Detailed Description

Definition at line 15 of file VTPRCubic.h.

#include <VTPRCubic.h>

Inheritance diagram for VTPRCubic:

Public Member Functions
	VTPRCubic (std::vector< double > Tc, std::vector< double > pc, std::vector< double > acentric, double R_u, const UNIFACLibrary::UNIFACParameterLibrary &lib)

	VTPRCubic (double Tc, double pc, double acentric, double R_u, const UNIFACLibrary::UNIFACParameterLibrary &lib)

UNIFAC::UNIFACMixture &	get_unifaq ()
	Get a reference to the managed UNIFAC instance. More...

double	gE_R_RT (double tau, const std::vector< double > &x, std::size_t itau)
	Calculate the non-dimensionalized gE/RT term. More...

double	d_gE_R_RT_dxi (double tau, const std::vector< double > &x, std::size_t itau, std::size_t i, bool xN_independent)

double	gE_R (double tau, const std::vector< double > &x, std::size_t itau)

double	d_gE_R_dxi (double tau, const std::vector< double > &x, std::size_t itau, std::size_t i, bool xN_independent)

double	am_term (double tau, const std::vector< double > &x, std::size_t itau)
	The n-th derivative of \(a_m\) with respect to \(\tau\). More...

double	sum_xi_aii_bii (double tau, const std::vector< double > &x, std::size_t itau)

double	d_sum_xi_aii_bii_dxi (double tau, const std::vector< double > &x, std::size_t itau, std::size_t i, bool xN_independent)

double	d_am_term_dxi (double tau, const std::vector< double > &x, std::size_t itau, std::size_t i, bool xN_independent)
	The first composition derivative of \(a_m\) as well as derivatives with respect to \(\tau\). More...

double	d2_am_term_dxidxj (double tau, const std::vector< double > &x, std::size_t itau, std::size_t i, std::size_t j, bool xN_independent)
	The second composition derivative of \(a_m\) as well as derivatives with respect to \(\tau\). More...

double	d3_am_term_dxidxjdxk (double tau, const std::vector< double > &x, std::size_t itau, std::size_t i, std::size_t j, std::size_t k, bool xN_independent)
	The third composition derivative of \(a_m\) as well as derivatives with respect to \(\tau\). More...

double	bm_term (const std::vector< double > &x)
	The term \(b_{\rm m}\) (mixture co-volume) More...

double	bij_term (std::size_t i, std::size_t j)

double	d_bm_term_dxi (const std::vector< double > &x, std::size_t i, bool xN_independent)
	The first composition derivative of \(b_m\). More...

double	d2_bm_term_dxidxj (const std::vector< double > &x, std::size_t i, std::size_t j, bool xN_independent)
	The second composition derivative of \(b_m\). More...

double	d3_bm_term_dxidxjdxk (const std::vector< double > &x, std::size_t i, std::size_t j, std::size_t k, bool xN_independent)
	The third composition derivative of \(b_m\). More...

void	set_interaction_parameter (const std::size_t mgi1, const std::size_t mgi2, const std::string &parameter, const double value)

void	set_Q_k (const size_t sgi, const double value)
	Modify the surface parameter Q_k of the sub group sgi. More...

double	get_Q_k (const size_t sgi) const
	Retrieve the surface parameter Q_k of the sub group sgi. More...

double	get_interaction_parameter (const std::size_t mgi1, const std::size_t mgi2, const std::string &parameter)

std::vector< double >	ln_fugacity_coefficient (const std::vector< double > &z, double rhomolar, double p, double T)

Public Member Functions inherited from PengRobinson
	PengRobinson (std::vector< double > Tc, std::vector< double > pc, std::vector< double > acentric, double R_u, std::vector< double > C1=std::vector< double >(), std::vector< double > C2=std::vector< double >(), std::vector< double > C3=std::vector< double >())

	PengRobinson (double Tc, double pc, double acentric, double R_u)

double	a0_ii (std::size_t i)

double	b0_ii (std::size_t i)

double	m_ii (std::size_t i)
	Get the m_ii variable in the alpha term inculuded in the attractive part. More...

