a }Cb'/@shdZddlZddlZddlZddlmZmZmZddl m Z ddl m Z ddl mZGdddeZdS) an Author: Vegard Gjeldvik Jervell Date: December 2021 Purpose: Implementation of the model proposed by Kempers (J. Chem. Phys. 115, 6330, 2001) for prediction of the Soret coefficient doi : http://dx.doi.org/10.1063/1.1398315 Requires: numpy, scipy, ThermoPack (https://github.com/SINTEF/thermopack), KineticGas (https://github.com/vegardjervell/Kineticgas) N) gas_constantAvogadro Boltzmann)root)cubic) KineticGasc@sXeZdZdddZdddZddd Zdd d Zdd d ZdddZddZ ddZ dS)KempersNc s0|_d_fddjdD}d|vr\td|dt_jjdn~tt |t t |krd fd d t |D}td |d jd |dt_jjdn_|durt fdd|dD_ n t |_ t|j ||d_|_dS)a :param comps (str): comma separated list of components :param eos (ThermoPack): Initialized Equation of State object, initialized with components 'comp' :param alpha_t0_N (int, optional): Order of approximation of Enskog solutions :param sigma (array, optional): Hard sphere diameters [m] :param eps_div_k (array, optional): Interaction potential well depth [k_B] :param mole_weights (array, optional): Molar masses [g / mol] csg|]}|qS) getcompindex.0compeosr c/Users/vegardjervell/Documents/master/model/venv/lib/python3.9/site-packages/kempers01/kempers01.py z$Kempers.__init__..,zfEquation of state and model must be initialized with same components. I'm initializing using SRK with z now to avoid crashingZSRKc3s|]}|VqdS)N)Z get_comp_name)rirr r %rz#Kempers.__init__..zpEquation of state and model must be initialized with same components in the same order but are initialized with z and z". I'm initializing using SRK with Ncs g|]}jj|qSr )rZcompmoleweightr r )selfr rr0r) mole_weightssigma eps_div_k)comps total_molessplitwarningswarnrrinitanynparraysortedjoinrcopyr kinetic_gas alpha_t0_N) rrrr*rrrZ eoscomp_indsZeoscompsr )rrr__init__sD    " zKempers.__init__FcCs,t}|jj||||dd\}} |jj||||dd\} } |jj|d|ddd\} } |||||}|jj|||||jd}| \}}| \}}| \}}|\}}|d}|||||||||||||||||d||}t || g}||}|dur$||}||fS|Sd S) a Get soret coefficients at specified phase point, for binary mixture, center of volume frame of reference :param T (float): Temperature [K] :param p (float): Pressure [Pa] :param x (ndarray): Composition [mole fraction] :param phase (int): ThermoPack phase key :param kin (bool, optional): Return kinetic gas value? :param BH (bool, optional): Use Barker-Henderson diameters? :return: (ndarray) soret coefficients Tdvdndhdnh㈵>BHNrrrN) rrspecific_volumeenthalpydmudx_TPr)alpha_T0r*r$r%)rTpxphasekinr3Rvr-hr/h0dh0dndmudxr9v1v2h1h2h10h20x1x2dmu1dx1alpha_1alphasoret kin_contribr r rget_binary_soret_cov7s$ P zKempers.get_binary_soret_covc sPtdkr |j|||dSt|jj||dd\}|jj||dd\}|jjdddd\} ||||jj|||j d} t|j f dd } t | | } | j d ur t d td td t|dt| j tj} | j } n| j } | }|durH}||fS|SdS)a Get soret coefficients at specified phase point, center of volume frame of reference :param T (float): Temperature [K] :param p (float): Pressure [Pa] :param x (ndarray): Composition [mole fraction] :param phase (int): ThermoPack phase key :param kin (bool, optional): Return kinetic gas value? :param BH (bool, optional): Use Barker-Henderson diameters? :return: (ndarray) soret coefficients r1)r>Tr,r.r0r2cst}tdD]dd d d  dd d dt  fddtdD|<qt d |d<|S)Nr rc3sR|]J}|fd|fd|d||VqdSrr Nr rj)rOrDr-rr<r rrsz8Kempers.get_soret_cov..eq_set..r$ZzerosrangesumrOZeqs r4r?r:r9rCr/rDr-r<rOrreq_setys .   