BoghdadyJR/codesearch_python · Datasets at Hugging Face

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def ionic_strength(mis, zis): r'''Calculate the ionic strength of a solution in one of two ways, depending on the inputs only. For Pitzer and Bromley models, `mis` should be molalities of each component. For eNRTL models, `mis` should be mole fractions of each electrolyte in the solution. This will ...
def Kweq_1981(T, rho_w): r'''Calculates equilibrium constant for OH- and H+ in water, according to [1]_. Second most recent formulation. .. math:: \log_{10} K_w= A + B/T + C/T^2 + D/T^3 + (E+F/T+G/T^2)\log_{10} \rho_w Parameters ---------- T : float Temperature of fluid [K] ...
def Kweq_IAPWS_gas(T): r'''Calculates equilibrium constant for OH- and H+ in water vapor, according to [1]_. This is the most recent formulation available. .. math:: -log_{10} K_w^G = \gamma_0 + \gamma_1 T^{-1} + \gamma_2 T^{-2} + \gamma_3 T^{-3} Parameters ---------- T : float ...
def Kweq_IAPWS(T, rho_w): r'''Calculates equilibrium constant for OH- and H+ in water, according to [1]_. This is the most recent formulation available. .. math:: Q = \rho \exp(\alpha_0 + \alpha_1 T^{-1} + \alpha_2 T^{-2} \rho^{2/3}) - \log_{10} K_w = -2n \left[ \log_{10}(1+Q) ...
def ion_balance_proportional(anion_charges, cation_charges, zs, n_anions, n_cations, balance_error, method): '''Helper method for balance_ions for the proportional family of methods. See balance_ions for a description of the methods; parameters are fairly obvious. ''' ...
def balance_ions(anions, cations, anion_zs=None, cation_zs=None, anion_concs=None, cation_concs=None, rho_w=997.1, method='increase dominant', selected_ion=None): r'''Performs an ion balance to adjust measured experimental ion compositions to electroneutrality. Can accept ei...
def permittivity_IAPWS(T, rho): r'''Calculate the relative permittivity of pure water as a function of. temperature and density. Assumes the 1997 IAPWS [1]_ formulation. .. math:: \epsilon(\rho, T) =\frac{1 + A + 5B + (9 + 2A + 18B + A^2 + 10AB + 9B^2)^{0.5}}{4(1-B)} A(\rh...
def load_all_methods(self): r'''Method which picks out coefficients for the specified chemical from the various dictionaries and DataFrames storing it. All data is stored as attributes. This method also sets :obj:`Tmin`, :obj:`Tmax`, and :obj:`all_methods` as a set of methods for which t...
def calculate(self, T, method): r'''Method to calculate permittivity of a liquid at temperature `T` with a given method. This method has no exception handling; see `T_dependent_property` for that. Parameters ---------- T : float Temperature at which ...
def Hcombustion(atoms, Hf=None, HfH2O=-285825, HfCO2=-393474, HfSO2=-296800, HfBr2=30880, HfI2=62417, HfHCl=-92173, HfHF=-272711, HfP4O10=-3009940, HfO2=0, HfN2=0): '''Calculates the heat of combustion, in J/mol. Value non-hydrocarbons is not correct, but still calculable. P...
def REFPROP(T, Tc, sigma0, n0, sigma1=0, n1=0, sigma2=0, n2=0): r'''Calculates air-liquid surface tension using the REFPROP [1]_ regression-based method. Relatively recent, and most accurate. .. math:: \sigma(T)=\sigma_0\left(1-\frac{T}{T_c}\right)^{n_0}+ \sigma_1\left(1-\frac{T}{T_c}\righ...
def Somayajulu(T, Tc, A, B, C): r'''Calculates air-water surface tension using the [1]_ emperical (parameter-regressed) method. Well regressed, no recent data. .. math:: \sigma=aX^{5/4}+bX^{9/4}+cX^{13/4} X=(T_c-T)/T_c Parameters ---------- T : float Temperature of flu...
def Brock_Bird(T, Tb, Tc, Pc): r'''Calculates air-water surface tension using the [1]_ emperical method. Old and tested. .. math:: \sigma = P_c^{2/3}T_c^{1/3}Q(1-T_r)^{11/9} Q = 0.1196 \left[ 1 + \frac{T_{br}\ln (P_c/1.01325)}{1-T_{br}}\right]-0.279 Parameters ---------- T : ...
def Pitzer(T, Tc, Pc, omega): r'''Calculates air-water surface tension using the correlation derived by [1]_ from the works of [2]_ and [3]_. Based on critical property CSP methods. .. math:: \sigma = P_c^{2/3}T_c^{1/3}\frac{1.86 + 1.18\omega}{19.05} \left[ \frac{3.75 + 0.91 \omega}{0.2...
def Sastri_Rao(T, Tb, Tc, Pc, chemicaltype=None): r'''Calculates air-water surface tension using the correlation derived by [1]_ based on critical property CSP methods and chemical classes. .. math:: \sigma = K P_c^xT_b^y T_c^z\left[\frac{1-T_r}{1-T_{br}}\right]^m Parameters ---------- ...
def Zuo_Stenby(T, Tc, Pc, omega): r'''Calculates air-water surface tension using the reference fluids methods of [1]_. .. math:: \sigma^{(1)} = 40.520(1-T_r)^{1.287} \sigma^{(2)} = 52.095(1-T_r)^{1.21548} \sigma_r = \sigma_r^{(1)}+ \frac{\omega - \omega^{(1)}} {\omega^{(2)}-...
def Hakim_Steinberg_Stiel(T, Tc, Pc, omega, StielPolar=0): r'''Calculates air-water surface tension using the reference fluids methods of [1]_. .. math:: \sigma = 4.60104\times 10^{-7} P_c^{2/3}T_c^{1/3}Q_p \left(\frac{1-T_r}{0.4}\right)^m Q_p = 0.1574+0.359\omega-1.769\chi-13.69\chi^2-0.5...
def Miqueu(T, Tc, Vc, omega): r'''Calculates air-water surface tension using the methods of [1]_. .. math:: \sigma = k T_c \left( \frac{N_a}{V_c}\right)^{2/3} (4.35 + 4.14 \omega)t^{1.26}(1+0.19t^{0.5} - 0.487t) Parameters ---------- T : float Temperature of fluid [K] T...
def Aleem(T, MW, Tb, rhol, Hvap_Tb, Cpl): r'''Calculates vapor-liquid surface tension using the correlation derived by [1]_ based on critical property CSP methods. .. math:: \sigma = \phi \frac{MW^{1/3}} {6N_A^{1/3}}\rho_l^{2/3}\left[H_{vap} + C_{p,l}(T_b-T)\right] \phi = 1 - 0.004...
def Mersmann_Kind_surface_tension(T, Tm, Tb, Tc, Pc, n_associated=1): r'''Estimates the surface tension of organic liquid substances according to the method of [1]_. .. math:: \sigma^* = \frac{\sigma n_{ass}^{1/3}} {(kT_c)^{1/3} T_{rm}P_c^{2/3}} \sigma^* = \left(\frac{T_b - T_m}{T_...
def Winterfeld_Scriven_Davis(xs, sigmas, rhoms): r'''Calculates surface tension of a liquid mixture according to mixing rules in [1]_ and also in [2]_. .. math:: \sigma_M = \sum_i \sum_j \frac{1}{V_L^{L2}}\left(x_i V_i \right) \left( x_jV_j\right)\sqrt{\sigma_i\cdot \sigma_j} Parameter...
def Diguilio_Teja(T, xs, sigmas_Tb, Tbs, Tcs): r'''Calculates surface tension of a liquid mixture according to mixing rules in [1]_. .. math:: \sigma = 1.002855(T^)^{1.118091} \frac{T}{T_b} \sigma_r T^ = \frac{(T_c/T)-1}{(T_c/T_b)-1} \sigma_r = \sum x_i \sigma_i T_b = ...
def load_all_methods(self): r'''Method which picks out coefficients for the specified chemical from the various dictionaries and DataFrames storing it. All data is stored as attributes. This method also sets :obj:`Tmin`, :obj:`Tmax`, and :obj:`all_methods` as a set of methods for which t...
def calculate(self, T, method): r'''Method to calculate surface tension of a liquid at temperature `T` with a given method. This method has no exception handling; see `T_dependent_property` for that. Parameters ---------- T : float Temperature at whi...
def load_all_methods(self): r'''Method to initialize the object by precomputing any values which may be used repeatedly and by retrieving mixture-specific variables. All data are stored as attributes. This method also sets :obj:`Tmin`, :obj:`Tmax`, and :obj:`all_methods` as a set of met...
