INSTRUCTION stringlengths 1 8.43k | RESPONSE stringlengths 75 104k |
|---|---|
r Method to calculate a_alpha and its first and second derivatives according to Soave ( 1984 ) [ 1 ] _. Returns a_alpha da_alpha_dT and d2a_alpha_dT2. See GCEOS. a_alpha_and_derivatives for more documentation. Two coefficients needed... math:: \ alpha = c_ { 1 } \ left ( - \ frac { T } { Tc } + 1 \ right ) + c_ { 2 } \... | def Soave_1984(self, T, full=True, quick=True):
r'''Method to calculate `a_alpha` and its first and second
derivatives according to Soave (1984) [1]_. Returns `a_alpha`, `da_alpha_dT`, and
`d2a_alpha_dT2`. See `GCEOS.a_alpha_and_derivatives` for more
documentation. Two coefficients nee... |
r Method to calculate a_alpha and its first and second derivatives according to Yu and Lu ( 1987 ) [ 1 ] _. Returns a_alpha da_alpha_dT and d2a_alpha_dT2. See GCEOS. a_alpha_and_derivatives for more documentation. Four coefficients needed... math:: \ alpha = 10^ { c_ { 4 } \ left ( - \ frac { T } { Tc } + 1 \ right ) \... | def Yu_Lu(self, T, full=True, quick=True):
r'''Method to calculate `a_alpha` and its first and second
derivatives according to Yu and Lu (1987) [1]_. Returns `a_alpha`,
`da_alpha_dT`, and `d2a_alpha_dT2`. See `GCEOS.a_alpha_and_derivatives`
for more documentation. Four coefficients ne... |
r Method to calculate a_alpha and its first and second derivatives according to Trebble and Bishnoi ( 1987 ) [ 1 ] _. Returns a_alpha da_alpha_dT and d2a_alpha_dT2. See GCEOS. a_alpha_and_derivatives for more documentation. One coefficient needed... math:: \ alpha = e^ { c_ { 1 } \ left ( - \ frac { T } { Tc } + 1 \ ri... | def Trebble_Bishnoi(self, T, full=True, quick=True):
r'''Method to calculate `a_alpha` and its first and second
derivatives according to Trebble and Bishnoi (1987) [1]_. Returns `a_alpha`,
`da_alpha_dT`, and `d2a_alpha_dT2`. See `GCEOS.a_alpha_and_derivatives`
for more documentation. ... |
r Method to calculate a_alpha and its first and second derivatives according to Androulakis et al. ( 1989 ) [ 1 ] _. Returns a_alpha da_alpha_dT and d2a_alpha_dT2. See GCEOS. a_alpha_and_derivatives for more documentation. Three coefficients needed... math:: \ alpha = c_ { 1 } \ left ( - \ left ( \ frac { T } { Tc } \ ... | def Androulakis(self, T, full=True, quick=True):
r'''Method to calculate `a_alpha` and its first and second
derivatives according to Androulakis et al. (1989) [1]_. Returns `a_alpha`,
`da_alpha_dT`, and `d2a_alpha_dT2`. See `GCEOS.a_alpha_and_derivatives`
for more documentation. Three... |
r Method to calculate a_alpha and its first and second derivatives according to Schwartzentruber et al. ( 1990 ) [ 1 ] _. Returns a_alpha da_alpha_dT and d2a_alpha_dT2. See GCEOS. a_alpha_and_derivatives for more documentation. Three coefficients needed... math:: \ alpha = \ left ( c_ { 4 } \ left ( - \ sqrt { \ frac {... | def Schwartzentruber(self, T, full=True, quick=True):
r'''Method to calculate `a_alpha` and its first and second
derivatives according to Schwartzentruber et al. (1990) [1]_. Returns `a_alpha`,
`da_alpha_dT`, and `d2a_alpha_dT2`. See `GCEOS.a_alpha_and_derivatives`
for more documentat... |
r Method to calculate a_alpha and its first and second derivatives according to Almeida et al. ( 1991 ) [ 1 ] _. Returns a_alpha da_alpha_dT and d2a_alpha_dT2. See GCEOS. a_alpha_and_derivatives for more documentation. Three coefficients needed... math:: \ alpha = e^ { c_ { 1 } \ left ( - \ frac { T } { Tc } + 1 \ righ... | def Almeida(self, T, full=True, quick=True):
r'''Method to calculate `a_alpha` and its first and second
derivatives according to Almeida et al. (1991) [1]_. Returns `a_alpha`,
`da_alpha_dT`, and `d2a_alpha_dT2`. See `GCEOS.a_alpha_and_derivatives`
for more documentation. Three coeffic... |
r Method to calculate a_alpha and its first and second derivatives according to Coquelet et al. ( 2004 ) [ 1 ] _. Returns a_alpha da_alpha_dT and d2a_alpha_dT2. See GCEOS. a_alpha_and_derivatives for more documentation. Three coefficients needed... math:: \ alpha = e^ { c_ { 1 } \ left ( - \ frac { T } { Tc } + 1 \ rig... | def Coquelet(self, T, full=True, quick=True):
r'''Method to calculate `a_alpha` and its first and second
derivatives according to Coquelet et al. (2004) [1]_. Returns `a_alpha`, `da_alpha_dT`, and
`d2a_alpha_dT2`. See `GCEOS.a_alpha_and_derivatives` for more
documentation. Three coeffi... |
r Method to calculate a_alpha and its first and second derivatives according to Hamid and Yang ( 2017 ) [ 1 ] _. Returns a_alpha da_alpha_dT and d2a_alpha_dT2. See GCEOS. a_alpha_and_derivatives for more documentation. Seven coefficients needed... math:: \ alpha = e^ { \ left ( - c_ { 3 } ^ { \ log { \ left ( \ frac { ... | def Chen_Yang(self, T, full=True, quick=True):
r'''Method to calculate `a_alpha` and its first and second
derivatives according to Hamid and Yang (2017) [1]_. Returns `a_alpha`,
`da_alpha_dT`, and `d2a_alpha_dT2`. See `GCEOS.a_alpha_and_derivatives`
for more documentation. Seven coeffici... |
r Method to calculate a_alpha and its first and second derivatives for this EOS. Returns a_alpha da_alpha_dT and d2a_alpha_dT2. See GCEOS. a_alpha_and_derivatives for more documentation. Uses the set values of Tc kappa and a. For use in solve_T returns only a_alpha if full is False. | def a_alpha_and_derivatives(self, T, full=True, quick=True):
r'''Method to calculate `a_alpha` and its first and second
derivatives for this EOS. Returns `a_alpha`, `da_alpha_dT`, and
`d2a_alpha_dT2`. See `GCEOS.a_alpha_and_derivatives` for more
documentation. Uses the set values of `T... |
r Method to calculate T from a specified P and V for the PR EOS. Uses Tc a b and kappa as well obtained from the class s namespace. | def solve_T(self, P, V, quick=True):
r'''Method to calculate `T` from a specified `P` and `V` for the PR
EOS. Uses `Tc`, `a`, `b`, and `kappa` as well, obtained from the
class's namespace.