Public Member Functions inherited from AbstractCubic
	AbstractCubic (std::vector< double > Tc, std::vector< double > pc, std::vector< double > acentric, double R_u, double Delta_1, double Delta_2, std::vector< double > C1=std::vector< double >(), std::vector< double > C2=std::vector< double >(), std::vector< double > C3=std::vector< double >())
	The abstract base clase for the concrete implementations of the cubic equations of state. More...

virtual	~AbstractCubic ()

void	set_alpha (const std::vector< double > &C1, const std::vector< double > &C2, const std::vector< double > &C3)
	Set the constants for the Mathias-Copeman alpha function, or if C1,C2,C3 are all empty, set the default alpha model. More...

void	set_alpha_function (std::size_t i, shared_ptr< AbstractCubicAlphaFunction > &acaf)
	Set the alpha function for the i-th component. More...

shared_ptr< AbstractCubicAlphaFunction >	get_alpha_function (std::size_t i)
	Get the alpha function for the i-th component. More...

const std::vector< shared_ptr< AbstractCubicAlphaFunction > > &	get_all_alpha_functions ()
	Get all the alpha functions. More...

void	set_all_alpha_functions (const std::vector< shared_ptr< AbstractCubicAlphaFunction >> &alpha)
	Set all the alpha functions. More...

const std::vector< std::vector< double > > &	get_kmat ()
	Get the entire kij matrix in one shot. More...

void	set_kmat (const std::vector< std::vector< double >> &k)
	Set the entire kij matrix in one shot. More...

void	set_kij (std::size_t i, std::size_t j, double val)
	Set the kij factor for the ij pair. More...

double	get_kij (std::size_t i, std::size_t j)
	Get the kij factor for the ij pair. More...

std::vector< double > &	get_Tc ()
	Get the vector of critical temperatures (in K) More...

std::vector< double > &	get_pc ()
	Get the vector of critical pressures (in Pa) More...

std::vector< double > &	get_acentric ()
	Get the vector of acentric factors. More...

double	get_Delta_1 ()
	Read-only accessor for value of Delta_1. More...

double	get_Delta_2 ()
	Read-only accessor for value of Delta_2. More...

double	get_R_u ()
	Read-only accessor for value of R_u (universal gas constant) More...

void	set_Tr (double Tr)
	Set the reducing temperature to be used. More...

void	set_rhor (double rhor)
	Set the reducing density to be used. More...

double	get_Tr ()
	Get the reducing temperature to be used. More...

double	get_rhor ()
	Get the reducing density to be used. More...

void	set_C_MC (std::size_t i, double c1, double c2, double c3)
	Set the three Mathias-Copeman constants in one shot for the component i of a mixture. More...

void	set_C_Twu (std::size_t i, double L, double M, double N)
	Set the three Twu constants in one shot for the component i of a mixture. More...

virtual double	alphar (double tau, double delta, const std::vector< double > &x, std::size_t itau, std::size_t idelta)
	The residual non-dimensionalized Helmholtz energy \(\alpha^r\). More...

virtual double	d_alphar_dxi (double tau, double delta, const std::vector< double > &x, std::size_t itau, std::size_t idelta, std::size_t i, bool xN_independent)
	The first composition derivative of \(\alpha^r\) as well as derivatives with respect to \(\tau\) and \(\delta\). More...

virtual double	d2_alphar_dxidxj (double tau, double delta, const std::vector< double > &x, std::size_t itau, std::size_t idelta, std::size_t i, std::size_t j, bool xN_independent)
	The second composition derivative of \(\alpha^r\) as well as derivatives with respect to \(\tau\) and \(\delta\). More...

virtual double	d3_alphar_dxidxjdxk (double tau, double delta, const std::vector< double > &x, std::size_t itau, std::size_t idelta, std::size_t i, std::size_t j, std::size_t k, bool xN_independent)
	The third composition derivative of \(\alpha^r\) as well as derivatives with respect to \(\tau\) and \(\delta\). More...

virtual double	cm_term ()
	The term \(c_{\rm m}\) (volume translation) More...

void	set_cm (double val)
	Set the volume translation parameter. More...

double	get_cm ()
	Get the volume translation parameter. More...

double	aij_term (double tau, std::size_t i, std::size_t j, std::size_t itau)
	The n-th \(\tau\) derivative of \(a_{ij}(\tau)\). More...