def calculate(self, T, P, zs, ws, method): r'''Method to calculate surface tension of a liquid mixture at temperature `T`, pressure `P`, mole fractions `zs` and weight fractions `ws` with a given method. This method has no exception handling; see `mixture_property` for that. ...
def load_group_assignments_DDBST(): '''Data is stored in the format InChI key\tbool bool bool \tsubgroup count ...\tsubgroup count \tsubgroup count... where the bools refer to whether or not the original UNIFAC, modified UNIFAC, and PSRK group assignments were completed correctly. The subgroups and ...
def UNIFAC_RQ(groups, subgroup_data=None): r'''Calculates UNIFAC parameters R and Q for a chemical, given a dictionary of its groups, as shown in [1]_. Most UNIFAC methods use the same subgroup values; however, a dictionary of `UNIFAC_subgroup` instances may be specified as an optional second parameter...
def UNIFAC_psi(T, subgroup1, subgroup2, subgroup_data, interaction_data, modified=False): r'''Calculates the interaction parameter psi(m, n) for two UNIFAC subgroups, given the system temperature, the UNIFAC subgroups considered for the variant of UNIFAC used, the interaction parameters fo...
def UNIFAC(T, xs, chemgroups, cached=None, subgroup_data=None, interaction_data=None, modified=False): r'''Calculates activity coefficients using the UNIFAC model (optionally modified), given a mixture's temperature, liquid mole fractions, and optionally the subgroup data and interaction param...
def dipole_moment(CASRN, AvailableMethods=False, Method=None): r'''This function handles the retrieval of a chemical's dipole moment. Lookup is based on CASRNs. Will automatically select a data source to use if no Method is provided; returns None if the data is not available. Prefered source is 'CCCBDB...
def Pc(CASRN, AvailableMethods=False, Method=None, IgnoreMethods=[SURF]): r'''This function handles the retrieval of a chemical's critical pressure. Lookup is based on CASRNs. Will automatically select a data source to use if no Method is provided; returns None if the data is not available. Prefere...
def Vc(CASRN, AvailableMethods=False, Method=None, IgnoreMethods=[SURF]): r'''This function handles the retrieval of a chemical's critical volume. Lookup is based on CASRNs. Will automatically select a data source to use if no Method is provided; returns None if the data is not available. Prefered ...
def Zc(CASRN, AvailableMethods=False, Method=None, IgnoreMethods=[COMBINED]): r'''This function handles the retrieval of a chemical's critical compressibility. Lookup is based on CASRNs. Will automatically select a data source to use if no Method is provided; returns None if the data is not available. ...
def Mersmann_Kind_predictor(atoms, coeff=3.645, power=0.5, covalent_radii=rcovs_Mersmann_Kind): r'''Predicts the critical molar volume of a chemical based only on its atomic composition according to [1]_ and [2]_. This is a crude approach, but provides very reasonable estima...
def Ihmels(Tc=None, Pc=None, Vc=None): r'''Most recent, and most recommended method of estimating critical properties from each other. Two of the three properties are required. This model uses the "critical surface", a general plot of Tc vs Pc vs Vc. The model used 421 organic compounds to derive equati...
def Meissner(Tc=None, Pc=None, Vc=None): r'''Old (1942) relationship for estimating critical properties from each other. Two of the three properties are required. This model uses the "critical surface", a general plot of Tc vs Pc vs Vc. The model used 42 organic and inorganic compounds to derive the equ...
def Grigoras(Tc=None, Pc=None, Vc=None): r'''Relatively recent (1990) relationship for estimating critical properties from each other. Two of the three properties are required. This model uses the "critical surface", a general plot of Tc vs Pc vs Vc. The model used 137 organic and inorganic compounds to...
def critical_surface(Tc=None, Pc=None, Vc=None, AvailableMethods=False, Method=None): r'''Function for calculating a critical property of a substance from its other two critical properties. Calls functions Ihmels, Meissner, and Grigoras, each of which use a general 'Critical surface' ty...
def third_property(CASRN=None, T=False, P=False, V=False): r'''Function for calculating a critical property of a substance from its other two critical properties, but retrieving the actual other critical values for convenient calculation. Calls functions Ihmels, Meissner, and Grigoras, each of which...
def Li(zs, Tcs, Vcs): r'''Calculates critical temperature of a mixture according to mixing rules in [1]_. Better than simple mixing rules. .. math:: T_{cm} = \sum_{i=1}^n \Phi_i T_{ci}\\ \Phi = \frac{x_i V_{ci}}{\sum_{j=1}^n x_j V_{cj}} Parameters ---------- zs : array-like ...
def Chueh_Prausnitz_Tc(zs, Tcs, Vcs, taus): r'''Calculates critical temperature of a mixture according to mixing rules in [1]_. .. math:: T_{cm} = \sum_i^n \theta_i Tc_i + \sum_i^n\sum_j^n(\theta_i \theta_j \tau_{ij})T_{ref} \theta = \frac{x_i V_{ci}^{2/3}}{\sum_{j=1}^n x_j V_{cj}^...
def Grieves_Thodos(zs, Tcs, Aijs): r'''Calculates critical temperature of a mixture according to mixing rules in [1]_. .. math:: T_{cm} = \sum_{i} \frac{T_{ci}}{1 + (1/x_i)\sum_j A_{ij} x_j} For a binary mxiture, this simplifies to: .. math:: T_{cm} = \frac{T_{c1}}{1 + (x_2/x_1)A_...
def modified_Wilson_Tc(zs, Tcs, Aijs): r'''Calculates critical temperature of a mixture according to mixing rules in [1]_. Equation .. math:: T_{cm} = \sum_i x_i T_{ci} + C\sum_i x_i \ln \left(x_i + \sum_j x_j A_{ij}\right)T_{ref} For a binary mxiture, this simplifies to: .. math:: ...
def Tc_mixture(Tcs=None, zs=None, CASRNs=None, AvailableMethods=False, Method=None): # pragma: no cover '''This function handles the retrival of a mixture's critical temperature. This API is considered experimental, and is expected to be removed in a future release in favor of a more complete object-orien...
def Pc_mixture(Pcs=None, zs=None, CASRNs=None, AvailableMethods=False, Method=None): # pragma: no cover '''This function handles the retrival of a mixture's critical temperature. This API is considered experimental, and is expected to be removed in a future release in favor of a more complete object-orien...
def Chueh_Prausnitz_Vc(zs, Vcs, nus): r'''Calculates critical volume of a mixture according to mixing rules in [1]_ with an interaction parameter. .. math:: V_{cm} = \sum_i^n \theta_i V_{ci} + \sum_i^n\sum_j^n(\theta_i \theta_j \nu_{ij})V_{ref} \theta = \frac{x_i V_{ci}^{2/3}}{\sum_{j=1}^n ...
def modified_Wilson_Vc(zs, Vcs, Aijs): r'''Calculates critical volume of a mixture according to mixing rules in [1]_ with parameters. Equation .. math:: V_{cm} = \sum_i x_i V_{ci} + C\sum_i x_i \ln \left(x_i + \sum_j x_j A_{ij}\right)V_{ref} For a binary mxiture, this simplifies to: .. ma...
def Vc_mixture(Vcs=None, zs=None, CASRNs=None, AvailableMethods=False, Method=None): # pragma: no cover '''This function handles the retrival of a mixture's critical temperature. This API is considered experimental, and is expected to be removed in a future release in favor of a more complete object-orien...
def checkCAS(CASRN): '''Checks if a CAS number is valid. Returns False if the parser cannot parse the given string.. Parameters ---------- CASRN : string A three-piece, dash-separated set of numbers Returns ------- result : bool Boolean value if CASRN was valid. If par...