Parameters
----------
P : float
Pressure, [Pa]
V : float
... |
r Method to calculate T from a specified P and V for the PRSV EOS. Uses Tc a b kappa0 and kappa as well obtained from the class s namespace. | def solve_T(self, P, V, quick=True):
r'''Method to calculate `T` from a specified `P` and `V` for the PRSV
EOS. Uses `Tc`, `a`, `b`, `kappa0` and `kappa` as well, obtained from
the class's namespace.
Parameters
----------
P : float
Pressure, [Pa]
V... |
r Method to calculate a_alpha and its first and second derivatives for this EOS. Returns a_alpha da_alpha_dT and d2a_alpha_dT2. See GCEOS. a_alpha_and_derivatives for more documentation. Uses the set values of Tc kappa0 kappa1 and a. For use in root - finding returns only a_alpha if full is False. | def a_alpha_and_derivatives(self, T, full=True, quick=True):
r'''Method to calculate `a_alpha` and its first and second
derivatives for this EOS. Returns `a_alpha`, `da_alpha_dT`, and
`d2a_alpha_dT2`. See `GCEOS.a_alpha_and_derivatives` for more
documentation. Uses the set values of `T... |
r Method to calculate a_alpha and its first and second derivatives for this EOS. Returns a_alpha da_alpha_dT and d2a_alpha_dT2. See GCEOS. a_alpha_and_derivatives for more documentation. Uses the set values of Tc kappa0 kappa1 kappa2 kappa3 and a. For use in solve_T returns only a_alpha if full is False. The first and ... | def a_alpha_and_derivatives(self, T, full=True, quick=True):
r'''Method to calculate `a_alpha` and its first and second
derivatives for this EOS. Returns `a_alpha`, `da_alpha_dT`, and
`d2a_alpha_dT2`. See `GCEOS.a_alpha_and_derivatives` for more
documentation. Uses the set values of `T... |
r Method to calculate a_alpha and its first and second derivatives for this EOS. Returns a_alpha da_alpha_dT and d2a_alpha_dT2. See GCEOS. a_alpha_and_derivatives for more documentation. Uses the set values of a... math:: a \ alpha = a \ frac { d a \ alpha } { dT } = 0 | def a_alpha_and_derivatives(self, T, full=True, quick=True):
r'''Method to calculate `a_alpha` and its first and second
derivatives for this EOS. Returns `a_alpha`, `da_alpha_dT`, and
`d2a_alpha_dT2`. See `GCEOS.a_alpha_and_derivatives` for more
documentation. Uses the set values of `a... |
r Method to calculate T from a specified P and V for the VDW EOS. Uses a and b obtained from the class s namespace. | def solve_T(self, P, V):
r'''Method to calculate `T` from a specified `P` and `V` for the VDW
EOS. Uses `a`, and `b`, obtained from the class's namespace.
.. math::
T = \frac{1}{R V^{2}} \left(P V^{2} \left(V - b\right)
+ V a - a b\right)
Parameters
---... |
Re - implementation of derivatives and excess property calculations as ZeroDivisionError errors occur with the general solution. The following derivation is the source of these formulas. >>> from sympy import * >>> P T V R b a = symbols ( P T V R b a ) >>> P_vdw = R * T/ ( V - b ) - a/ ( V * V ) >>> vdw = P_vdw - P >>>... | def main_derivatives_and_departures(T, P, V, b, delta, epsilon, a_alpha,
da_alpha_dT, d2a_alpha_dT2, quick=True):
'''Re-implementation of derivatives and excess property calculations,
as ZeroDivisionError errors occur with the general solution. The
follo... |
r Method to calculate T from a specified P and V for the RK EOS. Uses a and b obtained from the class s namespace. | def solve_T(self, P, V, quick=True):
r'''Method to calculate `T` from a specified `P` and `V` for the RK
EOS. Uses `a`, and `b`, obtained from the class's namespace.
Parameters
----------
P : float
Pressure, [Pa]
V : float
Molar volume, [m^3/mol]
... |
r Method to calculate a_alpha and its first and second derivatives for this EOS. Returns a_alpha da_alpha_dT and d2a_alpha_dT2. See GCEOS. a_alpha_and_derivatives for more documentation. Uses the set values of Tc m and a... math:: a \ alpha = a \ left ( m \ left ( - \ sqrt { \ frac { T } { Tc }} + 1 \ right ) + 1 \ rig... | def a_alpha_and_derivatives(self, T, full=True, quick=True):
r'''Method to calculate `a_alpha` and its first and second
derivatives for this EOS. Returns `a_alpha`, `da_alpha_dT`, and
`d2a_alpha_dT2`. See `GCEOS.a_alpha_and_derivatives` for more
documentation. Uses the set values of `T... |
r Method to calculate T from a specified P and V for the SRK EOS. Uses a b and Tc obtained from the class s namespace. | def solve_T(self, P, V, quick=True):
r'''Method to calculate `T` from a specified `P` and `V` for the SRK
EOS. Uses `a`, `b`, and `Tc` obtained from the class's namespace.
