GasLib.cpp

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#include "wcpplib/matter/AtomDef.h"
#include "wcpplib/matter/MatterDef.h"
#include "wcpplib/matter/MoleculeDef.h"
#include "wcpplib/matter/GasDef.h"
#include "wcpplib/clhep_units/WPhysicalConstants.h"
 
// 1998-2003,  I. Smirnov
 
namespace Heed {
 
using CLHEP::gram;
using CLHEP::mole;
using CLHEP::bar;
using CLHEP::kelvin;
using CLHEP::hep_pascal;
 
AtomDef Hydrogen("Hydrogen", "H", 1, 1.0 * gram / mole);
// AtomDef Hydrogen("Hydrogen", "H", 1, 1.00794 * gram/mole);
AtomDef Helium("Helium", "He", 2, 4.002602 * gram / mole);
AtomDef Lithium("Lithium", "Li", 3, 6.941 * gram / mole);
AtomDef Beryllium("Beryllium", "Be", 4, 9.012182 * gram / mole);
AtomDef Boron("Boron", "B", 5, 10.811 * gram / mole);
AtomDef Carbon("Carbon", "C", 6, 12.011 * gram / mole);
AtomDef Nitrogen("Nitrogen", "N", 7, 14.00674 * gram / mole);
AtomDef Oxygen("Oxygen", "O", 8, 15.9994 * gram / mole);
AtomDef Fluorine("Fluorine", "F", 9, 18.9984032 * gram / mole);
AtomDef Neon("Neon", "Ne", 10, 20.1797 * gram / mole);
AtomDef Sodium("Sodium", "Na", 11, 22.989768 * gram / mole);
AtomDef Magnesium("Magnesium", "Mg", 12, 24.3050 * gram / mole);
AtomDef Aluminium("Aluminium", "Al", 13, 26.981539 * gram / mole);
AtomDef Silicon("Silicon", "Si", 14, 28.0855 * gram / mole);
AtomDef Phosphorus("Phosphorus", "P", 15, 30.973762 * gram / mole);
AtomDef Sulfur("Sulfur", "S", 16, 32.066 * gram / mole);
AtomDef Chlorine("Chlorine", "Cl", 17, 35.066 * gram / mole);
AtomDef Argon("Argon", "Ar", 18, 39.948 * gram / mole);
AtomDef Argon_without_K("Argon_without_K", "Ar_without_K", 16,
                        39.948 * gram / mole);
AtomDef Potassium("Potassium", "K", 19, 39.098 * gram / mole);
AtomDef Calcium("Calcium", "Ca", 20, 40.08 * gram / mole);
AtomDef Scandium("Scandium", "Sc", 21, 44.9559 * gram / mole);
AtomDef Titanium("Titanium", "Ti", 22, 47.867 * gram / mole);
AtomDef Vanadium("Vanadium", "V", 23, 50.9414 * gram / mole);
AtomDef Chromium("Chromium", "Cr", 24, 51.996 * gram / mole);
AtomDef Manganese("Manganese", "Mn", 25, 54.9380 * gram / mole);