def CAS_from_any(ID, autoload=False): '''Looks up the CAS number of a chemical by searching and testing for the string being any of the following types of chemical identifiers: * Name, in IUPAC form or common form or a synonym registered in PubChem * InChI name, prefixed by 'InChI=1S/' or 'InChI=1/...
def mixture_from_any(ID): '''Looks up a string which may represent a mixture in the database of thermo to determine the key by which the composition of that mixture can be obtained in the dictionary `_MixtureDict`. Parameters ---------- ID : str A string or 1-element list containing th...
def charge(self): '''Charge of the species as an integer. Computed as a property as most species do not have a charge and so storing it would be a waste of memory. ''' try: return self._charge except AttributeError: self._charge = charge_from_form...
def load_included_indentifiers(self, file_name): '''Loads a file with newline-separated integers representing which chemical should be kept in memory; ones not included are ignored. ''' self.restrict_identifiers = True included_identifiers = set() with open(file_n...
def EQ100(T, A=0, B=0, C=0, D=0, E=0, F=0, G=0, order=0): r'''DIPPR Equation # 100. Used in calculating the molar heat capacities of liquids and solids, liquid thermal conductivity, and solid density. All parameters default to zero. As this is a straightforward polynomial, no restrictions on parameters ...
def EQ102(T, A, B, C, D, order=0): r'''DIPPR Equation # 102. Used in calculating vapor viscosity, vapor thermal conductivity, and sometimes solid heat capacity. High values of B raise an OverflowError. All 4 parameters are required. C and D are often 0. .. math:: Y = \frac{A\cdot T^B}{1 + \...
def EQ104(T, A, B, C, D, E, order=0): r'''DIPPR Equation #104. Often used in calculating second virial coefficients of gases. All 5 parameters are required. C, D, and E are normally large values. .. math:: Y = A + \frac{B}{T} + \frac{C}{T^3} + \frac{D}{T^8} + \frac{E}{T^9} Parameters -...
def EQ105(T, A, B, C, D): r'''DIPPR Equation #105. Often used in calculating liquid molar density. All 4 parameters are required. C is sometimes the fluid's critical temperature. .. math:: Y = \frac{A}{B^{1 + (1-\frac{T}{C})^D}} Parameters ---------- T : float Temperature, ...
def EQ106(T, Tc, A, B, C=0, D=0, E=0): r'''DIPPR Equation #106. Often used in calculating liquid surface tension, and heat of vaporization. Only parameters A and B parameters are required; many fits include no further parameters. Critical temperature is also required. .. math:: Y = A(1-T_r)...
def EQ107(T, A=0, B=0, C=0, D=0, E=0, order=0): r'''DIPPR Equation #107. Often used in calculating ideal-gas heat capacity. All 5 parameters are required. Also called the Aly-Lee equation. .. math:: Y = A + B\left[\frac{C/T}{\sinh(C/T)}\right]^2 + D\left[\frac{E/T}{ \cosh(E/T)}\right]^2...
def EQ114(T, Tc, A, B, C, D, order=0): r'''DIPPR Equation #114. Rarely used, normally as an alternate liquid heat capacity expression. All 4 parameters are required, as well as critical temperature. .. math:: Y = \frac{A^2}{\tau} + B - 2AC\tau - AD\tau^2 - \frac{1}{3}C^2\tau^3 - \frac{1...
def EQ115(T, A, B, C=0, D=0, E=0): r'''DIPPR Equation #115. No major uses; has been used as an alternate liquid viscosity expression, and as a model for vapor pressure. Only parameters A and B are required. .. math:: Y = \exp\left(A + \frac{B}{T} + C\log T + D T^2 + \frac{E}{T^2}\right) Pa...
def EQ116(T, Tc, A, B, C, D, E, order=0): r'''DIPPR Equation #116. Used to describe the molar density of water fairly precisely; no other uses listed. All 5 parameters are needed, as well as the critical temperature. .. math:: Y = A + B\tau^{0.35} + C\tau^{2/3} + D\tau + E\tau^{4/3} \t...
def EQ127(T, A, B, C, D, E, F, G, order=0): r'''DIPPR Equation #127. Rarely used, and then only in calculating ideal-gas heat capacity. All 7 parameters are required. .. math:: Y = A+B\left[\frac{\left(\frac{C}{T}\right)^2\exp\left(\frac{C}{T} \right)}{\left(\exp\frac{C}{T}-1 \right)^2}\rig...
def CoolProp_T_dependent_property(T, CASRN, prop, phase): r'''Calculates a property of a chemical in either the liquid or gas phase as a function of temperature only. This means that the property is either at 1 atm or along the saturation curve. Parameters ---------- T : float Temperatu...
def Stockmayer(Tm=None, Tb=None, Tc=None, Zc=None, omega=None, CASRN='', AvailableMethods=False, Method=None): r'''This function handles the retrieval or calculation a chemical's Stockmayer parameter. Values are available from one source with lookup based on CASRNs, or can be estimated from 7...
def molecular_diameter(Tc=None, Pc=None, Vc=None, Zc=None, omega=None, Vm=None, Vb=None, CASRN='', AvailableMethods=False, Method=None): r'''This function handles the retrieval or calculation a chemical's L-J molecular diameter. Values are available from one source with lookup based on CASRNs, or ...
def sigma_Tee_Gotoh_Steward_2(Tc, Pc, omega): r'''Calculates Lennard-Jones molecular diameter. Uses critical temperature, pressure, and acentric factor. CSP method by [1]_. .. math:: \sigma = (2.3551 - 0.0874\omega)\left(\frac{T_c}{P_c}\right)^{1/3} Parameters ---------- Tc : float...
def sigma_Silva_Liu_Macedo(Tc, Pc): r'''Calculates Lennard-Jones molecular diameter. Uses critical temperature and pressure. CSP method by [1]_. .. math:: \sigma_{LJ}^3 = 0.17791 + 11.779 \left( \frac{T_c}{P_c}\right) - 0.049029\left( \frac{T_c}{P_c}\right)^2 Parameters ---------- ...
def collision_integral_Neufeld_Janzen_Aziz(Tstar, l=1, s=1): r'''Calculates Lennard-Jones collision integral for any of 16 values of (l,j) for the wide range of 0.3 < Tstar < 100. Values are accurate to 0.1 % of actual values, but the calculation of actual values is computationally intensive and so thes...
def collision_integral_Kim_Monroe(Tstar, l=1, s=1): r'''Calculates Lennard-Jones collision integral for any of 16 values of (l,j) for the wide range of 0.3 < Tstar < 400. Values are accurate to 0.007 % of actual values, but the calculation of actual values is computationally intensive and so these simpl...
def Tstar(T, epsilon_k=None, epsilon=None): r'''This function calculates the parameter `Tstar` as needed in performing collision integral calculations. .. math:: T^* = \frac{kT}{\epsilon} Examples -------- >>> Tstar(T=318.2, epsilon_k=308.43) 1.0316765554582887 Parameters ...
def Hf(CASRN, AvailableMethods=False, Method=None): r'''This function handles the retrieval of a chemical's standard-phase heat of formation. The lookup is based on CASRNs. Selects the only data source available ('API TDB') if the chemical is in it. Returns None if the data is not available. Functi...
def Hf_l(CASRN, AvailableMethods=False, Method=None): r'''This function handles the retrieval of a chemical's liquid standard phase heat of formation. The lookup is based on CASRNs. Selects the only data source available, Active Thermochemical Tables (l), if the chemical is in it. Returns None if the da...
def Hf_g(CASRN, AvailableMethods=False, Method=None): r'''This function handles the retrieval of a chemical's gas heat of formation. Lookup is based on CASRNs. Will automatically select a data source to use if no Method is provided; returns None if the data is not available. Prefered sources are 'A...