Parameters
----------
P : float
Pressure, [Pa]
V : float
Molar volume, [m^3... |
r Method to calculate a_alpha and its first and second derivatives for this EOS. Returns a_alpha da_alpha_dT and d2a_alpha_dT2. See GCEOS. a_alpha_and_derivatives for more documentation. Uses the set values of Tc a S1 and S2... math:: a \ alpha ( T ) = a \ left [ 1 + S_1 \ left ( 1 - \ sqrt { T_r } \ right ) + S_2 \ fr... | def a_alpha_and_derivatives(self, T, full=True, quick=True):
r'''Method to calculate `a_alpha` and its first and second
derivatives for this EOS. Returns `a_alpha`, `da_alpha_dT`, and
`d2a_alpha_dT2`. See `GCEOS.a_alpha_and_derivatives` for more
documentation. Uses the set values of `T... |
r Method to calculate T from a specified P and V for the API SRK EOS. Uses a b and Tc obtained from the class s namespace. | def solve_T(self, P, V, quick=True):
r'''Method to calculate `T` from a specified `P` and `V` for the API
SRK EOS. Uses `a`, `b`, and `Tc` obtained from the class's namespace.
Parameters
----------
P : float
Pressure, [Pa]
V : float
Molar volume,... |
r Method to calculate a_alpha and its first and second derivatives for this EOS. Returns a_alpha da_alpha_dT and d2a_alpha_dT2. See GCEOS. a_alpha_and_derivatives for more documentation. Uses the set values of Tc omega and a. Because of its similarity for the TWUPR EOS this has been moved to an external TWU_a_alpha_com... | def a_alpha_and_derivatives(self, T, full=True, quick=True):
r'''Method to calculate `a_alpha` and its first and second
derivatives for this EOS. Returns `a_alpha`, `da_alpha_dT`, and
`d2a_alpha_dT2`. See `GCEOS.a_alpha_and_derivatives` for more
documentation. Uses the set values of `T... |
r This function handles the retrieval of a chemical s boiling point. 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 Tb(CASRN, AvailableMethods=False, Method=None, IgnoreMethods=[PSAT_DEFINITION]):
r'''This function handles the retrieval of a chemical's boiling
point. 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.
... |
r This function handles the retrieval of a chemical s melting point. 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 Tm(CASRN, AvailableMethods=False, Method=None, IgnoreMethods=[]):
r'''This function handles the retrieval of a chemical's melting
point. 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... |
r Calculates enthalpy of vaporization at arbitrary temperatures using the Clapeyron equation. | def Clapeyron(T, Tc, Pc, dZ=1, Psat=101325):
r'''Calculates enthalpy of vaporization at arbitrary temperatures using the
Clapeyron equation.
The enthalpy of vaporization is given by:
.. math::
\Delta H_{vap} = RT \Delta Z \frac{\ln (P_c/Psat)}{(1-T_{r})}
Parameters
----------
T : ... |
r Calculates enthalpy of vaporization at arbitrary temperatures using a fit by [ 2 ] _ to the work of Pitzer [ 1 ] _ ; requires a chemical s critical temperature and acentric factor. | def Pitzer(T, Tc, omega):
r'''Calculates enthalpy of vaporization at arbitrary temperatures using a
fit by [2]_ to the work of Pitzer [1]_; requires a chemical's critical
temperature and acentric factor.
The enthalpy of vaporization is given by:
.. math::
\frac{\Delta_{vap} H}{RT_c}=7.08(1... |
r Calculates enthalpy of vaporization at arbitrary temperatures using a the work of [ 1 ] _ ; requires a chemical s critical temperature and acentric factor. | def SMK(T, Tc, omega):
r'''Calculates enthalpy of vaporization at arbitrary temperatures using a
the work of [1]_; requires a chemical's critical temperature and
acentric factor.
The enthalpy of vaporization is given by:
.. math::
\frac{\Delta H_{vap}} {RT_c} =
\left( \frac{\Delt... |
r Calculates enthalpy of vaporization at arbitrary temperatures using a the work of [ 1 ] _ ; requires a chemical s critical temperature and acentric factor. | def MK(T, Tc, omega):
r'''Calculates enthalpy of vaporization at arbitrary temperatures using a
the work of [1]_; requires a chemical's critical temperature and
acentric factor.
The enthalpy of vaporization is given by:
.. math::
\Delta H_{vap} = \Delta H_{vap}^{(0)} + \omega \Delta H_{va... |
r Calculates enthalpy of vaporization at arbitrary temperatures using a the work of [ 1 ] _ ; requires a chemical s critical temperature and acentric factor. | def Velasco(T, Tc, omega):
r'''Calculates enthalpy of vaporization at arbitrary temperatures using a
the work of [1]_; requires a chemical's critical temperature and
acentric factor.
The enthalpy of vaporization is given by:
.. math::
\Delta_{vap} H = RT_c(7.2729 + 10.4962\omega + 0.6061\o... |
r Calculates enthalpy of vaporization at the boiling point using the Ridel [ 1 ] _ CSP method. Required information are critical temperature and pressure and boiling point. Equation taken from [ 2 ] _ and [ 3 ] _. | def Riedel(Tb, Tc, Pc):
r'''Calculates enthalpy of vaporization at the boiling point, using the
Ridel [1]_ CSP method. Required information are critical temperature
and pressure, and boiling point. Equation taken from [2]_ and [3]_.
The enthalpy of vaporization is given by:
.. math::
\Delt... |
r Calculates enthalpy of vaporization using the Chen [ 1 ] _ correlation and a chemical s critical temperature pressure and boiling point. | def Chen(Tb, Tc, Pc):
r'''Calculates enthalpy of vaporization using the Chen [1]_ correlation
and a chemical's critical temperature, pressure and boiling point.