AtomDef Iron("Iron", "Fe", 26, 55.845 * gram / mole);
AtomDef Cobalt("Cobalt", "Co", 27, 58.9332 * gram / mole);
AtomDef Nickel("Nickel", "Ni", 28, 58.70 * gram / mole);
AtomDef Copper("Copper", "Cu", 29, 63.546 * gram / mole);
AtomDef Zinc("Zinc", "Zn", 30, 65.38 * gram / mole);
AtomDef Gallium("Gallium", "Ga", 31, 69.72 * gram / mole);
AtomDef Germanium("Germanium", "Ge", 32, 72.59 * gram / mole);
AtomDef Arsenic("Arsenic", "As", 33, 74.9216 * gram / mole);
AtomDef Selenium("Selenium", "Se", 34, 78.96 * gram / mole);
AtomDef Bromine("Bromine", "Br", 35, 79.904 * gram / mole);
AtomDef Krypton("Krypton", "Kr", 36, 83.80 * gram / mole);
AtomDef Rubidium("Rubidium", "Rb", 37, 85.4673 * gram / mole);
AtomDef Strontium("Strontium", "Sr", 38, 87.62 * gram / mole);
AtomDef Yttrium("Yttrium", "Y", 39, 88.9059 * gram / mole);
AtomDef Zirconium("Zirconium", "Zr", 40, 91.22 * gram / mole);
AtomDef Niobium("Niobium", "Nb", 41, 92.9064 * gram / mole);
AtomDef Molybdenum("Molybdenum", "Mo", 42, 95.94 * gram / mole);
AtomDef Technetium("Technetium", "Tc", 43, 98 * gram / mole);
AtomDef Ruthenium("Ruthenium", "Ru", 44, 101.07 * gram / mole);
AtomDef Rhodium("Rhodium", "Rh", 45, 102.9055 * gram / mole);
AtomDef Palladium("Palladium", "Pd", 46, 106.4 * gram / mole);
AtomDef Silver("Silver", "Ag", 47, 107.868 * gram / mole);
AtomDef Cadmium("Cadmium", "Cd", 48, 112.411 * gram / mole);
AtomDef Indium("Indium", "In", 49, 114.818 * gram / mole);
AtomDef Tin("Tin", "Sn", 50, 118.710 * gram / mole);
AtomDef Antimony("Antimony", "Sb", 51, 121.760 * gram / mole);
AtomDef Tellurium("Tellurium", "Te", 52, 127.60 * gram / mole);
AtomDef Iodine("Iodine", "I", 53, 126.9045 * gram / mole);
AtomDef Xenon("Xenon", "Xe", 54, 131.293 * gram / mole);
AtomDef Caesium("Caesium", "Cs", 55, 132.9054519 * gram / mole);
AtomDef Tungsten("Tungsten", "W", 74, 183.85 * gram / mole);
AtomDef Mercury("Mercury", "Hg", 80, 200.59 * gram / mole);
AtomDef Bismuth("Bismuth", "Bi", 83, 208.9804 * gram / mole);
AtomDef Uranium("Uranium", "U", 92, 238.0289 * gram / mole);
AtomDef Plutonium("Plutonium", "Pu", 94, 244.0 * gram / mole);
 