def omega(CASRN, AvailableMethods=False, Method=None, IgnoreMethods=['LK', 'DEFINITION']): r'''This function handles the retrieval of a chemical's acentric factor, `omega`, or its calculation from correlations or directly through the definition of acentric factor if possible. Requires a known boiling point,...
def LK_omega(Tb, Tc, Pc): r'''Estimates the acentric factor of a fluid using a correlation in [1]_. .. math:: \omega = \frac{\ln P_{br}^{sat} - 5.92714 + 6.09648/T_{br} + 1.28862 \ln T_{br} -0.169347T_{br}^6} {15.2518 - 15.6875/T_{br} - 13.4721 \ln T_{br} + 0.43577 T_{br}^6} Parame...
def omega_mixture(omegas, zs, CASRNs=None, Method=None, AvailableMethods=False): r'''This function handles the calculation of a mixture's acentric factor. Calculation is based on the omegas provided for each pure component. Will automatically select a method to use if no Method is provided...
def StielPolar(Tc=None, Pc=None, omega=None, CASRN='', Method=None, AvailableMethods=False): r'''This function handles the calculation of a chemical's Stiel Polar factor, directly through the definition of Stiel-polar factor if possible. Requires Tc, Pc, acentric factor, and a vapor pressure ...
def VDI_tabular_data(CASRN, prop): r'''This function retrieves the tabular data available for a given chemical and a given property. Lookup is based on CASRNs. Length of data returned varies between chemicals. All data is at saturation condition from [1]_. Function has data for 58 chemicals. Param...
def ViswanathNatarajan2(T, A, B): ''' This function is known to produce values 10 times too low. The author's data must have an error. I have adjusted it to fix this. # DDBST has 0.0004580 as a value at this temperature >>> ViswanathNatarajan2(348.15, -5.9719, 1007.0) 0.00045983686956829517...
def ViswanathNatarajan3(T, A, B, C): r'''Calculate the viscosity of a liquid using the 3-term Antoine form representation developed in [1]_. Requires input coefficients. The `A` coefficient is assumed to yield coefficients in centipoise, as all coefficients found so far have been. .. math:: ...
def Letsou_Stiel(T, MW, Tc, Pc, omega): r'''Calculates the viscosity of a liquid using an emperical model developed in [1]_. However. the fitting parameters for tabulated values in the original article are found in ChemSep. .. math:: \xi = \frac{2173.424 T_c^{1/6}}{\sqrt{MW} P_c^{2/3}} ...
def Przedziecki_Sridhar(T, Tm, Tc, Pc, Vc, Vm, omega, MW): r'''Calculates the viscosity of a liquid using an emperical formula developed in [1]_. .. math:: \mu=\frac{V_o}{E(V-V_o)} E=-1.12+\frac{V_c}{12.94+0.10MW-0.23P_c+0.0424T_{m}-11.58(T_{m}/T_c)} V_o = 0.0085\omega T_c-2.02+\f...
def Lucas(T, P, Tc, Pc, omega, P_sat, mu_l): r'''Adjustes for pressure the viscosity of a liquid using an emperical formula developed in [1]_, but as discussed in [2]_ as the original source is in German. .. math:: \frac{\mu}{\mu_{sat}}=\frac{1+D(\Delta P_r/2.118)^A}{1+C\omega \Delta P_r} ...
def Yoon_Thodos(T, Tc, Pc, MW): r'''Calculates the viscosity of a gas using an emperical formula developed in [1]_. .. math:: \eta \xi \times 10^8 = 46.10 T_r^{0.618} - 20.40 \exp(-0.449T_r) + 1 9.40\exp(-4.058T_r)+1 \xi = 2173.424 T_c^{1/6} MW^{-1/2} P_c^{-2/3} Parameters ...
def Stiel_Thodos(T, Tc, Pc, MW): r'''Calculates the viscosity of a gas using an emperical formula developed in [1]_. .. math:: TODO Parameters ---------- T : float Temperature of the fluid [K] Tc : float Critical temperature of the fluid [K] Pc : float C...
def lucas_gas(T, Tc, Pc, Zc, MW, dipole=0, CASRN=None): r'''Estimate the viscosity of a gas using an emperical formula developed in several sources, but as discussed in [1]_ as the original sources are in German or merely personal communications with the authors of [1]_. .. math:: \eta = \...
def Gharagheizi_gas_viscosity(T, Tc, Pc, MW): r'''Calculates the viscosity of a gas using an emperical formula developed in [1]_. .. math:: \mu = 10^{-7} \| 10^{-5} P_cT_r + \left(0.091-\frac{0.477}{M}\right)T + M \left(10^{-5}P_c-\frac{8M^2}{T^2}\right) \left(\frac{10.7639}{T_c}-\fr...
def Herning_Zipperer(zs, mus, MWs): r'''Calculates viscosity of a gas mixture according to mixing rules in [1]_. .. math:: TODO Parameters ---------- zs : float Mole fractions of components mus : float Gas viscosities of all components, [Pa*S] MWs : float ...
def Wilke(ys, mus, MWs): r'''Calculates viscosity of a gas mixture according to mixing rules in [1]_. .. math:: \eta_{mix} = \sum_{i=1}^n \frac{y_i \eta_i}{\sum_{j=1}^n y_j \phi_{ij}} \phi_{ij} = \frac{(1 + \sqrt{\eta_i/\eta_j}(MW_j/MW_i)^{0.25})^2} {\sqrt{8(1+MW_i/MW_j)}} Par...
def Brokaw(T, ys, mus, MWs, molecular_diameters, Stockmayers): r'''Calculates viscosity of a gas mixture according to mixing rules in [1]_. .. math:: \eta_{mix} = \sum_{i=1}^n \frac{y_i \eta_i}{\sum_{j=1}^n y_j \phi_{ij}} \phi_{ij} = \left( \frac{\eta_i}{\eta_j} \right)^{0.5} S_{ij} A_{ij}...
def _round_whole_even(i): r'''Round a number to the nearest whole number. If the number is exactly between two numbers, round to the even whole number. Used by `viscosity_index`. Parameters ---------- i : float Number, [-] Returns ------- i : int Rounded number, [-]...
def viscosity_index(nu_40, nu_100, rounding=False): r'''Calculates the viscosity index of a liquid. Requires dynamic viscosity of a liquid at 40°C and 100°C. Value may either be returned with or without rounding. Rounding is performed per the standard. if nu_100 < 70: .. math:: L, H = inte...
def viscosity_converter(val, old_scale, new_scale, extrapolate=False): r'''Converts kinematic viscosity values from different scales which have historically been used. Though they may not be in use much, some standards still specify values in these scales. Parameters ---------- val : float ...
def load_all_methods(self): r'''Method which picks out coefficients for the specified chemical from the various dictionaries and DataFrames storing it. All data is stored as attributes. This method also sets :obj:`Tmin`, :obj:`Tmax`, :obj:`all_methods` and obj:`all_methods_P` as a set of...
def calculate(self, T, method): r'''Method to calculate low-pressure liquid viscosity at tempearture `T` with a given method. This method has no exception handling; see `T_dependent_property` for that. Parameters ---------- T : float Temperature at w...
def calculate_P(self, T, P, method): r'''Method to calculate pressure-dependent liquid viscosity at temperature `T` and pressure `P` with a given method. This method has no exception handling; see `TP_dependent_property` for that. Parameters ---------- T : float...
def load_all_methods(self): r'''Method to initialize the object by precomputing any values which may be used repeatedly and by retrieving mixture-specific variables. All data are stored as attributes. This method also sets :obj:`Tmin`, :obj:`Tmax`, and :obj:`all_methods` as a set of met...
def calculate(self, T, P, zs, ws, method): r'''Method to calculate viscosity of a liquid mixture at temperature `T`, pressure `P`, mole fractions `zs` and weight fractions `ws` with a given method. This method has no exception handling; see `mixture_property` for that. ...

