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# -*- coding: utf-8 -*- Copyright (C) 2016, Caleb Bell <Caleb.Andrew.Bell@gmail.com>
Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.'''
'bubble_at_T', 'identify_phase', 'mixture_phase_methods', 'identify_phase_mixture', 'Pbubble_mixture', 'Pdew_mixture']
''' >>> K(101325, 3000.) 0.029607698001480384 >>> K(101325, 3000., fugacity=0.9, gamma=2.4) 0.07895386133728102 ''' # http://www.jmcampbell.com/tip-of-the-month/2006/09/how-to-determine-k-values/ _K = Psat*gamma/P/fugacity return _K
### Solutions using a existing algorithms total = 0 for i in range(len(zs)): total += zs[i]*(ks[i]-1)/(1+V_over_F*(ks[i]-1)) return total
if not fugacities: fugacities = [1 for i in range(len(zs))] if not gammas: gammas = [1 for i in range(len(zs))] if not none_and_length_check((zs, Psats, fugacities, gammas)): raise Exception('Input dimentions are inconsistent or some input parameters are missing.') ks = [K(P, Psats[i], fugacities[i], gammas[i]) for i in range(len(zs))]
def valid_range(zs, ks): valid = True if sum([zs[i]*ks[i] for i in range(len(ks))]) < 1: valid = False if sum([zs[i]/ks[i] for i in range(len(ks))]) < 1: valid = False return valid if not valid_range(zs, ks): raise Exception('Solution does not exist') # zs = [0.5, 0.3, 0.2] practice solution # ks = [1.685, 0.742, 0.532] x0 = np.array([.5]) V_over_F = fsolve(Rachford_Rice_flash_error, x0=x0, args=(zs, ks))[0] if V_over_F < 0: # print zs, ks raise Exception('V_over_F is negative!') xs = [zs[i]/(1+V_over_F*(ks[i]-1)) for i in range(len(zs))] ys = [ks[i]*xs[i] for i in range(len(zs))] return xs, ys, V_over_F
''' >>> dew_at_T([0.5, 0.5], [1400, 7000]) 2333.3333333333335 >>> dew_at_T([0.5, 0.5], [1400, 7000], gammas=[1.1, .75]) 2381.443298969072 >>> dew_at_T([0.5, 0.5], [1400, 7000], gammas=[1.1, .75], fugacities=[.995, 0.98]) 2401.621874512658 ''' if not fugacities: fugacities = [1 for i in range(len(Psats))] if not gammas: gammas = [1 for i in range(len(Psats))] if not none_and_length_check((zs, Psats, fugacities, gammas)): raise Exception('Input dimentions are inconsistent or some input parameters are missing.') P = 1/sum(zs[i]*fugacities[i]/Psats[i]/gammas[i] for i in range(len(zs))) return P
''' >>> bubble_at_T([0.5, 0.5], [1400, 7000]) 4200.0 >>> bubble_at_T([0.5, 0.5], [1400, 7000], gammas=[1.1, .75]) 3395.0 >>> bubble_at_T([0.5, 0.5], [1400, 7000], gammas=[1.1, .75], fugacities=[.995, 0.98]) 3452.440775305097 ''' if not fugacities: fugacities = [1 for i in range(len(Psats))] if not gammas: gammas = [1 for i in range(len(Psats))] if not none_and_length_check((zs, Psats, fugacities, gammas)): raise Exception('Input dimentions are inconsistent or some input parameters are missing.') P = sum(zs[i]*Psats[i]*gammas[i]/fugacities[i] for i in range(len(zs))) return P
''' >>> identify_phase(T=280, P=101325, Tm=273.15, Psat=991) 'l' >>> identify_phase(T=480, P=101325, Tm=273.15, Psat=1791175) 'g' >>> identify_phase(T=650, P=10132500000, Tm=273.15, Psat=None, Tc=647.3) 'g' >>> identify_phase(T=250, P=100, Tm=273.15) 's' >>> identify_phase(T=500, P=101325) ''' phase = None if not T or not P: raise Exception('Phase identification requires T and P.') if Tm and T <= Tm: phase = 's' elif Tc and T > Tc: phase = 'g' elif Psat: if P < Psat: phase = 'g' elif P > Psat: phase = 'l' elif Tb and Tm: if 9E4 < P < 1.1E5: # mild tolerance if T < Tb: phase = 'l' else: phase = 'g' elif P > 1.1E5 and T < Tb: phase = 'l' else: phase = None else: phase = None return phase