MoleculeDef Hydrogen2("Hydrogen", "H2", "H", 2);
MoleculeDef Helium_molec("Helium", "He", "He", 1);
MoleculeDef Nitrogen_molec("Nitrogen", "N2", "N", 2);
MoleculeDef Oxygen_molec("Oxygen", "O2", "O", 2);
MoleculeDef Neon_molec("Neon", "Ne", "Ne", 1);
// MoleculeDef Argon_without_K_molec("Argon_without_K", "Ar_without_K",
// "Ar_without_K", 1);
MoleculeDef Argon_molec("Argon", "Ar", "Ar", 1,
                    std::make_shared<VanDerWaals>(48.6 * bar, 150.7 * kelvin));
MoleculeDef Krypton_molec("Krypton", "Kr", "Kr", 1,
                    std::make_shared<VanDerWaals>(55.0 * bar, 209.4 * kelvin));
MoleculeDef Xenon_molec("Xenon", "Xe", "Xe", 1,
                    std::make_shared<VanDerWaals>(55.0 * bar, 209.4 * kelvin));
 
MoleculeDef NH3("NH3", "NH3", "N", 1, "H", 3);
MoleculeDef N2O("N2O", "N2O", "N", 2, "O", 1);
MoleculeDef CO2("CO2", "CO2", "C", 1, "O", 2);
MoleculeDef CH4("CH4", "CH4", "C", 1, "H", 4,
  std::make_shared<VanDerWaals>(4.64e6 * hep_pascal, (273.15 - 82.5) * kelvin));
// MoleculeDef CH4(CH4", "CH4", "C", 1, "H", 4);
MoleculeDef CF4("CF4", "CF4", "C", 1, "F", 4,
  std::make_shared<VanDerWaals>(42.5 * bar, 369.8 * kelvin));
// MoleculeDef CF4("CF4", "CF4", "C", 1, "F", 4);
MoleculeDef SF4("SF4", "SF4", "S", 1, "F", 4);
MoleculeDef SF6("SF6", "SF6", "S", 1, "F", 6);
MoleculeDef C2H2("C2H2", "C2H2", "C", 2, "H", 2);
MoleculeDef C2H4("C2H4", "C2H4", "C", 2, "H", 4);
MoleculeDef C2H6("C2H6", "C2H6", "C", 2, "H", 6);
MoleculeDef C3H8("C3H8", "C3H8", "C", 3, "H", 8,
  std::make_shared<VanDerWaals>(42.5 * bar, 369.8 * kelvin));
// MoleculeDef C3H8( "C3H8", "C3H8", "C", 3, "H", 8);
MoleculeDef C4H10("C4H10", "C4H10", "C", 4, "H", 10,
  std::make_shared<VanDerWaals>(40.0 * bar, 418.3 * kelvin));
// MoleculeDef C4H10( "C4H10",  "C4H10",  "C", 4, "H", 10);
MoleculeDef C2H2F4("C2H2F4", "C2H2F4", "C", 2, "F", 4, "H", 2);
MoleculeDef Water_molec("Water", "Water", "H", 2, "O", 1,
  std::make_shared<VanDerWaals>(22.9e6 * hep_pascal, (273.15 + 374.15) * kelvin));
MoleculeDef Methylal_molec("Methylal", "Methylal", "O", 2, "C", 3, "H", 8,
  std::make_shared<VanDerWaals>(39.5 * bar, 480.6 * kelvin));
 
// Additional molecule definitions for compatibility with Magboltz
MoleculeDef C5H12_molec("C5H12", "C5H12", "C", 5, "H", 12);
MoleculeDef NO_molec("NO", "NO", "N", 1, "O", 1);
MoleculeDef CO_molec("CO", "CO", "C", 1, "O", 1);
MoleculeDef DME_molec("DME", "DME", "C", 2, "H", 6, "O", 1);
MoleculeDef C2F6_molec("C2F6", "C2F6", "C", 2, "F", 6);
MoleculeDef C3H6_molec("C3H6", "C3H6", "C", 3, "H", 6);
MoleculeDef CH3OH_molec("CH3OH", "CH3OH", "C", 1, "H", 4, "O", 1);
MoleculeDef C2H5OH_molec("C2H5OH", "C2H5OH", "C", 2, "H", 6, "O", 1);
MoleculeDef C3H7OH_molec("C3H7OH", "C3H7OH", "C", 3, "H", 8, "O", 1);
MoleculeDef Cs_molec("Cs", "Cs", "Cs", 1);
MoleculeDef F2_molec("F2", "F2", "F", 2);
MoleculeDef CS2_molec("CS2", "CS2", "C", 1, "S", 2);
MoleculeDef COS_molec("COS", "COS", "C", 1, "O", 1, "S", 1);
MoleculeDef BF3_molec("BF3", "BF3", "B", 1, "F", 3);
MoleculeDef C2HF5_molec("C2HF5", "C2HF5", "C", 2, "H", 1, "F", 5);
MoleculeDef CHF3_molec("CHF3", "CHF3", "C", 1, "H", 1, "F", 3);
MoleculeDef CF3Br_molec("CF3Br", "CF3Br", "C", 1, "F", 3, "Br", 1);
MoleculeDef C3F8_molec("C3F8", "C3F8", "C", 3, "F", 8);
MoleculeDef O3_molec("O3", "O3", "O", 3);
MoleculeDef Hg_molec("Hg", "Hg", "Hg", 1);
MoleculeDef H2S_molec("H2S", "H2S", "H", 2, "S", 1);
MoleculeDef GeH4_molec("GeH4", "GeH4", "Ge", 1, "H", 4);
MoleculeDef SiH4_molec("SiH4", "SiH4", "Si", 1, "H", 4);
}