def ionic_strength(mis, zis): r'''Calculate the ionic strength of a solution in one of two ways, depending on the inputs only. For Pitzer and Bromley models, `mis` should be molalities of each component. For eNRTL models, `mis` should be mole fractions of each electrolyte in the solution. This will ...

def Kweq_1981(T, rho_w): r'''Calculates equilibrium constant for OH- and H+ in water, according to [1]_. Second most recent formulation. .. math:: \log_{10} K_w= A + B/T + C/T^2 + D/T^3 + (E+F/T+G/T^2)\log_{10} \rho_w Parameters ---------- T : float Temperature of fluid [K] ...

def Kweq_IAPWS_gas(T): r'''Calculates equilibrium constant for OH- and H+ in water vapor, according to [1]_. This is the most recent formulation available. .. math:: -log_{10} K_w^G = \gamma_0 + \gamma_1 T^{-1} + \gamma_2 T^{-2} + \gamma_3 T^{-3} Parameters ---------- T : float ...

def Kweq_IAPWS(T, rho_w): r'''Calculates equilibrium constant for OH- and H+ in water, according to [1]_. This is the most recent formulation available. .. math:: Q = \rho \exp(\alpha_0 + \alpha_1 T^{-1} + \alpha_2 T^{-2} \rho^{2/3}) - \log_{10} K_w = -2n \left[ \log_{10}(1+Q) ...

def ion_balance_proportional(anion_charges, cation_charges, zs, n_anions, n_cations, balance_error, method): '''Helper method for balance_ions for the proportional family of methods. See balance_ions for a description of the methods; parameters are fairly obvious. ''' ...

def balance_ions(anions, cations, anion_zs=None, cation_zs=None, anion_concs=None, cation_concs=None, rho_w=997.1, method='increase dominant', selected_ion=None): r'''Performs an ion balance to adjust measured experimental ion compositions to electroneutrality. Can accept ei...

def permittivity_IAPWS(T, rho): r'''Calculate the relative permittivity of pure water as a function of. temperature and density. Assumes the 1997 IAPWS [1]_ formulation. .. math:: \epsilon(\rho, T) =\frac{1 + A + 5B + (9 + 2A + 18B + A^2 + 10AB + 9B^2)^{0.5}}{4(1-B)} A(\rh...

def load_all_methods(self): r'''Method which picks out coefficients for the specified chemical from the various dictionaries and DataFrames storing it. All data is stored as attributes. This method also sets :obj:`Tmin`, :obj:`Tmax`, and :obj:`all_methods` as a set of methods for which t...

def calculate(self, T, method): r'''Method to calculate permittivity of a liquid at temperature `T` with a given method. This method has no exception handling; see `T_dependent_property` for that. Parameters ---------- T : float Temperature at which ...

def Hcombustion(atoms, Hf=None, HfH2O=-285825, HfCO2=-393474, HfSO2=-296800, HfBr2=30880, HfI2=62417, HfHCl=-92173, HfHF=-272711, HfP4O10=-3009940, HfO2=0, HfN2=0): '''Calculates the heat of combustion, in J/mol. Value non-hydrocarbons is not correct, but still calculable. P...

def REFPROP(T, Tc, sigma0, n0, sigma1=0, n1=0, sigma2=0, n2=0): r'''Calculates air-liquid surface tension using the REFPROP [1]_ regression-based method. Relatively recent, and most accurate. .. math:: \sigma(T)=\sigma_0\left(1-\frac{T}{T_c}\right)^{n_0}+ \sigma_1\left(1-\frac{T}{T_c}\righ...

def Somayajulu(T, Tc, A, B, C): r'''Calculates air-water surface tension using the [1]_ emperical (parameter-regressed) method. Well regressed, no recent data. .. math:: \sigma=aX^{5/4}+bX^{9/4}+cX^{13/4} X=(T_c-T)/T_c Parameters ---------- T : float Temperature of flu...

def Brock_Bird(T, Tb, Tc, Pc): r'''Calculates air-water surface tension using the [1]_ emperical method. Old and tested. .. math:: \sigma = P_c^{2/3}T_c^{1/3}Q(1-T_r)^{11/9} Q = 0.1196 \left[ 1 + \frac{T_{br}\ln (P_c/1.01325)}{1-T_{br}}\right]-0.279 Parameters ---------- T : ...

def Pitzer(T, Tc, Pc, omega): r'''Calculates air-water surface tension using the correlation derived by [1]_ from the works of [2]_ and [3]_. Based on critical property CSP methods. .. math:: \sigma = P_c^{2/3}T_c^{1/3}\frac{1.86 + 1.18\omega}{19.05} \left[ \frac{3.75 + 0.91 \omega}{0.2...

def Sastri_Rao(T, Tb, Tc, Pc, chemicaltype=None): r'''Calculates air-water surface tension using the correlation derived by [1]_ based on critical property CSP methods and chemical classes. .. math:: \sigma = K P_c^xT_b^y T_c^z\left[\frac{1-T_r}{1-T_{br}}\right]^m Parameters ---------- ...

def Zuo_Stenby(T, Tc, Pc, omega): r'''Calculates air-water surface tension using the reference fluids methods of [1]_. .. math:: \sigma^{(1)} = 40.520(1-T_r)^{1.287} \sigma^{(2)} = 52.095(1-T_r)^{1.21548} \sigma_r = \sigma_r^{(1)}+ \frac{\omega - \omega^{(1)}} {\omega^{(2)}-...

def Hakim_Steinberg_Stiel(T, Tc, Pc, omega, StielPolar=0): r'''Calculates air-water surface tension using the reference fluids methods of [1]_. .. math:: \sigma = 4.60104\times 10^{-7} P_c^{2/3}T_c^{1/3}Q_p \left(\frac{1-T_r}{0.4}\right)^m Q_p = 0.1574+0.359\omega-1.769\chi-13.69\chi^2-0.5...

def Miqueu(T, Tc, Vc, omega): r'''Calculates air-water surface tension using the methods of [1]_. .. math:: \sigma = k T_c \left( \frac{N_a}{V_c}\right)^{2/3} (4.35 + 4.14 \omega)t^{1.26}(1+0.19t^{0.5} - 0.487t) Parameters ---------- T : float Temperature of fluid [K] T...

def Aleem(T, MW, Tb, rhol, Hvap_Tb, Cpl): r'''Calculates vapor-liquid surface tension using the correlation derived by [1]_ based on critical property CSP methods. .. math:: \sigma = \phi \frac{MW^{1/3}} {6N_A^{1/3}}\rho_l^{2/3}\left[H_{vap} + C_{p,l}(T_b-T)\right] \phi = 1 - 0.004...

def Mersmann_Kind_surface_tension(T, Tm, Tb, Tc, Pc, n_associated=1): r'''Estimates the surface tension of organic liquid substances according to the method of [1]_. .. math:: \sigma^* = \frac{\sigma n_{ass}^{1/3}} {(kT_c)^{1/3} T_{rm}P_c^{2/3}} \sigma^* = \left(\frac{T_b - T_m}{T_...

def Winterfeld_Scriven_Davis(xs, sigmas, rhoms): r'''Calculates surface tension of a liquid mixture according to mixing rules in [1]_ and also in [2]_. .. math:: \sigma_M = \sum_i \sum_j \frac{1}{V_L^{L2}}\left(x_i V_i \right) \left( x_jV_j\right)\sqrt{\sigma_i\cdot \sigma_j} Parameter...

def Diguilio_Teja(T, xs, sigmas_Tb, Tbs, Tcs): r'''Calculates surface tension of a liquid mixture according to mixing rules in [1]_. .. math:: \sigma = 1.002855(T^*)^{1.118091} \frac{T}{T_b} \sigma_r T^* = \frac{(T_c/T)-1}{(T_c/T_b)-1} \sigma_r = \sum x_i \sigma_i T_b = ...