The enthalpy of vaporization is given by:
.. math::
\Delta H_{vb} = RT_b \frac{3.978 T_r - 3.958 + 1.555 \ln P_c}{1.07 - T_r}
Pa... |
r Calculates enthalpy of vaporization at the normal boiling point using the Liu [ 1 ] _ correlation and a chemical s critical temperature pressure and boiling point. | def Liu(Tb, Tc, Pc):
r'''Calculates enthalpy of vaporization at the normal boiling point using
the Liu [1]_ correlation, and a chemical's critical temperature, pressure
and boiling point.
The enthalpy of vaporization is given by:
.. math::
\Delta H_{vap} = RT_b \left[ \frac{T_b}{220}\right... |
r Calculates enthalpy of vaporization at the boiling point using the Vetere [ 1 ] _ CSP method. Required information are critical temperature and pressure and boiling point. Equation taken from [ 2 ] _. | def Vetere(Tb, Tc, Pc, F=1):
r'''Calculates enthalpy of vaporization at the boiling point, using the
Vetere [1]_ CSP method. Required information are critical temperature
and pressure, and boiling point. Equation taken from [2]_.
The enthalpy of vaporization is given by:
.. math::
\frac {\... |
Adjusts enthalpy of vaporization of enthalpy for another temperature for one temperature. | def Watson(T, Hvap_ref, T_Ref, Tc, exponent=0.38):
'''
Adjusts enthalpy of vaporization of enthalpy for another temperature, for one temperature.
'''
Tr = T/Tc
Trefr = T_Ref/Tc
H2 = Hvap_ref*((1-Tr)/(1-Trefr))**exponent
return H2 |
This function handles the calculation of a chemical s enthalpy of fusion. Generally this is used by the chemical class as all parameters are passed. Calling the function directly works okay. | def Hfus(T=298.15, P=101325, MW=None, AvailableMethods=False, Method=None, CASRN=''): # pragma: no cover
'''This function handles the calculation of a chemical's enthalpy of fusion.
Generally this, is used by the chemical class, as all parameters are passed.
Calling the function directly works okay.
E... |
This function handles the calculation of a chemical s enthalpy of sublimation. Generally this is used by the chemical class as all parameters are passed. | def Hsub(T=298.15, P=101325, MW=None, AvailableMethods=False, Method=None, CASRN=''): # pragma: no cover
'''This function handles the calculation of a chemical's enthalpy of sublimation.
Generally this, is used by the chemical class, as all parameters are passed.
This API is considered experimental, and ... |
This function handles the retrival of a mixtures s liquidus point. | def Tliquidus(Tms=None, ws=None, xs=None, CASRNs=None, AvailableMethods=False,
Method=None): # pragma: no cover
'''This function handles the retrival of a mixtures's liquidus point.
This API is considered experimental, and is expected to be removed in a
future release in favor of a more comp... |
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 the data exists for. | 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... |
r Method to calculate heat of vaporization of a liquid at temperature T with a given method. | def calculate(self, T, method):
r'''Method to calculate heat of vaporization 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 a... |
r This function handles the calculation of a chemical s solubility parameter. Calculation is a function of temperature but is not always presented as such. No lookup values are available ; either Hvapm Vml and T are provided or the calculation cannot be performed. | def solubility_parameter(T=298.15, Hvapm=None, Vml=None,
CASRN='', AvailableMethods=False, Method=None):
r'''This function handles the calculation of a chemical's solubility
parameter. Calculation is a function of temperature, but is not always
presented as such. No lookup values ar... |
r Returns the maximum solubility of a solute in a solvent. | def solubility_eutectic(T, Tm, Hm, Cpl=0, Cps=0, gamma=1):
r'''Returns the maximum solubility of a solute in a solvent.
.. math::
\ln x_i^L \gamma_i^L = \frac{\Delta H_{m,i}}{RT}\left(
1 - \frac{T}{T_{m,i}}\right) - \frac{\Delta C_{p,i}(T_{m,i}-T)}{RT}
+ \frac{\Delta C_{p,i}}{R}\ln\frac... |
r Returns the freezing point depression caused by a solute in a solvent. Can use either the mole fraction of the solute or its molality and the molecular weight of the solvent. Assumes ideal system behavior. | def Tm_depression_eutectic(Tm, Hm, x=None, M=None, MW=None):
r'''Returns the freezing point depression caused by a solute in a solvent.
Can use either the mole fraction of the solute or its molality and the
molecular weight of the solvent. Assumes ideal system behavior.
.. math::
\Delta T_m = \... |
r Calculates saturation liquid volume using the Yen and Woods [ 1 ] _ CSP method and a chemical s critical properties. | def Yen_Woods_saturation(T, Tc, Vc, Zc):
r'''Calculates saturation liquid volume, using the Yen and Woods [1]_ CSP
method and a chemical's critical properties.
The molar volume of a liquid is given by:
.. math::
Vc/Vs = 1 + A(1-T_r)^{1/3} + B(1-T_r)^{2/3} + D(1-T_r)^{4/3}
D = 0.93-B
... |
r Calculates saturation liquid volume using Rackett CSP method and critical properties. | def Rackett(T, Tc, Pc, Zc):
r'''Calculates saturation liquid volume, using Rackett CSP method and
critical properties.
The molar volume of a liquid is given by:
.. math::
V_s = \frac{RT_c}{P_c}{Z_c}^{[1+(1-{T/T_c})^{2/7} ]}
Units are all currently in m^3/mol - this can be changed to kg/m^... |
r Calculates saturation liquid volume using Yamada and Gunn CSP method and a chemical s critical properties and acentric factor. | def Yamada_Gunn(T, Tc, Pc, omega):
r'''Calculates saturation liquid volume, using Yamada and Gunn CSP method
and a chemical's critical properties and acentric factor.