double	u_term (double tau, std::size_t i, std::size_t j, std::size_t itau)

double	aii_term (double tau, std::size_t i, std::size_t itau)

double	psi_minus (double delta, const std::vector< double > &x, std::size_t itau, std::size_t idelta)
	The term \( \psi^{(-)}\) and its \(\tau\) and \( \delta \) derivatives. More...

double	d_psi_minus_dxi (double delta, const std::vector< double > &x, std::size_t itau, std::size_t idelta, std::size_t i, bool xN_independent)
	The third composition derivative of \( \psi^{(-)}\) and its \( \delta \) derivatives. More...

double	d2_psi_minus_dxidxj (double delta, const std::vector< double > &x, std::size_t itau, std::size_t idelta, std::size_t i, std::size_t j, bool xN_independent)
	The second composition derivative of \( \psi^{(-)}\) and its \( \delta \) derivatives. More...

double	d3_psi_minus_dxidxjdxk (double delta, const std::vector< double > &x, std::size_t itau, std::size_t idelta, std::size_t i, std::size_t j, std::size_t k, bool xN_independent)
	The third composition derivative of \( \psi^{(-)}\) and its \( \delta \) derivatives. More...

double	PI_12 (double delta, const std::vector< double > &x, std::size_t idelta)
	The term \( \Pi_{12}\) and its \( \delta \) derivatives. More...

double	d_PI_12_dxi (double delta, const std::vector< double > &x, std::size_t idelta, std::size_t i, bool xN_independent)
	The first composition derivative of \( \Pi_{12}\) and its \( \delta \) derivatives. More...

double	d2_PI_12_dxidxj (double delta, const std::vector< double > &x, std::size_t idelta, std::size_t i, std::size_t j, bool xN_independent)
	The second composition derivative of \( \Pi_{12}\) and its \( \delta \) derivatives. More...

double	d3_PI_12_dxidxjdxk (double delta, const std::vector< double > &x, std::size_t idelta, std::size_t i, std::size_t j, std::size_t k, bool xN_independent)
	The third composition derivative of \( \Pi_{12}\) and its \( \delta \) derivatives. More...

double	tau_times_a (double tau, const std::vector< double > &x, std::size_t itau)
	The term \( \tau\cdot a_m(\tau)\) and its \( \tau \) derivatives. More...

double	d_tau_times_a_dxi (double tau, const std::vector< double > &x, std::size_t itau, std::size_t i, bool xN_independent)
	The first composition derivative of \( \tau\cdot a_m(\tau)\) and its \( \tau \) derivatives. More...

double	d2_tau_times_a_dxidxj (double tau, const std::vector< double > &x, std::size_t itau, std::size_t i, std::size_t j, bool xN_independent)
	The second composition derivative of \( \tau\cdot a_m(\tau)\) and its \( \tau \) derivatives. More...

double	d3_tau_times_a_dxidxjdxk (double tau, const std::vector< double > &x, std::size_t itau, std::size_t i, std::size_t j, std::size_t k, bool xN_independent)
	The third composition derivative of \( \tau\cdot a_m(\tau)\) and its \( \tau \) derivatives. More...

double	psi_plus (double delta, const std::vector< double > &x, std::size_t idelta)
	The term \( \psi^{(+)}\) and its \( \delta \) derivatives. More...

double	d_psi_plus_dxi (double delta, const std::vector< double > &x, std::size_t idelta, std::size_t i, bool xN_independent)
	The first composition derivative of \( \psi^{(+)}\) and its \( \delta \) derivatives. More...

double	d2_psi_plus_dxidxj (double delta, const std::vector< double > &x, std::size_t idelta, std::size_t i, std::size_t j, bool xN_independent)
	The second composition derivative of \( \psi^{(+)}\) and its \( \delta \) derivatives. More...

double	d3_psi_plus_dxidxjdxk (double delta, const std::vector< double > &x, std::size_t idelta, std::size_t i, std::size_t j, std::size_t k, bool xN_independent)
	The third composition derivative of \( \psi^{(+)}\) and its \( \delta \) derivatives. More...

double	c_term (const std::vector< double > &x)
	The term \(c\) used in the pure composition partial derivatives of \(\psi^{(+)}\). More...

double	d_c_term_dxi (const std::vector< double > &x, std::size_t i, bool xN_independent)
	The first composition derivative of the term \(c\) used in the pure composition partial derivatives of \(\psi^{(+)}\). More...