def load_all_methods(self): r'''Method which picks out coefficients for the specified chemical from the various dictionaries and DataFrames storing it. All data is stored as attributes. This method also sets :obj:`Tmin`, :obj:`Tmax`, and :obj:`all_methods` as a set of methods for which t...

def calculate(self, T, method): r'''Method to calculate surface tension of a liquid at temperature `T` with a given method. This method has no exception handling; see `T_dependent_property` for that. Parameters ---------- T : float Temperature at whi...

def load_all_methods(self): r'''Method to initialize the object by precomputing any values which may be used repeatedly and by retrieving mixture-specific variables. All data are stored as attributes. This method also sets :obj:`Tmin`, :obj:`Tmax`, and :obj:`all_methods` as a set of met...

def calculate(self, T, P, zs, ws, method): r'''Method to calculate surface tension of a liquid mixture at temperature `T`, pressure `P`, mole fractions `zs` and weight fractions `ws` with a given method. This method has no exception handling; see `mixture_property` for that. ...

def load_group_assignments_DDBST(): '''Data is stored in the format InChI key\tbool bool bool \tsubgroup count ...\tsubgroup count \tsubgroup count... where the bools refer to whether or not the original UNIFAC, modified UNIFAC, and PSRK group assignments were completed correctly. The subgroups and ...

def UNIFAC_RQ(groups, subgroup_data=None): r'''Calculates UNIFAC parameters R and Q for a chemical, given a dictionary of its groups, as shown in [1]_. Most UNIFAC methods use the same subgroup values; however, a dictionary of `UNIFAC_subgroup` instances may be specified as an optional second parameter...

def UNIFAC_psi(T, subgroup1, subgroup2, subgroup_data, interaction_data, modified=False): r'''Calculates the interaction parameter psi(m, n) for two UNIFAC subgroups, given the system temperature, the UNIFAC subgroups considered for the variant of UNIFAC used, the interaction parameters fo...

def UNIFAC(T, xs, chemgroups, cached=None, subgroup_data=None, interaction_data=None, modified=False): r'''Calculates activity coefficients using the UNIFAC model (optionally modified), given a mixture's temperature, liquid mole fractions, and optionally the subgroup data and interaction param...

def dipole_moment(CASRN, AvailableMethods=False, Method=None): r'''This function handles the retrieval of a chemical's dipole moment. Lookup is based on CASRNs. Will automatically select a data source to use if no Method is provided; returns None if the data is not available. Prefered source is 'CCCBDB...

def Pc(CASRN, AvailableMethods=False, Method=None, IgnoreMethods=[SURF]): r'''This function handles the retrieval of a chemical's critical pressure. Lookup is based on CASRNs. Will automatically select a data source to use if no Method is provided; returns None if the data is not available. Prefere...

def Vc(CASRN, AvailableMethods=False, Method=None, IgnoreMethods=[SURF]): r'''This function handles the retrieval of a chemical's critical volume. Lookup is based on CASRNs. Will automatically select a data source to use if no Method is provided; returns None if the data is not available. Prefered ...

def Zc(CASRN, AvailableMethods=False, Method=None, IgnoreMethods=[COMBINED]): r'''This function handles the retrieval of a chemical's critical compressibility. Lookup is based on CASRNs. Will automatically select a data source to use if no Method is provided; returns None if the data is not available. ...

def Mersmann_Kind_predictor(atoms, coeff=3.645, power=0.5, covalent_radii=rcovs_Mersmann_Kind): r'''Predicts the critical molar volume of a chemical based only on its atomic composition according to [1]_ and [2]_. This is a crude approach, but provides very reasonable estima...

def Ihmels(Tc=None, Pc=None, Vc=None): r'''Most recent, and most recommended method of estimating critical properties from each other. Two of the three properties are required. This model uses the "critical surface", a general plot of Tc vs Pc vs Vc. The model used 421 organic compounds to derive equati...

def Meissner(Tc=None, Pc=None, Vc=None): r'''Old (1942) relationship for estimating critical properties from each other. Two of the three properties are required. This model uses the "critical surface", a general plot of Tc vs Pc vs Vc. The model used 42 organic and inorganic compounds to derive the equ...

def Grigoras(Tc=None, Pc=None, Vc=None): r'''Relatively recent (1990) relationship for estimating critical properties from each other. Two of the three properties are required. This model uses the "critical surface", a general plot of Tc vs Pc vs Vc. The model used 137 organic and inorganic compounds to...

def critical_surface(Tc=None, Pc=None, Vc=None, AvailableMethods=False, Method=None): r'''Function for calculating a critical property of a substance from its other two critical properties. Calls functions Ihmels, Meissner, and Grigoras, each of which use a general 'Critical surface' ty...

def third_property(CASRN=None, T=False, P=False, V=False): r'''Function for calculating a critical property of a substance from its other two critical properties, but retrieving the actual other critical values for convenient calculation. Calls functions Ihmels, Meissner, and Grigoras, each of which...

def Li(zs, Tcs, Vcs): r'''Calculates critical temperature of a mixture according to mixing rules in [1]_. Better than simple mixing rules. .. math:: T_{cm} = \sum_{i=1}^n \Phi_i T_{ci}\\ \Phi = \frac{x_i V_{ci}}{\sum_{j=1}^n x_j V_{cj}} Parameters ---------- zs : array-like ...

def Chueh_Prausnitz_Tc(zs, Tcs, Vcs, taus): r'''Calculates critical temperature of a mixture according to mixing rules in [1]_. .. math:: T_{cm} = \sum_i^n \theta_i Tc_i + \sum_i^n\sum_j^n(\theta_i \theta_j \tau_{ij})T_{ref} \theta = \frac{x_i V_{ci}^{2/3}}{\sum_{j=1}^n x_j V_{cj}^...

def Grieves_Thodos(zs, Tcs, Aijs): r'''Calculates critical temperature of a mixture according to mixing rules in [1]_. .. math:: T_{cm} = \sum_{i} \frac{T_{ci}}{1 + (1/x_i)\sum_j A_{ij} x_j} For a binary mxiture, this simplifies to: .. math:: T_{cm} = \frac{T_{c1}}{1 + (x_2/x_1)A_...

def modified_Wilson_Tc(zs, Tcs, Aijs): r'''Calculates critical temperature of a mixture according to mixing rules in [1]_. Equation .. math:: T_{cm} = \sum_i x_i T_{ci} + C\sum_i x_i \ln \left(x_i + \sum_j x_j A_{ij}\right)T_{ref} For a binary mxiture, this simplifies to: .. math:: ...

def Tc_mixture(Tcs=None, zs=None, CASRNs=None, AvailableMethods=False, Method=None): # pragma: no cover '''This function handles the retrival of a mixture's critical temperature. This API is considered experimental, and is expected to be removed in a future release in favor of a more complete object-orien...

def Pc_mixture(Pcs=None, zs=None, CASRNs=None, AvailableMethods=False, Method=None): # pragma: no cover '''This function handles the retrival of a mixture's critical temperature. This API is considered experimental, and is expected to be removed in a future release in favor of a more complete object-orien...

def Chueh_Prausnitz_Vc(zs, Vcs, nus): r'''Calculates critical volume of a mixture according to mixing rules in [1]_ with an interaction parameter. .. math:: V_{cm} = \sum_i^n \theta_i V_{ci} + \sum_i^n\sum_j^n(\theta_i \theta_j \nu_{ij})V_{ref} \theta = \frac{x_i V_{ci}^{2/3}}{\sum_{j=1}^n ...

def modified_Wilson_Vc(zs, Vcs, Aijs): r'''Calculates critical volume of a mixture according to mixing rules in [1]_ with parameters. Equation .. math:: V_{cm} = \sum_i x_i V_{ci} + C\sum_i x_i \ln \left(x_i + \sum_j x_j A_{ij}\right)V_{ref} For a binary mxiture, this simplifies to: .. ma...

def Vc_mixture(Vcs=None, zs=None, CASRNs=None, AvailableMethods=False, Method=None): # pragma: no cover '''This function handles the retrival of a mixture's critical temperature. This API is considered experimental, and is expected to be removed in a future release in favor of a more complete object-orien...

