Material class that provides the free energy of a Van der Waals gas with the expression builder and uses automatic differentiation to get the derivatives. More...

#include <VanDerWaalsFreeEnergy.h>

Inheritance diagram for VanDerWaalsFreeEnergy:

[legend]

Public Types
typedef std::vector< EBTerm >	EBTermList

typedef std::vector< EBTermNode * >	EBTermNodeList

typedef std::vector< const EBSubstitutionRule * >	EBSubstitutionRuleList

Public Member Functions
	VanDerWaalsFreeEnergy (const InputParameters &parameters)

	BINARYFUNC_OP_IMPLEMENT (+, ADD) BINARYFUNC_OP_IMPLEMENT(-

SUB BINARYFUNC_OP_IMPLEMENT MUL	BINARYFUNC_OP_IMPLEMENT (/, DIV) BINARYFUNC_OP_IMPLEMENT(%

SUB BINARYFUNC_OP_IMPLEMENT MUL MOD	BINARYFUNC_OP_IMPLEMENT (<, LESS) BINARYFUNC_OP_IMPLEMENT(>

SUB BINARYFUNC_OP_IMPLEMENT MUL MOD GREATER	BINARYFUNC_OP_IMPLEMENT (<=, LESSEQ) BINARYFUNC_OP_IMPLEMENT(>

SUB BINARYFUNC_OP_IMPLEMENT MUL MOD GREATER GREATEREQ	BINARYFUNC_OP_IMPLEMENT (==, EQ) BINARYFUNC_OP_IMPLEMENT(!

Protected Attributes
const Real	_a
	Van der Waals coefficient a in [eV*Ang^3] (default units) More...

const Real	_b

const Real	_log_tol
	Taylor expansion threshold for the logarithm in the free energy. More...

const EBTerm	_T
	Coupled variable value for the Temperature. More...

const EBTerm	_c
	Coupled variable value for the concentration \( c \). More...

const Real	_omega
	lattice site volume More...

const Real	_m
	gas molecule mass in eV*s^2/Ang^2 More...

const EBTerm	_n
	gas number density n = N/V = c/Omega (where Omega is the lattice site volume) More...

const EBTerm	_nq
	quantum concentration More...


const Real	_h
	physical constants More...

const Real	_kB

Detailed Description

Material class that provides the free energy of a Van der Waals gas with the expression builder and uses automatic differentiation to get the derivatives.

Definition at line 24 of file VanDerWaalsFreeEnergy.h.

Member Typedef Documentation

◆ EBSubstitutionRuleList

typedef std::vector<const EBSubstitutionRule *> ExpressionBuilder::EBSubstitutionRuleList

inherited

Definition at line 59 of file ExpressionBuilder.h.

◆ EBTermList

typedef std::vector<EBTerm> ExpressionBuilder::EBTermList

inherited

Definition at line 56 of file ExpressionBuilder.h.

◆ EBTermNodeList

typedef std::vector<EBTermNode *> ExpressionBuilder::EBTermNodeList

inherited

Definition at line 58 of file ExpressionBuilder.h.

Constructor & Destructor Documentation

◆ VanDerWaalsFreeEnergy()

VanDerWaalsFreeEnergy::VanDerWaalsFreeEnergy ( const InputParameters & parameters )

Definition at line 34 of file VanDerWaalsFreeEnergy.C.

   : GasFreeEnergyBase(parameters),
     _a(getParam<Real>("a")),
     _b(getParam<Real>("b")),
     _log_tol(getParam<Real>("log_tol"))
 {
   // Definition of the free energy for the expression builder
   EBFunction free_energy;
   free_energy(_c, _T) =
       -_n * _kB * _T * (plog(_nq * (1.0 / _n - _b), _log_tol) + 1.0) - _n * _n * _a;
  
   // Parse function for automatic differentiation
   functionParse(free_energy);
 }

Member Function Documentation

◆ BINARYFUNC_OP_IMPLEMENT() [1/5]

ExpressionBuilder::BINARYFUNC_OP_IMPLEMENT	(	+	,
		ADD
	)

inherited

◆ BINARYFUNC_OP_IMPLEMENT() [2/5]

SUB BINARYFUNC_OP_IMPLEMENT MUL ExpressionBuilder::BINARYFUNC_OP_IMPLEMENT	(	/	,
		DIV
	)

inherited

◆ BINARYFUNC_OP_IMPLEMENT() [3/5]

SUB BINARYFUNC_OP_IMPLEMENT MUL MOD ExpressionBuilder::BINARYFUNC_OP_IMPLEMENT ( )

inherited

◆ BINARYFUNC_OP_IMPLEMENT() [4/5]

SUB BINARYFUNC_OP_IMPLEMENT MUL MOD GREATER ExpressionBuilder::BINARYFUNC_OP_IMPLEMENT	(	<=	,
		LESSEQ
	)

inherited

◆ BINARYFUNC_OP_IMPLEMENT() [5/5]

SUB BINARYFUNC_OP_IMPLEMENT MUL MOD GREATER GREATEREQ ExpressionBuilder::BINARYFUNC_OP_IMPLEMENT ( EQ )

inherited

Member Data Documentation

◆ _a

const Real VanDerWaalsFreeEnergy::_a

protected

Van der Waals coefficient a in [eV*Ang^3] (default units)

Data from "Physics", M. Alonso, E.J. Finn (ISBN-13: 978-0201565188): He: 0.0593 eV*Ang^3 = 0.0095e-48 Pa*m^6 * 6.241506363e+18 eV/(Pa*m^3) * 1e30 Ang^3/m^3 Ar: 2.3275 eV*Ang^3 Xe: 7.3138 eV*Ang^3 Hg: 14.1133 eV*Ang^3

Definition at line 39 of file VanDerWaalsFreeEnergy.h.

Referenced by VanDerWaalsFreeEnergy().