double	d2_c_term_dxidxj (const std::vector< double > &x, std::size_t i, std::size_t j, bool xN_independent)
	The second composition derivative of the term \(c\) used in the pure composition partial derivatives of \(\psi^{(+)}\). More...

double	d3_c_term_dxidxjdxk (const std::vector< double > &x, std::size_t i, std::size_t j, std::size_t k, bool xN_independent)
	The third composition derivative of the term \(c\) used in the pure composition partial derivatives of \(\psi^{(+)}\). More...

double	A_term (double delta, const std::vector< double > &x)
	The term \(A\) used in the pure composition partial derivatives of \(\psi^{(+)}\). More...

double	d_A_term_dxi (double delta, const std::vector< double > &x, std::size_t i, bool xN_independent)
	The first composition derivative of the term \(A\) used in the pure composition partial derivatives of \(\psi^{(+)}\). More...

double	d2_A_term_dxidxj (double delta, const std::vector< double > &x, std::size_t i, std::size_t j, bool xN_independent)
	The second composition derivative of the term \(A\) used in the pure composition partial derivatives of \(\psi^{(+)}\). More...

double	d3_A_term_dxidxjdxk (double delta, const std::vector< double > &x, std::size_t i, std::size_t j, std::size_t k, bool xN_independent)
	The third composition derivative of the term \(A\) used in the pure composition partial derivatives of \(\psi^{(+)}\). More...

Additional Inherited Members
Protected Attributes inherited from AbstractCubic
double	rho_r
	The reducing density to be used [mol/m3]. More...

double	T_r
	The reducing temperature to be used [K]. More...

std::vector< double >	Tc
	Vector of critical temperatures (in K) More...

std::vector< double >	pc
	Vector of critical pressures (in Pa) More...

std::vector< double >	acentric
	Vector of acentric factors (unitless) More...

double	R_u
	The universal gas constant in J/(mol*K) More...

double	Delta_1
	The first cubic constant. More...

double	Delta_2
	The second cubic constant. More...

int	N
	Number of components in the mixture. More...

std::vector< std::vector< double > >	k
	The interaction parameters (k_ii = 0) More...

double	cm
	The volume translation parameter. More...

std::vector< shared_ptr< AbstractCubicAlphaFunction > >	alpha
	The vector of alpha functions for the pure components. More...

Constructor & Destructor Documentation

◆ VTPRCubic() [1/2]

VTPRCubic::VTPRCubic	(	std::vector< double >	Tc,
		std::vector< double >	pc,
		std::vector< double >	acentric,
		double	R_u,
		const UNIFACLibrary::UNIFACParameterLibrary &	lib
	)

inline

Definition at line 21 of file VTPRCubic.h.

◆ VTPRCubic() [2/2]

VTPRCubic::VTPRCubic	(	double	Tc,
		double	pc,
		double	acentric,
		double	R_u,
		const UNIFACLibrary::UNIFACParameterLibrary &	lib
	)

inline

Definition at line 25 of file VTPRCubic.h.

Member Function Documentation

◆ am_term()

double VTPRCubic::am_term	(	double	tau,
		const std::vector< double > &	x,
		std::size_t	itau
	)

inlinevirtual

The n-th derivative of \(a_m\) with respect to \(\tau\).

Parameters

tau	The reciprocal reduced temperature \(\tau=T_r/T\)
x	The vector of mole fractions
itau	The number of derivatives of \(a_m\) to take with respect to \(\tau\) (itau=0 is just a_m, itau=1 is d(a_m)/d(tau), etc.)

Reimplemented from AbstractCubic.

Definition at line 111 of file VTPRCubic.h.

◆ bij_term()

double VTPRCubic::bij_term	(	std::size_t	i,
		std::size_t	j
	)

inline

Definition at line 157 of file VTPRCubic.h.

◆ bm_term()

double VTPRCubic::bm_term ( const std::vector< double > & x )

inlinevirtual

The term \(b_{\rm m}\) (mixture co-volume)

Parameters

x	The vector of mole fractions

Reimplemented from AbstractCubic.

Definition at line 148 of file VTPRCubic.h.

◆ d2_am_term_dxidxj()

double VTPRCubic::d2_am_term_dxidxj	(	double	tau,
		const std::vector< double > &	x,
		std::size_t	itau,
		std::size_t	i,
		std::size_t	j,
		bool	xN_independent
	)

inlinevirtual

The second composition derivative of \(a_m\) as well as derivatives with respect to \(\tau\).

