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# -*- coding: utf-8 -*- Copyright (C) 2016, Caleb Bell <Caleb.Andrew.Bell@gmail.com>
Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.'''
'polarizability_from_RI', 'molar_refractivity_from_RI', 'RI_from_molar_refractivity']
sep='\t', index_col=0)
full_info=True): r'''This function handles the retrieval of a chemical's refractive index. 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.
Function has data for approximately 4500 chemicals.
Parameters ---------- CASRN : string CASRN [-]
Returns ------- RI : float Refractive Index on Na D line, [-] T : float, only returned if full_info == True Temperature at which refractive index reading was made methods : list, only returned if AvailableMethods == True List of methods which can be used to obtain RI with the given inputs
Other Parameters ---------------- Method : string, optional A string for the method name to use, as defined by constants in RI_methods AvailableMethods : bool, optional If True, function will determine which methods can be used to obtain RI for the desired chemical, and will return methods instead of RI full_info : bool, optional If True, function will return the temperature at which the refractive index reading was made
Notes ----- Only one source is available in this function. It is:
* 'CRC', a compillation of Organic RI data in [1]_.
Examples -------- >>> refractive_index(CASRN='64-17-5') (1.3611, 293.15)
References ---------- .. [1] Haynes, W.M., Thomas J. Bruno, and David R. Lide. CRC Handbook of Chemistry and Physics, 95E. Boca Raton, FL: CRC press, 2014. ''' def list_methods(): methods = [] if CASRN in CRC_RI_organic.index: methods.append(CRC) methods.append(NONE) return methods if AvailableMethods: return list_methods() if not Method: Method = list_methods()[0]
if Method == CRC: _RI = float(CRC_RI_organic.at[CASRN, 'RI']) if full_info: _T = float(CRC_RI_organic.at[CASRN, 'RIT']) elif Method == NONE: _RI, _T = None, None else: raise Exception('Failure in in function') if full_info: return _RI, _T else: return _RI
r'''Returns the polarizability of a fluid given its molar volume and refractive index.
.. math:: \alpha = \left(\frac{3}{4\pi N_A}\right) \left(\frac{n^2-1}{n^2+2}\right)V_m
Parameters ---------- RI : float Refractive Index on Na D line, [-] Vm : float Molar volume of fluid, [m^3/mol]
Returns ------- alpha : float Polarizability [m^3]
Notes ----- This Lorentz-Lorentz-expression is most correct when van der Waals interactions dominate. Alternate conversions have been suggested. This is often expressed in units of cm^3 or Angstrom^3. To convert to these units, multiply by 1E9 or 1E30 respectively.
Examples -------- >>> polarizability_from_RI(1.3611, 5.8676E-5) 5.147658123614415e-30
References ---------- .. [1] Panuganti, Sai R., Fei Wang, Walter G. Chapman, and Francisco M. Vargas. "A Simple Method for Estimation of Dielectric Constants and Polarizabilities of Nonpolar and Slightly Polar Hydrocarbons." International Journal of Thermophysics 37, no. 7 (June 6, 2016): 1-24. doi:10.1007/s10765-016-2075-8. ''' alpha = 3/(4*pi*N_A)*(RI**2-1)/(RI**2+2)*Vm return alpha
r'''Returns the molar refractivity of a fluid given its molar volume and refractive index.
.. math:: R_m = \left(\frac{n^2-1}{n^2+2}\right)V_m
Parameters ---------- RI : float Refractive Index on Na D line, [-] Vm : float Molar volume of fluid, [m^3/mol]
Returns ------- Rm : float Molar refractivity [m^3/mol]
Notes -----
Examples -------- >>> molar_refractivity_from_RI(1.3611, 5.8676E-5) 1.2985217089649597e-05
References ---------- .. [1] Panuganti, Sai R., Fei Wang, Walter G. Chapman, and Francisco M. Vargas. "A Simple Method for Estimation of Dielectric Constants and Polarizabilities of Nonpolar and Slightly Polar Hydrocarbons." International Journal of Thermophysics 37, no. 7 (June 6, 2016): 1-24. doi:10.1007/s10765-016-2075-8. ''' Rm = (RI**2-1)/(RI**2+2)*Vm return Rm
r'''Returns the refractive index of a fluid given its molar volume and molar refractivity.
.. math:: RI = \sqrt{\frac{-2R_m - V_m}{R_m-V_m}}
Parameters ---------- Rm : float Molar refractivity [m^3/mol] Vm : float Molar volume of fluid, [m^3/mol]
Returns ------- RI : float Refractive Index on Na D line, [-]
Notes -----
Examples -------- >>> RI_from_molar_refractivity(1.2985e-5, 5.8676E-5) 1.3610932757685672
References ---------- .. [1] Panuganti, Sai R., Fei Wang, Walter G. Chapman, and Francisco M. Vargas. "A Simple Method for Estimation of Dielectric Constants and Polarizabilities of Nonpolar and Slightly Polar Hydrocarbons." International Journal of Thermophysics 37, no. 7 (June 6, 2016): 1-24. doi:10.1007/s10765-016-2075-8. ''' Rm = ((-2*Rm - Vm)/(Rm-Vm))**0.5 return Rm
### Mixtures
#def Lorentz_Lorenz(ws=None, RIs=None, rhos=None, rho=None): # if not length_check([ws, RIs, rhos]): # raise Exception('Input dimentions are inconsistent') |