The molar volume of a liquid is given by:
.. math::
V_s = \frac{RT_c}{P_c}{(0.29056-0.08775\omega)}^{[1+(1-{T/T_c})^{2/7}]}
... |
r Calculates saturation liquid density using the Townsend and Hales CSP method as modified from the original Riedel equation. Uses chemical critical volume and temperature as well as acentric factor | def Townsend_Hales(T, Tc, Vc, omega):
r'''Calculates saturation liquid density, using the Townsend and Hales
CSP method as modified from the original Riedel equation. Uses
chemical critical volume and temperature, as well as acentric factor
The density of a liquid is given by:
.. math::
Vs... |
r Calculates saturation liquid density using the Bhirud [ 1 ] _ CSP method. Uses Critical temperature and pressure and acentric factor. | def Bhirud_normal(T, Tc, Pc, omega):
r'''Calculates saturation liquid density using the Bhirud [1]_ CSP method.
Uses Critical temperature and pressure and acentric factor.
The density of a liquid is given by:
.. math::
&\ln \frac{P_c}{\rho RT} = \ln U^{(0)} + \omega\ln U^{(1)}
&\ln U^... |
r Calculate saturation liquid density using the COSTALD CSP method. | def COSTALD(T, Tc, Vc, omega):
r'''Calculate saturation liquid density using the COSTALD CSP method.
A popular and accurate estimation method. If possible, fit parameters are
used; alternatively critical properties work well.
The density of a liquid is given by:
.. math::
V_s=V^*V^{(0)}[1... |
r Calculate saturation liquid density using the Campbell - Thodos [ 1 ] _ CSP method. | def Campbell_Thodos(T, Tb, Tc, Pc, M, dipole=None, hydroxyl=False):
r'''Calculate saturation liquid density using the Campbell-Thodos [1]_
CSP method.
An old and uncommon estimation method.
.. math::
V_s = \frac{RT_c}{P_c}{Z_{RA}}^{[1+(1-T_r)^{2/7}]}
Z_{RA} = \alpha + \beta(1-T_r)
... |
r Calculates saturated liquid density using the Mchaweh Moshfeghian model [ 1 ] _. Designed for simple calculations. | def SNM0(T, Tc, Vc, omega, delta_SRK=None):
r'''Calculates saturated liquid density using the Mchaweh, Moshfeghian
model [1]_. Designed for simple calculations.
.. math::
V_s = V_c/(1+1.169\tau^{1/3}+1.818\tau^{2/3}-2.658\tau+2.161\tau^{4/3}
\tau = 1-\frac{(T/T_c)}{\alpha_{SRK}}
\... |
r Calculates compressed - liquid volume using the COSTALD [ 1 ] _ CSP method and a chemical s critical properties. | def COSTALD_compressed(T, P, Psat, Tc, Pc, omega, Vs):
r'''Calculates compressed-liquid volume, using the COSTALD [1]_ CSP
method and a chemical's critical properties.
The molar volume of a liquid is given by:
.. math::
V = V_s\left( 1 - C \ln \frac{B + P}{B + P^{sat}}\right)
\frac{B}... |
r Calculate mixture liquid density using the Amgat mixing rule. Highly inacurate but easy to use. Assumes idea liquids with no excess volume. Average molecular weight should be used with it to obtain density. | def Amgat(xs, Vms):
r'''Calculate mixture liquid density using the Amgat mixing rule.
Highly inacurate, but easy to use. Assumes idea liquids with
no excess volume. Average molecular weight should be used with it to obtain
density.
.. math::
V_{mix} = \sum_i x_i V_i
or in terms of dens... |
r Calculate mixture liquid density using the Rackett - derived mixing rule as shown in [ 2 ] _. | def Rackett_mixture(T, xs, MWs, Tcs, Pcs, Zrs):
r'''Calculate mixture liquid density using the Rackett-derived mixing rule
as shown in [2]_.
.. math::
V_m = \sum_i\frac{x_i T_{ci}}{MW_i P_{ci}} Z_{R,m}^{(1 + (1 - T_r)^{2/7})} R \sum_i x_i MW_i
Parameters
----------
T : float
Te... |
r Calculate mixture liquid density using the COSTALD CSP method. | def COSTALD_mixture(xs, T, Tcs, Vcs, omegas):
r'''Calculate mixture liquid density using the COSTALD CSP method.
A popular and accurate estimation method. If possible, fit parameters are
used; alternatively critical properties work well.
The mixing rules giving parameters for the pure component COSTAL... |
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 methods for which the data exists for. | 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... |
r Method to calculate low - pressure liquid molar volume at tempearture T with a given method. | def calculate(self, T, method):
r'''Method to calculate low-pressure liquid molar volume at tempearture
`T` with a given method.
This method has no exception handling; see `T_dependent_property`
for that.
Parameters
----------
T : float
Temperature a... |
r Method to calculate pressure - dependent liquid molar volume at temperature T and pressure P with a given method. | def calculate_P(self, T, P, method):
r'''Method to calculate pressure-dependent liquid molar volume at
temperature `T` and pressure `P` with a given method.
This method has no exception handling; see `TP_dependent_property`
for that.
Parameters
----------
T : fl... |
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 methods which should work to calculate the property. | 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... |
r Method to calculate molar volume of a liquid mixture at temperature T pressure P mole fractions zs and weight fractions ws with a given method. | def calculate(self, T, P, zs, ws, method):
r'''Method to calculate molar volume 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.
... |
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: all_methods_P as a set of methods for which the data exists for. | 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:`all_methods_P` as a
set of methods for which the data exists for.
... |
r Method to calculate pressure - dependent gas molar volume at temperature T and pressure P with a given method. | def calculate_P(self, T, P, method):
r'''Method to calculate pressure-dependent gas molar volume 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... |
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 methods which should work to calculate the property. | 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... |
r Method to calculate molar volume of a gas mixture at temperature T pressure P mole fractions zs and weight fractions ws with a given method. | def calculate(self, T, P, zs, ws, method):
r'''Method to calculate molar volume of a gas 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.
... |
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 the data exists for. | 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... |
r Method to calculate the molar volume of a solid at tempearture T with a given method. | def calculate(self, T, method):
r'''Method to calculate the molar volume of a solid at tempearture `T`
with a given method.
This method has no exception handling; see `T_dependent_property`
for that.