def identify_phase_mixture(T=None, P=None, zs=None, Tcs=None, Pcs=None, Psats=None, CASRNs=None, AvailableMethods=False, Method=None): # pragma: no cover ''' >>> identify_phase_mixture(T=280, P=5000., zs=[0.5, 0.5], Psats=[1400, 7000]) ('l', [0.5, 0.5], None, 0) >>> identify_phase_mixture(T=280, P=3000., zs=[0.5, 0.5], Psats=[1400, 7000]) ('two-phase', [0.7142857142857143, 0.2857142857142857], [0.33333333333333337, 0.66666666666666663], 0.5625) >>> identify_phase_mixture(T=280, P=800., zs=[0.5, 0.5], Psats=[1400, 7000]) ('g', None, [0.5, 0.5], 1) >>> identify_phase_mixture(T=280, P=800., zs=[0.5, 0.5]) (None, None, None, None) ''' def list_methods(): methods = [] if none_and_length_check((Psats, zs)): methods.append('IDEAL_VLE') if none_and_length_check([Tcs]) and all([T >= i for i in Tcs]): methods.append('SUPERCRITICAL_T') if none_and_length_check([Pcs]) and all([P >= i for i in Pcs]): methods.append('SUPERCRITICAL_P') if none_and_length_check((zs, Tcs)) and any([T > Tc for Tc in Tcs]): methods.append('IDEAL_VLE_SUPERCRITICAL') methods.append('NONE') return methods if AvailableMethods: return list_methods() if not Method: Method = list_methods()[0] # This is the calculate, given the method section xs, ys, phase, V_over_F = None, None, None, None if Method == 'IDEAL_VLE': Pdew = dew_at_T(zs, Psats) Pbubble = bubble_at_T(zs, Psats) if P >= Pbubble: phase = 'l' ys = None xs = zs V_over_F = 0 elif P <= Pdew: phase = 'g' ys = zs xs = None V_over_F = 1 elif Pdew < P < Pbubble: xs, ys, V_over_F = flash(P, zs, Psats) phase = 'two-phase' elif Method == 'SUPERCRITICAL_T': if all([T >= i for i in Tcs]): phase = 'g' else: # The following is nonsensical phase = 'two-phase' elif Method == 'SUPERCRITICAL_P': if all([P >= i for i in Pcs]): phase = 'g' else: # The following is nonsensical phase = 'two-phase' elif Method == 'IDEAL_VLE_SUPERCRITICAL': Psats = list(Psats) for i in range(len(Psats)): if not Psats[i] and Tcs[i] and Tcs[i] <= T: Psats[i] = 1E8 Pdew = dew_at_T(zs, Psats) Pbubble = 1E99 if P >= Pbubble: phase = 'l' ys = None xs = zs V_over_F = 0 elif P <= Pdew: phase = 'g' ys = zs xs = None V_over_F = 1 elif Pdew < P < Pbubble: xs, ys, V_over_F = flash(P, zs, Psats) phase = 'two-phase'
elif Method == 'NONE': pass else: raise Exception('Failure in in function') return phase, xs, ys, V_over_F
def Pbubble_mixture(T=None, zs=None, Psats=None, CASRNs=None, AvailableMethods=False, Method=None): # pragma: no cover ''' >>> Pbubble_mixture(zs=[0.5, 0.5], Psats=[1400, 7000]) 4200.0 ''' def list_methods(): methods = [] if none_and_length_check((Psats, zs)): methods.append('IDEAL_VLE') methods.append('NONE') return methods if AvailableMethods: return list_methods() if not Method: Method = list_methods()[0] # This is the calculate, given the method section if Method == 'IDEAL_VLE': Pbubble = bubble_at_T(zs, Psats) elif Method == 'NONE': Pbubble = None else: raise Exception('Failure in in function') return Pbubble
def Pdew_mixture(T=None, zs=None, Psats=None, CASRNs=None, AvailableMethods=False, Method=None): # pragma: no cover ''' >>> Pdew_mixture(zs=[0.5, 0.5], Psats=[1400, 7000]) 2333.3333333333335 ''' def list_methods(): methods = [] if none_and_length_check((Psats, zs)): methods.append('IDEAL_VLE') methods.append('NONE') return methods if AvailableMethods: return list_methods() if not Method: Method = list_methods()[0] # This is the calculate, given the method section if Method == 'IDEAL_VLE': Pdew = dew_at_T(zs, Psats) elif Method == 'NONE': Pdew = None else: raise Exception('Failure in in function') return Pdew
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