MDSimulation::Constants Namespace Reference

Constants for the program corresponding to atomic/molecular properties of the various particle types in the simulation. More...

Functions
const IntVector	X (1, 0, 0)
	Unit Vectors for each direction. More...
const IntVector	Y (0, 1, 0)
const IntVector	Z (0, 0, 1)
template<typename source >
std::map< source, int >	invert_array_mapping (source const *const arr, const int len)
	Function to invert an array mapping. More...

Variables
const int	ELEMENT_TYPES = 8
	The number of different particle types in the simulation. More...
const int	IONIZATION_LEVELS = 9
	The number of ionization levels tracked. More...
const std::string	ELEMENT_NAMES [ELEMENT_TYPES]
	The names of the elements. More...
const std::map< std::string, int >	TYPE_FROM_NAME = invert_array_mapping<std::string>(ELEMENT_NAMES, ELEMENT_TYPES)
const std::string	LIQUID_NAME = "H20"
	The name of the liquid. More...
const bool	FUSABLE [ELEMENT_TYPES]
	Flag controlling whether or not an element can fuse. More...
const bool	DISSOCIATES [ELEMENT_TYPES]
const double	DISSOCIATION_ENERGY [ELEMENT_TYPES]
const std::string	DISSOCIATES_TO_NAME [ELEMENT_TYPES]
const double	IONIZATION_ENERGY_INI [ELEMENT_TYPES][IONIZATION_LEVELS]
	The entry (i,j) gives the energy reqiured to extract the jth electron from element i. More...
const double	LIQUID_ATOMIC_MASS_INI = 18.02
	The atomic mass of particles of the liquid.
const double	LIQUID_ATOMIC_DIAMETER_INI = 2 * 2.82e-10
	The atomic radius of the particles of the liquid.
const double	ATOMIC_MASS_INI [ELEMENT_TYPES]
	The "initial" atomic mass of each element. More...
const double	ATOMIC_DIAMETER_INI [ELEMENT_TYPES]
	The diameter of each element in meters. More...
const double	BIRD_OMEGA_INI [ELEMENT_TYPES]
	The constant ω (omega) corresponding to each particle type. More...
const double	BIRD_ALPHA_INI [ELEMENT_TYPES]
	The constant α (alpha) corresponding to each particle type. More...
const double	BIRD_MU_INI [ELEMENT_TYPES]
	The constant μ (mu) corresponding to each particle type. More...
const double	BIRD_D_INI [ELEMENT_TYPES]
	The constant "D" corresponding to each particle type. More...
const double	BIRD_T_REF = 273.0
	The initial reference temperature.
const double	PHI = 1.6180339887
	Golden Ratio.
const double	AVOGADRO = 6.02214129e23
	Avogadro's Number.
const double	GAS_CONSTANT = 8.3144621
	Gas Constant.
const double	BOLTZMANN_CONSTANT = 1.3806488e-23
	Boltzmann Constant.
const int	DIMENSIONS = 3
	The number of dimensions in the simulation. More...
const double	NEVER = std::numeric_limits<double>::infinity()
	Time value for an event that will never occur. More...
const double	PI = boost::math::constants::pi<double>()
	The mathematical constant π. More...
const int	NULL_PARTICLE = -1
	A particle index representing an invalid particle. More...
const double	P0 = 1.0e5
	Atmospheric pressure.
const double	KB = 1.380662e-23
	Boltzmann's constant.
const double	GAMMA = 5.0 / 3.0
	???
const double	ExcludedVolume = 0.00005105
	Van Der Waal's constant.
const double	FusionBarrier = 4.5e7 * KB * 3.0 / 2.0
	Energy required to initiate fusion in Joules.
const double	Plank = 6.626068e-34
	Plank's constant in m^2 kg / s.
const IntVector	STD_BASIS [3]
	Standard basis vectors in R^3. More...
const IntVector	NEG_STD_BASIS [3]
	Negates standard basis vectors in R^3. More...
const int	LIQUID_TYPES = 5
const std::string	LIQUID_NAMES [LIQUID_TYPES]
	Names of the possible liquids in the simulation. More...
const std::map< std::string, int >	LIQUID_FROM_NAME = invert_array_mapping<std::string>(LIQUID_NAMES, LIQUID_TYPES)
const double	Viscosity [LIQUID_TYPES]
	Kinematic viscosity of the fluids in m^2/s. More...
const double	SurfaceTension [LIQUID_TYPES]
	Surface tension of the liquids in N/m. More...
const double	Density [LIQUID_TYPES]
	Density of the liquids in kg/m^3. More...
const double	SpeedOfSound [LIQUID_TYPES]
	Speed of sound of the liquids in m/s. More...

