Non Random Two Liquids activity coefficient model. More...

#include <ActivityNRTL.h>

Inheritance diagram for Activity::NRTL1:

Public Member Functions

 NRTL1 (void)
 
const ActivecomputeAlfa (int i, int j, Active &dalfadt, Active &d2alfadt2)
 return (optionally T-dependent) alfa non-randomness parameter, symmetrical, adimensional More...
 
const ActivecomputeTau (int i, int j, Active &dTaudt, Active &d2Taudt2)
 return tau binary interaction parameter, non symmetrical with zero diagonal elements, adimensional More...
 
- Public Member Functions inherited from Activity::NRTL
 NRTL (void)
 
Activetau (int i, int j)
 
ActiveG (int i, int j)
 
Activedtaudt (int i, int j)
 
ActivedGdt (int i, int j)
 
Actived2taudt2 (int i, int j)
 
Actived2Gdt2 (int i, int j)
 
void setTemperature (const Value &T)
 sets the internal temperature state to T and computes any temperature-dependent parameter More...
 
void calculateExcess (const Vector &x)
 calculates excess quantities and activity coeffcients and stores them in the private variables More...
 
const Valuecalculate_H_ (const Value &Pres, const Value &Temp, const Vector &x) const
 
const Valuecalculate_S_ (const Value &Pres, const Value &Temp, const Vector &x) const
 
const Valuecalculate_Cp_ (const Value &Pres, const Value &Temp, const Vector &x) const
 
void prepare (const Value &Temp, const Vector &x)
 
void preparefugacity (const Value &Pres, const Value &Temp, const Vector &x, const Value &sumx) const
 perform component-independent calculations required for fugacity More...
 
- Public Member Functions inherited from Activity::Abstract
const ValueGE (void) const
 returns the excess Gibbs free energy (you have to call calculateExcess first) More...
 
const ValueHE (void) const
 returns the excess enthalpy (you have to call calculateExcess first) More...
 
const ValueCpE (void) const
 returns the excess specific heat (you have to call calculateExcess first) More...
 
const ValueSE (void) const
 returns the excess entropy (you have to call calculateExcess first) More...
 
const Value GD (void)
 returns the Gibbs free energy of departure (call calculateExcess and calculatePCM first) More...
 
const Value HD (void)
 returns the enthalpy of departure (call calculateExcess and calculatePCM first) More...
 
const Value SD (void)
 returns the entropy of departure (call calculateExcess and calculatePCM first) More...
 
const Activegamma (int i) const
 returns the symmetric activity coefficient for component i More...
 
void calculatePCM (const Vector &z)
 calculates Property Changes on Mixing of the isIdeal solution and stores them in the private variables More...
 
- Public Member Functions inherited from PhaseInterfaceIdeal
 PhaseInterfaceIdeal (void)
 
const Valuefugacity (int i) const
 
- Public Member Functions inherited from PhaseInterface
virtual void setptype (PhaseType pt)=0
 Set the phase type to pt (Vapor, Liquid, Solid) More...
 
virtual PhaseType ptype (void) const =0
 Returns the phase type. More...
 
virtual void setpid (PhaseIndex pi, int ordinal=0)=0
 Set the PhaseIndex pi plus ordinal. More...
 
virtual PhaseIndex pid (void) const =0
 Returns the phase index. More...
 
virtual MassBalanceMode representation (void) const =0
 return default flow base More...
 
virtual Valuetotalflow (void)=0
 return total flow in the default flow base More...
 
virtual Valueflow (int i)=0
 return flow for component i in the default flow base More...
 
virtual const Valueflow (int i) const =0
 return flow for component i in the default flow base More...
 
virtual Valuefrac (int i)=0
 return fraction for component i in the default flow base More...
 
virtual std::vector< Quantity > & fracs (void)=0
 return reference to the fractions for all components in the default flow base More...
 
- Public Member Functions inherited from Diagnostic
 Diagnostic (void)
 
void setVerbosity (int verbosity)
 sets the verbosity level for this instance More...
 
int verbosity (void) const
 

Static Public Member Functions

static void setB (int i, int j, double Bij, double Bji)
 
static void setA (int i, int j, double Aij)
 
static void resizeArrays (void)
 
static void printParameters (void)
 prints to std::cout the binary interaction parameters More...
 