Parameters

tau	The reciprocal reduced temperature \(\tau=T_r/T\)
x	The vector of mole fractions
itau	The number of derivatives of \(a_m\) to take with respect to \(\tau\) (itau=0 is just a_m, itau=1 is d(a_m)/d(tau), etc.)
i	The first index
j	The second index
xN_independent	True if \(x_N\) is an independent variable, false otherwise (dependent on other \(N-1\) mole fractions)

Reimplemented from AbstractCubic.

Definition at line 132 of file VTPRCubic.h.

◆ d2_bm_term_dxidxj()

double VTPRCubic::d2_bm_term_dxidxj	(	const std::vector< double > &	x,
		std::size_t	i,
		std::size_t	j,
		bool	xN_independent
	)

inlinevirtual

The second composition derivative of \(b_m\).

Parameters

x	The vector of mole fractions
i	The first index
j	The second index
xN_independent	True if \(x_N\) is an independent variable, false otherwise (dependent on other \(N-1\) mole fractions)

Reimplemented from AbstractCubic.

Definition at line 174 of file VTPRCubic.h.

◆ d3_am_term_dxidxjdxk()

double VTPRCubic::d3_am_term_dxidxjdxk	(	double	tau,
		const std::vector< double > &	x,
		std::size_t	itau,
		std::size_t	i,
		std::size_t	j,
		std::size_t	k,
		bool	xN_independent
	)

inlinevirtual

The third composition derivative of \(a_m\) as well as derivatives with respect to \(\tau\).

Parameters

tau	The reciprocal reduced temperature \(\tau=T_r/T\)
x	The vector of mole fractions
itau	The number of derivatives of \(a_m\) to take with respect to \(\tau\) (itau=0 is just a_m, itau=1 is d(a_m)/d(tau), etc.)
i	The first index
j	The second index
k	The third index
xN_independent	True if \(x_N\) is an independent variable, false otherwise (dependent on other \(N-1\) mole fractions)

Reimplemented from AbstractCubic.

Definition at line 139 of file VTPRCubic.h.

◆ d3_bm_term_dxidxjdxk()

double VTPRCubic::d3_bm_term_dxidxjdxk	(	const std::vector< double > &	x,
		std::size_t	i,
		std::size_t	j,
		std::size_t	k,
		bool	xN_independent
	)

inlinevirtual

The third composition derivative of \(b_m\).

Parameters

x	The vector of mole fractions
i	The first index
j	The second index
k	The third index
xN_independent	True if \(x_N\) is an independent variable, false otherwise (dependent on other \(N-1\) mole fractions)

Reimplemented from AbstractCubic.

Definition at line 181 of file VTPRCubic.h.

◆ d_am_term_dxi()

double VTPRCubic::d_am_term_dxi	(	double	tau,
		const std::vector< double > &	x,
		std::size_t	itau,
		std::size_t	i,
		bool	xN_independent
	)

inlinevirtual

The first composition derivative of \(a_m\) as well as derivatives with respect to \(\tau\).

Parameters

tau	The reciprocal reduced temperature \(\tau=T_r/T\)
x	The vector of mole fractions
itau	The number of derivatives of \(a_m\) to take with respect to \(\tau\) (itau=0 is just a_m, itau=1 is d(a_m)/d(tau), etc.)
i	The first index
xN_independent	True if \(x_N\) is an independent variable, false otherwise (dependent on other \(N-1\) mole fractions)

Reimplemented from AbstractCubic.

Definition at line 128 of file VTPRCubic.h.

◆ d_bm_term_dxi()

double VTPRCubic::d_bm_term_dxi	(	const std::vector< double > &	x,
		std::size_t	i,
		bool	xN_independent
	)

inlinevirtual

The first composition derivative of \(b_m\).

Parameters

x	The vector of mole fractions
i	The first index
xN_independent	True if \(x_N\) is an independent variable, false otherwise (dependent on other \(N-1\) mole fractions)

Reimplemented from AbstractCubic.

Definition at line 160 of file VTPRCubic.h.