Detailed Description

Constants for the program corresponding to atomic/molecular properties of the various particle types in the simulation.

Constants referenced in the molecular dynamics simulation.

All values correspond to real world units unless otherwise stated.

Force constants were obtained from "Molecular theory of gases and liquids" by Hirscfelder, Joseph.

Function Documentation

template<typename source >

std::map<source, int> MDSimulation::Constants::invert_array_mapping ( source const *const  arr, const int  len  )

inline

Function to invert an array mapping.

Given an array and its length, this function will produce a map that takes the values in the array and returns the corresponding index. This assumes that each element of the array is unique.

Parameters

source	The array to convert.
len	The number of elements in the array.

const IntVector MDSimulation::Constants::X	(	1	,
		0	,
		0
	)

Unit Vectors for each direction.

Variable Documentation

const double MDSimulation::Constants::ATOMIC_DIAMETER_INI[ELEMENT_TYPES]

Initial value:

=
        {
            2 * 1.09e-10, 
            2 * 1.09e-10, 
            2 * 1.09e-10, 
            2 * 1.09e-10, 
            2 * 1.09e-10, 
            2 * 1.30e-10, 
            2 * 1.83e-10, 
            2 * 2.46e-10  
        }

The diameter of each element in meters.

These values are used only in the hard sphere model

const double MDSimulation::Constants::ATOMIC_MASS_INI[ELEMENT_TYPES]

Initial value:

=
        {
            1.008, 
            2.013, 
            2.016, 
            4.028, 
            4.003, 
            20.18, 
            39.95, 
            131.3  
        }

The "initial" atomic mass of each element.

This gives the mass of each element in atomic mass units, before they are g to simulation units.

const double MDSimulation::Constants::BIRD_ALPHA_INI[ELEMENT_TYPES]

Initial value:

=
        {
            1.396, 
            1.420, 
            1.396, 
            1.420, 
            1.431, 
            1.336, 
            1.425, 
            1.651  
        }

The constant α (alpha) corresponding to each particle type.

const double MDSimulation::Constants::BIRD_D_INI[ELEMENT_TYPES]

Initial value:

=
        {
            2.30e-10, 
            2.30e-10, 
            2.30e-10, 
            2.30e-10, 
            2.30e-10, 
            2.72e-10, 
            4.11e-10, 
            5.65e-10  
        }

The constant "D" corresponding to each particle type.

This corresponds to the diameter of the particle, but is used for the VSS model whereas the other diameter value above is used for the hard sphere model.

Technically, this is the expected (i.e. mean) diameter of a particular gas species at the reference temperature.

These can be computed by simulating an equilibriated bubble at the reference temperature and taking the mean of the distances between colliding particles of that gas species.

These values are only useful for certain logistics involving the cell partitioning. In fact, only the largest gas is truely relevant, so the rest can be nonsense, because they are not really used.

const double MDSimulation::Constants::BIRD_MU_INI[ELEMENT_TYPES]

Initial value:

=
        {
            0.832, 
            1.185, 
            0.832, 
            1.185, 
            1.865, 
            2.975, 
            2.117, 
            2.107  
        }

The constant μ (mu) corresponding to each particle type.

const double MDSimulation::Constants::BIRD_OMEGA_INI[ELEMENT_TYPES]

Initial value:

=
        {
            0.188, 
            0.199, 
            0.188, 
            0.199, 
            0.204, 
            0.160, 
            0.201, 
            0.302  
        }

The constant ω (omega) corresponding to each particle type.

const double MDSimulation::Constants::Density[LIQUID_TYPES]

Initial value:

=
        {
            516,    
            5430,   
            999.07, 
            832.00, 
            863.0   
        }

Density of the liquids in kg/m^3.

const int MDSimulation::Constants::DIMENSIONS = 3

The number of dimensions in the simulation.

const bool MDSimulation::Constants::DISSOCIATES[ELEMENT_TYPES]

Initial value:

=
        {
            false , 
            false , 
            true  , 
            true  , 
            false , 
            false , 
            false , 
            false   
        }

const std::string MDSimulation::Constants::DISSOCIATES_TO_NAME[ELEMENT_TYPES]

Initial value:

=
        {
            "",  
            "",  
            "H", 
            "D", 
            "" , 
            "" , 
            "" , 
            "" , 
        }

const double MDSimulation::Constants::DISSOCIATION_ENERGY[ELEMENT_TYPES]

Initial value:

=
        {
            1.0e100 , 
            1.0e100 , 
            436.0   , 
            443.6   , 
            1.0e100 , 
            1.0e100 , 
            1.0e100 , 
            1.0e100   
        }

const std::string MDSimulation::Constants::ELEMENT_NAMES[ELEMENT_TYPES]

Initial value:

=
        {
            "H"  ,
            "D"  ,
            "H2" ,
            "D2" ,
            "He" ,
            "Ne" ,
            "Ar" ,
            "Xe"
        }

The names of the elements.

const int MDSimulation::Constants::ELEMENT_TYPES = 8

The number of different particle types in the simulation.

const bool MDSimulation::Constants::FUSABLE[ELEMENT_TYPES]

Initial value:

=
        {
            true  , 
            true  , 
            false , 
            false , 
            false , 
            false , 
            false , 
            false   
        }

Flag controlling whether or not an element can fuse.

const double MDSimulation::Constants::IONIZATION_ENERGY_INI[ELEMENT_TYPES][IONIZATION_LEVELS]

Initial value:

=
        {
            {1312.0 , 1.0e100 , 1.0e100 , 1.0e100 , 1.0e100 , 1.0e100 , 1.0e100 , 1.0e100 , 1.0e100} , 
            {1312.0 , 1.0e100 , 1.0e100 , 1.0e100 , 1.0e100 , 1.0e100 , 1.0e100 , 1.0e100 , 1.0e100} , 
            {1488.0 , 1.0e100 , 1.0e100 , 1.0e100 , 1.0e100 , 1.0e100 , 1.0e100 , 1.0e100 , 1.0e100} , 
            {1488.0 , 1.0e100 , 1.0e100 , 1.0e100 , 1.0e100 , 1.0e100 , 1.0e100 , 1.0e100 , 1.0e100} , 
            {2372.3 , 5250.5  , 1.0e100 , 1.0e100 , 1.0e100 , 1.0e100 , 1.0e100 , 1.0e100 , 1.0e100} , 
            {2080.7 , 3952.3  , 6122.0  , 9371.0  , 12177.0 , 1.0e100 , 1.0e100 , 1.0e100 , 1.0e100} , 
            {1520.6 , 2665.8  , 3931.0  , 5771.0  , 7238.0  , 8781.0  , 11995.0 , 13842.0 , 1.0e100} , 
            {1170.4 , 2046.4  , 3099.4  , 4600.0  , 5760.0  , 6930.0  , 9460.0  , 10800.0 , 1.0e100}   
        }

The entry (i,j) gives the energy reqiured to extract the jth electron from element i.

These do not need to be converted into simulation units. They are in kJ/mol, which has a 1-1 conversion to energy units in the simulation. Not sure why that is, off the top of my head, but that is how the numbers work out.

const int MDSimulation::Constants::IONIZATION_LEVELS = 9

The number of ionization levels tracked.

const std::string MDSimulation::Constants::LIQUID_NAME = "H20"

The name of the liquid.

const std::string MDSimulation::Constants::LIQUID_NAMES[LIQUID_TYPES]

Initial value:

=
        {
            "lithium",
            "mercury",
            "water",
            "diesel",
            "ig-4"
        }

Names of the possible liquids in the simulation.

const IntVector MDSimulation::Constants::NEG_STD_BASIS[3]

Initial value:

=
        {
            IntVector(-X),
            IntVector(-Y),

        }

Negates standard basis vectors in R^3.

const double MDSimulation::Constants::NEVER = std::numeric_limits<double>::infinity()

Time value for an event that will never occur.

const int MDSimulation::Constants::NULL_PARTICLE = -1

A particle index representing an invalid particle.

const double MDSimulation::Constants::PI = boost::math::constants::pi<double>()

The mathematical constant π.

const double MDSimulation::Constants::SpeedOfSound[LIQUID_TYPES]

Initial value:

=
        {
            4490, 
            1450, 
            1497, 
            1250, 
            1300  
        }

Speed of sound of the liquids in m/s.

const IntVector MDSimulation::Constants::STD_BASIS[3]

Initial value:

=
        {
            X,
            Y,
            Z
        }

Standard basis vectors in R^3.

const double MDSimulation::Constants::SurfaceTension[LIQUID_TYPES]

Initial value:

=
        {
            0.396,   
            0.485,   
            0.0728,  
            23.8e-3, 
            23.8e-3  
        }

Surface tension of the liquids in N/m.

const double MDSimulation::Constants::Viscosity[LIQUID_TYPES]

Initial value:

=
        {
            1.245e-6, 
            0.114e-6, 
            1.004e-6, 
            2.000e-6, 
            118.0e-6  
        }

Kinematic viscosity of the fluids in m^2/s.