Additional Inherited Members

- Protected Member Functions inherited from Activity::Abstract
 Abstract (void)
 
ActivesetGamma_ (int i)
 
void setTemp_ (const Value &T)
 
const ActiveaTemp (void) const
 returns the temperature in K stored as an adimensional number More...
 
const ValueqTemp (void) const
 
- Protected Member Functions inherited from PhaseInterfaceIdeal
const Valuecalculate_P_ (const Value &rho, const Value &Temp, const Vector &x, const Value &sum) const
 
const Valuecalculate_rho_ (const Value &Pres, const Value &Temp, const Vector &x) const
 
const Valuecalculate_H_ (const Value &Pres, const Value &Temp, const Vector &x) const
 
const Valuecalculate_S_ (const Value &Pres, const Value &Temp, const Vector &x) const
 
const Valuecalculate_Cp_ (const Value &Pres, const Value &Temp, const Vector &x) const
 
Value mu_ (const Value &T, const Value &P, const Vector &x) const
 dynamic viscosity, Pa*m More...
 
Value kappa_ (const Value &TT, const Value &PP, const Vector &x) const
 thermal conductivity, W/(m*K) More...
 
Value sigma_ (const Value &T, const Value &P, const Vector &x) const
 surface tension, N/m More...
 
void prepare (const Value &, const Vector &)
 
void preparefugacity (const Value &Pres, const Value &Temp, const Vector &x, const Value &sumx) const
 for PhaseInterfaceIdeal, the fugacity coefficients do not depend on the composition More...
 
- Protected Attributes inherited from Activity::Abstract
Value GE_
 cache molar excess quantities More...
 
Value HE_
 
Value CpE_
 
Value SE_
 
Active gE_
 cache molar excess quantities adimensionalized by R*T More...
 
Active dgEdt_
 
Active d2gEdt2_
 
Active hE_
 
Active cpE_
 
Active sE_
 
- Protected Attributes inherited from PhaseInterfaceIdeal
Value P_
 
Value rhomol_
 
Value vmol_
 
Value rhomoli_
 
Value hmol_
 
Value hmoli_
 
Value smol_
 
Value smoli_
 
Value cpmol_
 
Value cpmoli_
 
std::vector< Valuephi_
 
- Protected Attributes inherited from Diagnostic
int verbosityInstance
 
- Static Protected Attributes inherited from Activity::NRTL
static Active a_
 
static Active t_
 

Detailed Description

Non Random Two Liquids activity coefficient model.

Original formulation with temperature-independent bij

tau = B_/T (tau in [K])

Useful to reproduce DECHEMA data

#include <libpf/ActitityNRTL.h>

Remarks
Warning
Warnigns:
Thread safe:
Extendable:
Platform dependencies:

Constructor & Destructor Documentation

Activity::NRTL1::NRTL1 ( void  )

Member Function Documentation

const Active& Activity::NRTL1::computeAlfa ( int  i,
int  j,
Active dalfadt,
Active d2alfadt2 
)
virtual

return (optionally T-dependent) alfa non-randomness parameter, symmetrical, adimensional

Implements Activity::NRTL.

const Active& Activity::NRTL1::computeTau ( int  i,
int  j,
Active dTaudt,
Active d2Taudt2 
)
virtual

return tau binary interaction parameter, non symmetrical with zero diagonal elements, adimensional

Implements Activity::NRTL.

static void Activity::NRTL1::printParameters ( void  )
static

prints to std::cout the binary interaction parameters

static void Activity::NRTL1::resizeArrays ( void  )
static

Resizes the internally used component matrices to the global NCOMPONENT variable.

static void Activity::NRTL1::setA ( int  i,
int  j,
double  Aij 
)
static

A matrix setter provide access to initialize A parameters

Parameters
irow index for the Aij array
jcolumn index for the Aij array
Aijelement of the A parameter array
static void Activity::NRTL1::setB ( int  i,
int  j,
double  Bij,
double  Bji 
)
static

B matrix setter provide access to initialize B parameters

Parameters
irow index for the Bij array
jcolumn index for the Bij array
Bijsymmetric element of the B parameter array
Bjiantisymmetric element of the B parameter array

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