def checkCAS(CASRN): '''Checks if a CAS number is valid. Returns False if the parser cannot parse the given string.. Parameters ---------- CASRN : string A three-piece, dash-separated set of numbers Returns ------- result : bool Boolean value if CASRN was valid. If par...

def CAS_from_any(ID, autoload=False): '''Looks up the CAS number of a chemical by searching and testing for the string being any of the following types of chemical identifiers: * Name, in IUPAC form or common form or a synonym registered in PubChem * InChI name, prefixed by 'InChI=1S/' or 'InChI=1/...

def mixture_from_any(ID): '''Looks up a string which may represent a mixture in the database of thermo to determine the key by which the composition of that mixture can be obtained in the dictionary `_MixtureDict`. Parameters ---------- ID : str A string or 1-element list containing th...

def charge(self): '''Charge of the species as an integer. Computed as a property as most species do not have a charge and so storing it would be a waste of memory. ''' try: return self._charge except AttributeError: self._charge = charge_from_form...

def load_included_indentifiers(self, file_name): '''Loads a file with newline-separated integers representing which chemical should be kept in memory; ones not included are ignored. ''' self.restrict_identifiers = True included_identifiers = set() with open(file_n...

def EQ100(T, A=0, B=0, C=0, D=0, E=0, F=0, G=0, order=0): r'''DIPPR Equation # 100. Used in calculating the molar heat capacities of liquids and solids, liquid thermal conductivity, and solid density. All parameters default to zero. As this is a straightforward polynomial, no restrictions on parameters ...

def EQ102(T, A, B, C, D, order=0): r'''DIPPR Equation # 102. Used in calculating vapor viscosity, vapor thermal conductivity, and sometimes solid heat capacity. High values of B raise an OverflowError. All 4 parameters are required. C and D are often 0. .. math:: Y = \frac{A\cdot T^B}{1 + \...

def EQ104(T, A, B, C, D, E, order=0): r'''DIPPR Equation #104. Often used in calculating second virial coefficients of gases. All 5 parameters are required. C, D, and E are normally large values. .. math:: Y = A + \frac{B}{T} + \frac{C}{T^3} + \frac{D}{T^8} + \frac{E}{T^9} Parameters -...

def EQ105(T, A, B, C, D): r'''DIPPR Equation #105. Often used in calculating liquid molar density. All 4 parameters are required. C is sometimes the fluid's critical temperature. .. math:: Y = \frac{A}{B^{1 + (1-\frac{T}{C})^D}} Parameters ---------- T : float Temperature, ...

def EQ106(T, Tc, A, B, C=0, D=0, E=0): r'''DIPPR Equation #106. Often used in calculating liquid surface tension, and heat of vaporization. Only parameters A and B parameters are required; many fits include no further parameters. Critical temperature is also required. .. math:: Y = A(1-T_r)...

def EQ107(T, A=0, B=0, C=0, D=0, E=0, order=0): r'''DIPPR Equation #107. Often used in calculating ideal-gas heat capacity. All 5 parameters are required. Also called the Aly-Lee equation. .. math:: Y = A + B\left[\frac{C/T}{\sinh(C/T)}\right]^2 + D\left[\frac{E/T}{ \cosh(E/T)}\right]^2...

def EQ114(T, Tc, A, B, C, D, order=0): r'''DIPPR Equation #114. Rarely used, normally as an alternate liquid heat capacity expression. All 4 parameters are required, as well as critical temperature. .. math:: Y = \frac{A^2}{\tau} + B - 2AC\tau - AD\tau^2 - \frac{1}{3}C^2\tau^3 - \frac{1...

def EQ115(T, A, B, C=0, D=0, E=0): r'''DIPPR Equation #115. No major uses; has been used as an alternate liquid viscosity expression, and as a model for vapor pressure. Only parameters A and B are required. .. math:: Y = \exp\left(A + \frac{B}{T} + C\log T + D T^2 + \frac{E}{T^2}\right) Pa...

def EQ116(T, Tc, A, B, C, D, E, order=0): r'''DIPPR Equation #116. Used to describe the molar density of water fairly precisely; no other uses listed. All 5 parameters are needed, as well as the critical temperature. .. math:: Y = A + B\tau^{0.35} + C\tau^{2/3} + D\tau + E\tau^{4/3} \t...

def EQ127(T, A, B, C, D, E, F, G, order=0): r'''DIPPR Equation #127. Rarely used, and then only in calculating ideal-gas heat capacity. All 7 parameters are required. .. math:: Y = A+B\left[\frac{\left(\frac{C}{T}\right)^2\exp\left(\frac{C}{T} \right)}{\left(\exp\frac{C}{T}-1 \right)^2}\rig...

def CoolProp_T_dependent_property(T, CASRN, prop, phase): r'''Calculates a property of a chemical in either the liquid or gas phase as a function of temperature only. This means that the property is either at 1 atm or along the saturation curve. Parameters ---------- T : float Temperatu...

def Stockmayer(Tm=None, Tb=None, Tc=None, Zc=None, omega=None, CASRN='', AvailableMethods=False, Method=None): r'''This function handles the retrieval or calculation a chemical's Stockmayer parameter. Values are available from one source with lookup based on CASRNs, or can be estimated from 7...

def molecular_diameter(Tc=None, Pc=None, Vc=None, Zc=None, omega=None, Vm=None, Vb=None, CASRN='', AvailableMethods=False, Method=None): r'''This function handles the retrieval or calculation a chemical's L-J molecular diameter. Values are available from one source with lookup based on CASRNs, or ...

def sigma_Tee_Gotoh_Steward_2(Tc, Pc, omega): r'''Calculates Lennard-Jones molecular diameter. Uses critical temperature, pressure, and acentric factor. CSP method by [1]_. .. math:: \sigma = (2.3551 - 0.0874\omega)\left(\frac{T_c}{P_c}\right)^{1/3} Parameters ---------- Tc : float...

def sigma_Silva_Liu_Macedo(Tc, Pc): r'''Calculates Lennard-Jones molecular diameter. Uses critical temperature and pressure. CSP method by [1]_. .. math:: \sigma_{LJ}^3 = 0.17791 + 11.779 \left( \frac{T_c}{P_c}\right) - 0.049029\left( \frac{T_c}{P_c}\right)^2 Parameters ---------- ...

def collision_integral_Neufeld_Janzen_Aziz(Tstar, l=1, s=1): r'''Calculates Lennard-Jones collision integral for any of 16 values of (l,j) for the wide range of 0.3 < Tstar < 100. Values are accurate to 0.1 % of actual values, but the calculation of actual values is computationally intensive and so thes...

def collision_integral_Kim_Monroe(Tstar, l=1, s=1): r'''Calculates Lennard-Jones collision integral for any of 16 values of (l,j) for the wide range of 0.3 < Tstar < 400. Values are accurate to 0.007 % of actual values, but the calculation of actual values is computationally intensive and so these simpl...

def Tstar(T, epsilon_k=None, epsilon=None): r'''This function calculates the parameter `Tstar` as needed in performing collision integral calculations. .. math:: T^* = \frac{kT}{\epsilon} Examples -------- >>> Tstar(T=318.2, epsilon_k=308.43) 1.0316765554582887 Parameters ...

def Hf(CASRN, AvailableMethods=False, Method=None): r'''This function handles the retrieval of a chemical's standard-phase heat of formation. The lookup is based on CASRNs. Selects the only data source available ('API TDB') if the chemical is in it. Returns None if the data is not available. Functi...

def Hf_l(CASRN, AvailableMethods=False, Method=None): r'''This function handles the retrieval of a chemical's liquid standard phase heat of formation. The lookup is based on CASRNs. Selects the only data source available, Active Thermochemical Tables (l), if the chemical is in it. Returns None if the da...

def Hf_g(CASRN, AvailableMethods=False, Method=None): r'''This function handles the retrieval of a chemical's gas heat of formation. Lookup is based on CASRNs. Will automatically select a data source to use if no Method is provided; returns None if the data is not available. Prefered sources are 'A...