Parameters
----------
T : float
Temperature at whi... |
r Method to calculate molar volume of a solid mixture at temperature T pressure P mole fractions zs and weight fractions ws with a given method. | def calculate(self, T, P, zs, ws, method):
r'''Method to calculate molar volume of a solid 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.
... |
r Method to calculate the enthalpy of an ideal mixture ( no pressure effects ). This routine is based on route A where only the gas heat capacity and enthalpy of vaporization are used. The reference temperature is a property of the class ; it defaults to 298. 15 K. For a pure gas mixture:.. math:: H = \ sum_i z_i \ cdo... | def enthalpy_Cpg_Hvap(self):
r'''Method to calculate the enthalpy of an ideal mixture (no pressure
effects). This routine is based on "route A", where only the gas heat
capacity and enthalpy of vaporization are used.
The reference temperature is a property of the class; it defau... |
r Method to calculate the entropy of an ideal mixture. This routine is based on route A where only the gas heat capacity and enthalpy of vaporization are used. The reference temperature and pressure are properties of the class ; it defaults to 298. 15 K and 101325 Pa. There is a contribution due to mixing:.. math:: \ D... | def entropy_Cpg_Hvap(self):
r'''Method to calculate the entropy of an ideal mixture. This routine
is based on "route A", where only the gas heat capacity and enthalpy of
vaporization are used.
The reference temperature and pressure are properties of the class; it
defau... |
r Looks up the legal status of a chemical according to either a specifc method or with all methods. | def legal_status(CASRN, Method=None, AvailableMethods=False, CASi=None):
r'''Looks up the legal status of a chemical according to either a specifc
method or with all methods.
Returns either the status as a string for a specified method, or the
status of the chemical in all available data sources, in th... |
OECD are chemicals produced by and OECD members in > 1000 tonnes/ year. | def load_economic_data():
global HPV_data
if HPV_data is not None:
return None
global _EPACDRDict, _ECHATonnageDict
'''OECD are chemicals produced by and OECD members in > 1000 tonnes/year.'''
HPV_data = pd.read_csv(os.path.join(folder, 'HPV 2015 March 3.csv'),
... |
Look up the economic status of a chemical. | def economic_status(CASRN, Method=None, AvailableMethods=False): # pragma: no cover
'''Look up the economic status of a chemical.
This API is considered experimental, and is expected to be removed in a
future release in favor of a more complete object-oriented interface.
>>> pprint(economic_status(CA... |
r Calculates the second virial coefficient using the model in [ 1 ] _. Designed for simple calculations. | def BVirial_Pitzer_Curl(T, Tc, Pc, omega, order=0):
r'''Calculates the second virial coefficient using the model in [1]_.
Designed for simple calculations.
.. math::
B_r=B^{(0)}+\omega B^{(1)}
B^{(0)}=0.1445-0.33/T_r-0.1385/T_r^2-0.0121/T_r^3
B^{(1)} = 0.073+0.46/T_r-0.5/T_r^2 -0.... |
r Calculates the second virial coefficient using the model in [ 1 ] _. Simple fit to the Lee - Kesler equation. | def BVirial_Abbott(T, Tc, Pc, omega, order=0):
r'''Calculates the second virial coefficient using the model in [1]_.
Simple fit to the Lee-Kesler equation.
.. math::
B_r=B^{(0)}+\omega B^{(1)}
B^{(0)}=0.083+\frac{0.422}{T_r^{1.6}}
B^{(1)}=0.139-\frac{0.172}{T_r^{4.2}}
Paramet... |
r Calculates the second virial coefficient using the comprehensive model in [ 1 ] _. See the notes for the calculation of a and b. | def BVirial_Tsonopoulos_extended(T, Tc, Pc, omega, a=0, b=0, species_type='',
dipole=0, order=0):
r'''Calculates the second virial coefficient using the
comprehensive model in [1]_. See the notes for the calculation of `a` and
`b`.
.. math::
\frac{BP_c}{RT_c} =... |
r Fragments a molecule into a set of unique groups and counts as specified by the catalog. The molecule can either be an rdkit molecule object or a smiles string which will be parsed by rdkit. Returns a dictionary of groups and their counts according to the indexes of the catalog provided. Parameters ---------- catalog... | def smarts_fragment(catalog, rdkitmol=None, smi=None):
r'''Fragments a molecule into a set of unique groups and counts as
specified by the `catalog`. The molecule can either be an rdkit
molecule object, or a smiles string which will be parsed by rdkit.
Returns a dictionary of groups and their counts ac... |
Method to compute all available properties with the Joback method ; returns their results as a dict. For the tempearture dependent values Cpig and mul both the coefficients and objects to perform calculations are returned. | def estimate(self):
'''Method to compute all available properties with the Joback method;
returns their results as a dict. For the tempearture dependent values
Cpig and mul, both the coefficients and objects to perform calculations
are returned.
'''
# Pre-generate the coe... |
r Estimates the normal boiling temperature of an organic compound using the Joback method as a function of chemical structure only... math:: T_b = 198. 2 + \ sum_i { T_ { b i }} For 438 compounds tested by Joback the absolute average error was 12. 91 K and standard deviation was 17. 85 K ; the average relative error wa... | def Tb(counts):
r'''Estimates the normal boiling temperature of an organic compound
using the Joback method as a function of chemical structure only.
.. math::
T_b = 198.2 + \sum_i {T_{b,i}}
For 438 compounds tested by Joback, the absolute average error... |
r Estimates the melting temperature of an organic compound using the Joback method as a function of chemical structure only... math:: T_m = 122. 5 + \ sum_i { T_ { m i }} For 388 compounds tested by Joback the absolute average error was 22. 6 K and standard deviation was 24. 68 K ; the average relative error was 11. 2%... | def Tm(counts):
r'''Estimates the melting temperature of an organic compound using the
Joback method as a function of chemical structure only.