z%Kempers.get_soret_cov..eq_setF+Solution did not converge for composition :, Temperature :z , Pressure : gj@N)lenrRrrr6r7r8r)r9r*r<rsuccessr r!strr$ full_likenanrr:r;r<r=r>r3r@rArBZ initial_guessr\ZsolvedrOrPrQr rZr get_soret_cov]s,    . zKempers.get_soret_covcCs(t}|j||||\}|jj||||dd\} } |jj|d|ddd\} } |||||} |jj|||||jd}|j\}}| \}}| \}}|\}}| d}|||||||||||||||||d||}t || g}||}|dur ||}||fS|SdS) a Get soret coefficients at specified phase point, for binary mixture, center of mass frame of reference :param T (float): Temperature [K] :param p (float): Pressure [Pa] :param x (ndarray): Composition [mole fraction] :param phase (int): ThermoPack phase key :param kin (bool, optional): Return kinetic gas value? :param BH (bool, optional): Use Barker-Henderson diameters? :return: (ndarray) soret coefficients Tr.r0r1r2r5rN) rrr6r7r8r)r9r*rr$r%)rr:r;r<r=r>r3r?r@rAr/rBrCrDr9m1m2rGrHrIrJrKrLrMrNrOrPrQr r rget_binary_soret_coms(  6 zKempers.get_binary_soret_comc s<tdkr"|j||||dSt|j|j||\}|jj||dd\}|jjdddd\} ||||jj |||j d} t|j f dd} t | | } | j d ur td td tt| j tj} n| j } | }|dur4}||fS|Sd S) a Get soret coefficients at specified phase point, center of mass frame of reference :param T (float): Temperature [K] :param p (float): Pressure [Pa] :param x (ndarray): Composition [mole fraction] :param phase (int): ThermoPack phase key :param kin (bool, optional): Return kinetic gas value? :param BH (bool, optional): Use Barker-Henderson diameters? :return: (ndarray) soret coefficients r1r>r3Tr.r0r2cst}tdD]dddd dd ddt  fddtdD|<qt d |d<|S)Nr rc3sR|]J}|fd|fd|d||VqdSrSr rT)MrOrDrr<r rrsz8Kempers.get_soret_com..eq_set..rVrY rjr4r?r:r9rCr/rDr<r[rr\s .   z%Kempers.get_soret_com..eq_setFr]r^N)r_rhrrrr6r7r8r)r9r*r<rr`r r!rar$rbrcrdr rkr get_soret_coms,     zKempers.get_soret_comcCs@|dkr|j||||||dS|dkr<|j||||||dSdS)a Get soret coefficients at specified phase point :param T (float): Temperature [K] :param p (float): Pressure [Pa] :param x (ndarray): Composition [mole fraction] :param phase (int): ThermoPack phase key :param mode (str): 'com' or 'cov' to determine mode :param kin (bool, optional): Return kinetic gas value? :param BH (bool, optional): Use Barker-Henderson diameters? :return: (ndarray) Soret coefficients ZcovricomN)rerl)rr:r;r<r=moder>r3r r r get_sorets zKempers.get_soretc Csv|jj||||dd\}}|jj|||j||jdd\}}|jj|||j||jdd\} } |tj| |ddS)z Calculate chemical potential derivative with respect to number of moles at constant temperature and pressure :return: ndarray, dmudn[i,j] = dmu_i / dn_j Tr,)dmudn)dpdnr)Zaxes)rr6Zchemical_potential_tvrZ pressure_tvr$Z tensordot) rr:r;r<r=r@r-muZdmudn_TVZpresrqr r rdmudn_TPs  $zKempers.dmudn_TPcCs$t|}|||||}||jS)z Calculate chemical potential derivative with respect to mole fraction of components at constant temperature and pressure :return: ndarray, dmudx[i,j] = dmu_i / dx_j )r$r%rsr)rr:r;r<r=rpr r rr8s zKempers.dmudx_TP)r NNN)FF)FF)FF)FF)FF) __name__ __module__ __qualname__r+rRrerhrlrorsr8r r r rrs & & 8 & :  r)__doc__r platformZnumpyr$Zscipy.constantsrrrZscipy.optimizerZpyctprZpykingasrobjectrr r r rs