◆ d_gE_R_dxi()

double VTPRCubic::d_gE_R_dxi	(	double	tau,
		const std::vector< double > &	x,
		std::size_t	itau,
		std::size_t	i,
		bool	xN_independent
	)

inline

Definition at line 77 of file VTPRCubic.h.

◆ d_gE_R_RT_dxi()

double VTPRCubic::d_gE_R_RT_dxi	(	double	tau,
		const std::vector< double > &	x,
		std::size_t	itau,
		std::size_t	i,
		bool	xN_independent
	)

inline

Definition at line 41 of file VTPRCubic.h.

◆ d_sum_xi_aii_bii_dxi()

double VTPRCubic::d_sum_xi_aii_bii_dxi	(	double	tau,
		const std::vector< double > &	x,
		std::size_t	itau,
		std::size_t	i,
		bool	xN_independent
	)

inline

Definition at line 121 of file VTPRCubic.h.

◆ gE_R()

double VTPRCubic::gE_R	(	double	tau,
		const std::vector< double > &	x,
		std::size_t	itau
	)

inline

Definition at line 48 of file VTPRCubic.h.

◆ gE_R_RT()

double VTPRCubic::gE_R_RT	(	double	tau,
		const std::vector< double > &	x,
		std::size_t	itau
	)

inline

Calculate the non-dimensionalized gE/RT term.

Definition at line 34 of file VTPRCubic.h.

◆ get_interaction_parameter()

double VTPRCubic::get_interaction_parameter	(	const std::size_t	mgi1,
		const std::size_t	mgi2,
		const std::string &	parameter
	)

inlinevirtual

Reimplemented from AbstractCubic.

Definition at line 200 of file VTPRCubic.h.

◆ get_Q_k()

double VTPRCubic::get_Q_k ( const size_t sgi ) const

inlinevirtual

Retrieve the surface parameter Q_k of the sub group sgi.

Reimplemented from AbstractCubic.

Definition at line 195 of file VTPRCubic.h.

◆ get_unifaq()

UNIFAC::UNIFACMixture& VTPRCubic::get_unifaq ( )

inline

Get a reference to the managed UNIFAC instance.

Definition at line 29 of file VTPRCubic.h.

◆ ln_fugacity_coefficient()

std::vector<double> VTPRCubic::ln_fugacity_coefficient	(	const std::vector< double > &	z,
		double	rhomolar,
		double	p,
		double	T
	)

inline

Definition at line 203 of file VTPRCubic.h.

◆ set_interaction_parameter()

void VTPRCubic::set_interaction_parameter	(	const std::size_t	mgi1,
		const std::size_t	mgi2,
		const std::string &	parameter,
		const double	value
	)

inlinevirtual

Reimplemented from AbstractCubic.

Definition at line 185 of file VTPRCubic.h.

◆ set_Q_k()

void VTPRCubic::set_Q_k	(	const size_t	sgi,
		const double	value
	)

inlinevirtual

Modify the surface parameter Q_k of the sub group sgi.

Reimplemented from AbstractCubic.

Definition at line 190 of file VTPRCubic.h.

◆ sum_xi_aii_bii()

double VTPRCubic::sum_xi_aii_bii	(	double	tau,
		const std::vector< double > &	x,
		std::size_t	itau
	)

inline

Definition at line 114 of file VTPRCubic.h.

The documentation for this class was generated from the following file:

src/Backends/Cubics/VTPRCubic.h

Detailed Description

Public Member Functions

Additional Inherited Members

Constructor & Destructor Documentation

◆ VTPRCubic() [1/2]

◆ VTPRCubic() [2/2]

Member Function Documentation

◆ am_term()

◆ bij_term()

◆ bm_term()

◆ d2_am_term_dxidxj()

◆ d2_bm_term_dxidxj()

◆ d3_am_term_dxidxjdxk()

◆ d3_bm_term_dxidxjdxk()

◆ d_am_term_dxi()

◆ d_bm_term_dxi()

◆ d_gE_R_dxi()

◆ d_gE_R_RT_dxi()

◆ d_sum_xi_aii_bii_dxi()

◆ gE_R()

◆ gE_R_RT()

◆ get_interaction_parameter()

◆ get_Q_k()

◆ get_unifaq()

◆ ln_fugacity_coefficient()

◆ set_interaction_parameter()

◆ set_Q_k()

◆ sum_xi_aii_bii()