.. math::
T_m = 122.5 + \sum_i {T_{m,i}}
For 388 compounds tested by Joback, the absolute average error was
... |
r Estimates the critcal temperature of an organic compound using the Joback method as a function of chemical structure only or optionally improved by using an experimental boiling point. If the experimental boiling point is not provided it will be estimated with the Joback method as well... math:: T_c = T_b \ left [ 0.... | def Tc(counts, Tb=None):
r'''Estimates the critcal temperature of an organic compound using the
Joback method as a function of chemical structure only, or optionally
improved by using an experimental boiling point. If the experimental
boiling point is not provided it will be estimated w... |
r Estimates the critcal pressure of an organic compound using the Joback method as a function of chemical structure only. This correlation was developed using the actual number of atoms forming the molecule as well... math:: P_c = \ left [ 0. 113 + 0. 0032N_A - \ sum_i { P_ { c i }} \ right ] ^ { - 2 } In the above equ... | def Pc(counts, atom_count):
r'''Estimates the critcal pressure of an organic compound using the
Joback method as a function of chemical structure only. This
correlation was developed using the actual number of atoms forming
the molecule as well.
.. math::
... |
r Estimates the critcal volume of an organic compound using the Joback method as a function of chemical structure only... math:: V_c = 17. 5 + \ sum_i { V_ { c i }} In the above equation critical volume is calculated in cm^3/ mol ; it is converted to m^3/ mol here. 310 compounds were used by Joback in this determinatio... | def Vc(counts):
r'''Estimates the critcal volume of an organic compound using the
Joback method as a function of chemical structure only.
.. math::
V_c = 17.5 + \sum_i {V_{c,i}}
In the above equation, critical volume is calculated in cm^3/mol; it
... |
r Estimates the ideal - gas enthalpy of formation at 298. 15 K of an organic compound using the Joback method as a function of chemical structure only... math:: H_ { formation } = 68. 29 + \ sum_i { H_ { f i }} In the above equation enthalpy of formation is calculated in kJ/ mol ; it is converted to J/ mol here. 370 co... | def Hf(counts):
r'''Estimates the ideal-gas enthalpy of formation at 298.15 K of an
organic compound using the Joback method as a function of chemical
structure only.
.. math::
H_{formation} = 68.29 + \sum_i {H_{f,i}}
In the above equation, e... |
r Estimates the ideal - gas Gibbs energy of formation at 298. 15 K of an organic compound using the Joback method as a function of chemical structure only... math:: G_ { formation } = 53. 88 + \ sum { G_ { f i }} In the above equation Gibbs energy of formation is calculated in kJ/ mol ; it is converted to J/ mol here. ... | def Gf(counts):
r'''Estimates the ideal-gas Gibbs energy of formation at 298.15 K of an
organic compound using the Joback method as a function of chemical
structure only.
.. math::
G_{formation} = 53.88 + \sum {G_{f,i}}
In the above equation,... |
r Estimates the enthalpy of fusion of an organic compound at its melting point using the Joback method as a function of chemical structure only... math:: \ Delta H_ { fus } = - 0. 88 + \ sum_i H_ { fus i } In the above equation enthalpy of fusion is calculated in kJ/ mol ; it is converted to J/ mol here. For 155 compou... | def Hfus(counts):
r'''Estimates the enthalpy of fusion of an organic compound at its
melting point using the Joback method as a function of chemical
structure only.
.. math::
\Delta H_{fus} = -0.88 + \sum_i H_{fus,i}
In the above equation, ent... |
r Estimates the enthalpy of vaporization of an organic compound at its normal boiling point using the Joback method as a function of chemical structure only... math:: \ Delta H_ { vap } = 15. 30 + \ sum_i H_ { vap i } In the above equation enthalpy of fusion is calculated in kJ/ mol ; it is converted to J/ mol here. Fo... | def Hvap(counts):
r'''Estimates the enthalpy of vaporization of an organic compound at
its normal boiling point using the Joback method as a function of
chemical structure only.
.. math::
\Delta H_{vap} = 15.30 + \sum_i H_{vap,i}
In the abov... |
r Computes the ideal - gas polynomial heat capacity coefficients of an organic compound using the Joback method as a function of chemical structure only... math:: C_p^ { ig } = \ sum_i a_i - 37. 93 + \ left [ \ sum_i b_i + 0. 210 \ right ] T + \ left [ \ sum_i c_i - 3. 91 \ cdot 10^ { - 4 } \ right ] T^2 + \ left [ \ s... | def Cpig_coeffs(counts):
r'''Computes the ideal-gas polynomial heat capacity coefficients
of an organic compound using the Joback method as a function of
chemical structure only.
.. math::
C_p^{ig} = \sum_i a_i - 37.93 + \left[ \sum_i b_i + 0.210 \right] T
... |
r Computes the liquid phase viscosity Joback coefficients of an organic compound using the Joback method as a function of chemical structure only... math:: \ mu_ { liq } = \ text { MW } \ exp \ left ( \ frac { \ sum_i \ mu_a - 597. 82 } { T } + \ sum_i \ mu_b - 11. 202 \ right ) 288 compounds were used by Joback in thi... | def mul_coeffs(counts):
r'''Computes the liquid phase viscosity Joback coefficients
of an organic compound using the Joback method as a function of
chemical structure only.
.. math::
\mu_{liq} = \text{MW} \exp\left( \frac{ \sum_i \mu_a - 597.82}{T}
+... |
r Computes ideal - gas heat capacity at a specified temperature of an organic compound using the Joback method as a function of chemical structure only... math:: C_p^ { ig } = \ sum_i a_i - 37. 93 + \ left [ \ sum_i b_i + 0. 210 \ right ] T + \ left [ \ sum_i c_i - 3. 91 \ cdot 10^ { - 4 } \ right ] T^2 + \ left [ \ su... | def Cpig(self, T):
r'''Computes ideal-gas heat capacity at a specified temperature
of an organic compound using the Joback method as a function of
chemical structure only.
.. math::
C_p^{ig} = \sum_i a_i - 37.93 + \left[ \sum_i b_i + 0.210 \right] T
+... |
r Computes liquid viscosity at a specified temperature of an organic compound using the Joback method as a function of chemical structure only... math:: \ mu_ { liq } = \ text { MW } \ exp \ left ( \ frac { \ sum_i \ mu_a - 597. 82 } { T } + \ sum_i \ mu_b - 11. 202 \ right ) Parameters ---------- T: float Temperature ... | def mul(self, T):
r'''Computes liquid viscosity at a specified temperature
of an organic compound using the Joback method as a function of
chemical structure only.
