.plot(xx, xx*dpdxV[0]+AS.p(), dashes=[2, 2])
- traceT(model, T, rhovec.copy())
-
- # for f in np.linspace(0.9, 1.1, 100):
- # modeltweak = teqp.build_BIPmodified(model, {'betaT': 1.0, 'gammaT': 1.001633952*f, 'betaV': 1.0, 'gammaV': 1.006268954})
- # try:
- # traceT(modeltweak, T, rhovec.copy(), kwargs=dict(lw=0.5, dashes=[3,1,1,1]))
- # except:
- # pass
-
- for increment in np.linspace(-120,60,30):
- T2 = T+increment
- try:
- AS = CP.AbstractState('HEOS', names[1])
- AS.update(CP.QT_INPUTS, 0, T2)
- rhoL = AS.saturated_liquid_keyed_output(CP.iDmolar)
- rhoV = AS.saturated_vapor_keyed_output(CP.iDmolar)
- rhovec = np.array([0, rhoL, 0, rhoV])
- traceT_arclength(model, T2, rhovec.copy(), kwargs={'lw':0.5})
- except BaseException as BE:
- print(T2, BE)
-
- tic = timeit.default_timer()
- Tcvec = model.get_Tcvec()
- rhocvec = 1/model.get_vcvec()
- T0 = Tcvec[1]
- rho0 = rhocvec*np.array([1,0])
- curveJSON = teqp.trace_critical_arclength_binary(model, T0, rho0, "")
- toc = timeit.default_timer()
- print(toc-tic, 'to trace critical locus')
-
- df = pandas.DataFrame(curveJSON)
- df['z0 / mole frac.'] = df['rho0 / mol/m^3']/(df['rho0 / mol/m^3']+df['rho1 / mol/m^3'])
- plt.plot(df['z0 / mole frac.'], df['p / Pa'], lw=2)
-
- # plt.ylim(0.00019e6, 0.026e6)
+ if plot_critical:
+ plot_critical_curve()
+ plot_isotherms()
plt.gca().set(xlabel='$x_1$ / mole frac.', ylabel='$p$ / Pa')
plt.tight_layout(pad=0.2)
- plt.show()
-
-def trace_isopleth(names):
- AS = CP.AbstractState('HEOS', '&'.join(names))
- AS.set_mole_fractions([0.25, 0.75])
- AS.build_phase_envelope("")
- PE = AS.get_phase_envelope_data()
-
- model = teqp.build_multifluid_model(names, '../mycp', '../mycp/dev/mixtures/mixture_binary_pairs.json')
- i = 0
- rhovec0 = np.array([
- PE.rhomolar_liq[i]*PE.x[0][i], PE.rhomolar_liq[i]*PE.x[1][i],
- PE.rhomolar_vap[i]*PE.y[0][i], PE.rhomolar_vap[i]*PE.y[1][i]])
- T = PE.T[i]
- dT = 1e-1
- R = model.get_R(np.array([1.0]))
- rhovec = rhovec0.copy()
-
- def rhovecprime(T, rhovec):
- return drhovecdT_isopleth(model=model, T=T, rhovec=rhovec)
- tic = timeit.default_timer()
- Tmax = 430
- sol = solve_ivp(rhovecprime, [T, Tmax], y0=rhovec0.copy(), method='RK45',dense_output=True, t_eval = np.linspace(T,Tmax,1000))
- p = [teqp.get_pr(model, T, sol.y[0:2,j]) + R*T*sol.y[0:2,j].sum() for T,j in zip(sol.t,range(len(sol.t)))]
- x = sol.y[0,:]/(sol.y[0,:]+sol.y[1,:])
- y = sol.y[2,:]/(sol.y[2,:]+sol.y[3,:])
- toc = timeit.default_timer()
- plt.plot(sol.t, p)
- print(toc-tic)
-
- # plt.plot(PE.T, PE.rhomolar_vap)
- # plt.plot(PE.T, PE.rhomolar_liq)
- plt.plot(PE.T, PE.p)
- plt.show()
+ if ofname:
+ plt.savefig(ofname)
+ if show:
+ plt.show()
if __name__ == '__main__':
- # main(names)
- # trace_isopleth(names)
-
- # names = ['Methane', 'n-Propane']
- # model = teqp.build_multifluid_model(names, '../mycp', '../mycp/dev/mixtures/mixture_binary_pairs.json')
- # puremodel = teqp.build_multifluid_model(['n-Propane'], '../mycp', '../mycp/dev/mixtures/mixture_binary_pairs.json')
- # prettyPX(model, puremodel, np.linspace(180, 365, 100))
-
- names = ['n-Butane', 'HydrogenSulfide']
- model = teqp.build_multifluid_model(names, '../mycp', '../mycp/dev/mixtures/mixture_binary_pairs.json',{'estimate':'linear'})
+ names = ['Methane', 'n-Butane']
+ model = teqp.build_multifluid_model(names, '../mycp', '../mycp/dev/mixtures/mixture_binary_pairs.json')#,{'estimate':'Lorentz-Berthelot'})
puremodels = [teqp.build_multifluid_model([name], '../mycp', '../mycp/dev/mixtures/mixture_binary_pairs.json') for name in names]
- prettyPX(model, puremodels, 0, np.linspace(230, 420, 100))
\ No newline at end of file
+ prettyPX(model, puremodels, names, 1, np.linspace(190, 423, 20), show=False, plot_critical=True, ofname='pxdiagram.pdf')
\ No newline at end of file
--
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