def omega(CASRN, AvailableMethods=False, Method=None, IgnoreMethods=['LK', 'DEFINITION']): r'''This function handles the retrieval of a chemical's acentric factor, `omega`, or its calculation from correlations or directly through the definition of acentric factor if possible. Requires a known boiling point,...

def LK_omega(Tb, Tc, Pc): r'''Estimates the acentric factor of a fluid using a correlation in [1]_. .. math:: \omega = \frac{\ln P_{br}^{sat} - 5.92714 + 6.09648/T_{br} + 1.28862 \ln T_{br} -0.169347T_{br}^6} {15.2518 - 15.6875/T_{br} - 13.4721 \ln T_{br} + 0.43577 T_{br}^6} Parame...

def omega_mixture(omegas, zs, CASRNs=None, Method=None, AvailableMethods=False): r'''This function handles the calculation of a mixture's acentric factor. Calculation is based on the omegas provided for each pure component. Will automatically select a method to use if no Method is provided...

def StielPolar(Tc=None, Pc=None, omega=None, CASRN='', Method=None, AvailableMethods=False): r'''This function handles the calculation of a chemical's Stiel Polar factor, directly through the definition of Stiel-polar factor if possible. Requires Tc, Pc, acentric factor, and a vapor pressure ...

def VDI_tabular_data(CASRN, prop): r'''This function retrieves the tabular data available for a given chemical and a given property. Lookup is based on CASRNs. Length of data returned varies between chemicals. All data is at saturation condition from [1]_. Function has data for 58 chemicals. Param...

def ViswanathNatarajan2(T, A, B): ''' This function is known to produce values 10 times too low. The author's data must have an error. I have adjusted it to fix this. # DDBST has 0.0004580 as a value at this temperature >>> ViswanathNatarajan2(348.15, -5.9719, 1007.0) 0.00045983686956829517...

def ViswanathNatarajan3(T, A, B, C): r'''Calculate the viscosity of a liquid using the 3-term Antoine form representation developed in [1]_. Requires input coefficients. The `A` coefficient is assumed to yield coefficients in centipoise, as all coefficients found so far have been. .. math:: ...

def Letsou_Stiel(T, MW, Tc, Pc, omega): r'''Calculates the viscosity of a liquid using an emperical model developed in [1]_. However. the fitting parameters for tabulated values in the original article are found in ChemSep. .. math:: \xi = \frac{2173.424 T_c^{1/6}}{\sqrt{MW} P_c^{2/3}} ...

def Przedziecki_Sridhar(T, Tm, Tc, Pc, Vc, Vm, omega, MW): r'''Calculates the viscosity of a liquid using an emperical formula developed in [1]_. .. math:: \mu=\frac{V_o}{E(V-V_o)} E=-1.12+\frac{V_c}{12.94+0.10MW-0.23P_c+0.0424T_{m}-11.58(T_{m}/T_c)} V_o = 0.0085\omega T_c-2.02+\f...

def Lucas(T, P, Tc, Pc, omega, P_sat, mu_l): r'''Adjustes for pressure the viscosity of a liquid using an emperical formula developed in [1]_, but as discussed in [2]_ as the original source is in German. .. math:: \frac{\mu}{\mu_{sat}}=\frac{1+D(\Delta P_r/2.118)^A}{1+C\omega \Delta P_r} ...

def Yoon_Thodos(T, Tc, Pc, MW): r'''Calculates the viscosity of a gas using an emperical formula developed in [1]_. .. math:: \eta \xi \times 10^8 = 46.10 T_r^{0.618} - 20.40 \exp(-0.449T_r) + 1 9.40\exp(-4.058T_r)+1 \xi = 2173.424 T_c^{1/6} MW^{-1/2} P_c^{-2/3} Parameters ...

def Stiel_Thodos(T, Tc, Pc, MW): r'''Calculates the viscosity of a gas using an emperical formula developed in [1]_. .. math:: TODO Parameters ---------- T : float Temperature of the fluid [K] Tc : float Critical temperature of the fluid [K] Pc : float C...

def lucas_gas(T, Tc, Pc, Zc, MW, dipole=0, CASRN=None): r'''Estimate the viscosity of a gas using an emperical formula developed in several sources, but as discussed in [1]_ as the original sources are in German or merely personal communications with the authors of [1]_. .. math:: \eta = \...

def Gharagheizi_gas_viscosity(T, Tc, Pc, MW): r'''Calculates the viscosity of a gas using an emperical formula developed in [1]_. .. math:: \mu = 10^{-7} | 10^{-5} P_cT_r + \left(0.091-\frac{0.477}{M}\right)T + M \left(10^{-5}P_c-\frac{8M^2}{T^2}\right) \left(\frac{10.7639}{T_c}-\fr...

def Herning_Zipperer(zs, mus, MWs): r'''Calculates viscosity of a gas mixture according to mixing rules in [1]_. .. math:: TODO Parameters ---------- zs : float Mole fractions of components mus : float Gas viscosities of all components, [Pa*S] MWs : float ...

def Wilke(ys, mus, MWs): r'''Calculates viscosity of a gas mixture according to mixing rules in [1]_. .. math:: \eta_{mix} = \sum_{i=1}^n \frac{y_i \eta_i}{\sum_{j=1}^n y_j \phi_{ij}} \phi_{ij} = \frac{(1 + \sqrt{\eta_i/\eta_j}(MW_j/MW_i)^{0.25})^2} {\sqrt{8(1+MW_i/MW_j)}} Par...

def Brokaw(T, ys, mus, MWs, molecular_diameters, Stockmayers): r'''Calculates viscosity of a gas mixture according to mixing rules in [1]_. .. math:: \eta_{mix} = \sum_{i=1}^n \frac{y_i \eta_i}{\sum_{j=1}^n y_j \phi_{ij}} \phi_{ij} = \left( \frac{\eta_i}{\eta_j} \right)^{0.5} S_{ij} A_{ij}...

def _round_whole_even(i): r'''Round a number to the nearest whole number. If the number is exactly between two numbers, round to the even whole number. Used by `viscosity_index`. Parameters ---------- i : float Number, [-] Returns ------- i : int Rounded number, [-]...

def viscosity_index(nu_40, nu_100, rounding=False): r'''Calculates the viscosity index of a liquid. Requires dynamic viscosity of a liquid at 40°C and 100°C. Value may either be returned with or without rounding. Rounding is performed per the standard. if nu_100 < 70: .. math:: L, H = inte...

def viscosity_converter(val, old_scale, new_scale, extrapolate=False): r'''Converts kinematic viscosity values from different scales which have historically been used. Though they may not be in use much, some standards still specify values in these scales. Parameters ---------- val : float ...

def load_all_methods(self): r'''Method which picks out coefficients for the specified chemical from the various dictionaries and DataFrames storing it. All data is stored as attributes. This method also sets :obj:`Tmin`, :obj:`Tmax`, :obj:`all_methods` and obj:`all_methods_P` as a set of...

def calculate(self, T, method): r'''Method to calculate low-pressure liquid viscosity at tempearture `T` with a given method. This method has no exception handling; see `T_dependent_property` for that. Parameters ---------- T : float Temperature at w...

def calculate_P(self, T, P, method): r'''Method to calculate pressure-dependent liquid viscosity at temperature `T` and pressure `P` with a given method. This method has no exception handling; see `TP_dependent_property` for that. Parameters ---------- T : float...

def load_all_methods(self): r'''Method to initialize the object by precomputing any values which may be used repeatedly and by retrieving mixture-specific variables. All data are stored as attributes. This method also sets :obj:`Tmin`, :obj:`Tmax`, and :obj:`all_methods` as a set of met...

def calculate(self, T, P, zs, ws, method): r'''Method to calculate viscosity of a liquid mixture at temperature `T`, pressure `P`, mole fractions `zs` and weight fractions `ws` with a given method. This method has no exception handling; see `mixture_property` for that. ...