.. math::
\mu_{liq} = \text{MW} \exp\left( \frac{ \sum_i \mu_a - 597.82}{T}
+ \sum_i \m... |
r Calculate the viscosity of a solute using the form proposed by [ 1 ] _ Parameters are needed and a temperature. Units are Kelvin and Pa * s. | def Laliberte_viscosity_i(T, w_w, v1, v2, v3, v4, v5, v6):
r'''Calculate the viscosity of a solute using the form proposed by [1]_
Parameters are needed, and a temperature. Units are Kelvin and Pa*s.
.. math::
\mu_i = \frac{\exp\left( \frac{v_1(1-w_w)^{v_2}+v_3}{v_4 t +1}\right)}
{v_5(1... |
r Calculate the viscosity of an aqueous mixture using the form proposed by [ 1 ] _. Parameters are loaded by the function as needed. Units are Kelvin and Pa * s. | def Laliberte_viscosity(T, ws, CASRNs):
r'''Calculate the viscosity of an aqueous mixture using the form proposed by [1]_.
Parameters are loaded by the function as needed. Units are Kelvin and Pa*s.
.. math::
\mu_m = \mu_w^{w_w} \Pi\mu_i^{w_i}
Parameters
----------
T : float
Te... |
r Calculate the density of water using the form proposed by [ 1 ] _. No parameters are needed just a temperature. Units are Kelvin and kg/ m^3h. | def Laliberte_density_w(T):
r'''Calculate the density of water using the form proposed by [1]_.
No parameters are needed, just a temperature. Units are Kelvin and kg/m^3h.
.. math::
\rho_w = \frac{\left\{\left([(-2.8054253\times 10^{-10}\cdot t +
1.0556302\times 10^{-7})t - 4.6170461\times ... |
r Calculate the density of a solute using the form proposed by Laliberte [ 1 ] _. Parameters are needed and a temperature and water fraction. Units are Kelvin and Pa * s. | def Laliberte_density_i(T, w_w, c0, c1, c2, c3, c4):
r'''Calculate the density of a solute using the form proposed by Laliberte [1]_.
Parameters are needed, and a temperature, and water fraction. Units are Kelvin and Pa*s.
.. math::
\rho_{app,i} = \frac{(c_0[1-w_w]+c_1)\exp(10^{-6}[t+c_4]^2)}
... |
r Calculate the density of an aqueous electrolyte mixture using the form proposed by [ 1 ] _. Parameters are loaded by the function as needed. Units are Kelvin and Pa * s. | def Laliberte_density(T, ws, CASRNs):
r'''Calculate the density of an aqueous electrolyte mixture using the form proposed by [1]_.
Parameters are loaded by the function as needed. Units are Kelvin and Pa*s.
.. math::
\rho_m = \left(\frac{w_w}{\rho_w} + \sum_i \frac{w_i}{\rho_{app_i}}\right)^{-1}
... |
r Calculate the heat capacity of a solute using the form proposed by [ 1 ] _ Parameters are needed and a temperature and water fraction. | def Laliberte_heat_capacity_i(T, w_w, a1, a2, a3, a4, a5, a6):
r'''Calculate the heat capacity of a solute using the form proposed by [1]_
Parameters are needed, and a temperature, and water fraction.
.. math::
Cp_i = a_1 e^\alpha + a_5(1-w_w)^{a_6}
\alpha = a_2 t + a_3 \exp(0.01t) + a_4(1-... |
r Calculate the heat capacity of an aqueous electrolyte mixture using the form proposed by [ 1 ] _. Parameters are loaded by the function as needed. | def Laliberte_heat_capacity(T, ws, CASRNs):
r'''Calculate the heat capacity of an aqueous electrolyte mixture using the
form proposed by [1]_.
Parameters are loaded by the function as needed.
.. math::
TODO
Parameters
----------
T : float
Temperature of fluid [K]
ws : a... |
r This function handles the calculation of the electrical conductivity of a dilute electrolytic aqueous solution. Requires the mole fractions of each ion the molar density of the whole mixture and ionic conductivity coefficients for each ion... math:: \ lambda = \ sum_i \ lambda_i^ \ circ z_i \ rho_m Parameters -------... | def dilute_ionic_conductivity(ionic_conductivities, zs, rhom):
r'''This function handles the calculation of the electrical conductivity of
a dilute electrolytic aqueous solution. Requires the mole fractions of
each ion, the molar density of the whole mixture, and ionic conductivity
coefficients for e... |
r This function handles the calculation of the electrical conductivity of an electrolytic aqueous solution with one electrolyte in solution. It handles temperature dependency and concentrated solutions. Requires the temperature of the solution ; its molality and four sets of coefficients lambda_coeffs A_coeffs B and mu... | def conductivity_McCleskey(T, M, lambda_coeffs, A_coeffs, B, multiplier, rho=1000.):
r'''This function handles the calculation of the electrical conductivity of
an electrolytic aqueous solution with one electrolyte in solution. It
handles temperature dependency and concentrated solutions. Requires the
... |
r This function handles the retrieval of a chemical s conductivity. 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 conductivity(CASRN=None, AvailableMethods=False, Method=None, full_info=True):
r'''This function handles the retrieval of a chemical's conductivity.
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.
Functio... |
r Calculate the thermal conductivity of an aqueous mixture of electrolytes using the form proposed by Magomedov [ 1 ] _. Parameters are loaded by the function as needed. Function will fail if an electrolyte is not in the database. | def thermal_conductivity_Magomedov(T, P, ws, CASRNs, k_w=None):
r'''Calculate the thermal conductivity of an aqueous mixture of
electrolytes using the form proposed by Magomedov [1]_.
Parameters are loaded by the function as needed. Function will fail if an
electrolyte is not in the database.
.. ma... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.