Changes and updates to the PUBLIC (MSEPUB) Database (version 8.0.14)

FeCl⁺² ion chemical formula was incorrect. It was changed to FeCl+2 from FeCl2+2

• Amine – water and selected amine – hydrocarbon systems for:
  • Trimethylamine
  • Ethylamine
    n-Butylamine
• Mixed amines:
  • Methylamine – dimethylamine – H2O
  • Methylamine – trimethylamine – H2O
  • Dimethylamine – trimethylamine – H2O
• Nitrite chemistry
  • HNO2
  • NaNO2
• Mixed ternary and quaternary Na – F – NO3 – NO2 – PO4 – CO3 – OH mixtures
  • NaOH – NaNO3
  • NaF – NaOH
  • NaF – Na3PO4
  • NaF – Na3PO4 – NaOH
  • NaF – Na3PO4 – NaOH – NaNO3
  • NaF – NaNO3
  • NaF – NaNO3 - NaOH
  • Na3PO4 – NaNO3
  • Na3PO4 – NaNO3 - NaOH
  • NaNO2 – Na2CO3 / NaHCO3
  • NaNO2 – Na2CO3 - NaOH
  • NaNO2 – Na2SO4
  • NaNO2 – Na2SO4 - NaOH
  • NaNO2 – NaOH
  • NaOH – Na2CO3
  • NaF – Na2SO4
  • NaF – Na2SO4 - NaOH
  • NaOH – Na2SO4
  • NaNO3 – Na2SO4
  • NaNO3 – Na2SO4 - NaOH
  • NaNO3 – Na2CO3
  • NaNO3 – Na2CO3 - NaOH
• Glycol chemistry
  • MEG – H2O ternaries
    • KCl, Na2SO4, K2SO4, K2CO3, CaSO4, BaSO4, Na acetate, NaBO2
  • DEG – H2O ternaries
    • KCl, NaCl, CaCl2, MgCl2
  • TEG – H2O ternaries
    • KCl
• Ti chemistry
• Na2TiO3, Na2Ti3O7
• Pb chemistry
  • PbO2
  • Pb3O4
    PbO.PbSO4
  • PbS
    + H2S - NaCl
    + HCl
  • PbCO3
    + CO2, NaCl, NaClO4, Na2CO3, NaHCO3, KOH, KHCO¬3
  • PbO.PbCO3
  • PbO.SiO2
  • PbO.TiO2 (PbTiO3)
• Mo(III) chemistry
  • Mo(III) – Mo(IV) – H2 - H - Na – Cl
• H2 chemistry
  • H2 – H2O – Na – H – Cl
• O2 chemistry
  • O2 - EtOH – H2O
• H2S chemistry
  • H2S – NaCl – H2O
• NaOH – H2O (density correction only)
• General information for oxides of metals from the 1st and 2nd group of the periodic table
  

Changes and updates to the PUBLIC (Aqueous) Database (version 8.0.06)

• Ti chemistry
  • TiO2 (rutile, amorphous) - NaOH
  • Na2TiO3, Na2Ti3O7
• Pb chemistry
  • PbO2
  • Pb3O4
  • PbO.PbSO4
  • PbS
    + H2S - NaCl
    + HCl
    PbCO3
    + CO2, NaCl, NaClO4, Na2CO3, NaHCO3, KOH, KHCO¬3
  • PbO.PbCO3
  • PbO.SiO2
  • PbO.TiO2 (PbTiO3)
• General information added and updated for oxides of metals from the 1st and 2nd group of the periodic table
  
• There was a change to the Arsenic REDOX subsystem. The previous version used these series of equilibria:
  0.4ARSELPPT+0.2H2O+0.3O2AQ=0.4ARSO2ION+0.4HION
  2ARSO2ION+2H2O+O2AQ=2ARSO4ION+4HION
  ASH3AQ=ARSELPPT+1.5H2AQ

• The elemental arsenic species, ARSEL, appeared as a solid in two locations. This essentially canceled out the formation of the solid. The subsystem was re-written to this series:
  0.4ARSELPPT+0.2H2O+0.3O2AQ=0.4ARSO2ION+0.4HION
  2ARSO2ION+2H2O+O2AQ=2ARSO4ION+4HION
  ASH3AQ+O2AQ=ARSO2ION+H2AQ+HION

Changes and updates to the PUBLIC (Aqueous) Database (version 7.0.04)

Methylamine – H2O

CaO (general information only)

Changes and updates to the PUBLIC (MSEPUB) Database (version 7.0.12)

• Amine – water and selected amine – hydrocarbon systems for:
  • Morpholine
  • Methylamine
  • Dimethylamine
• Diethylamine
• NH4NO3 + (NH4)2SO4 + HNO3 + NH3 + H2O
• Barium chemistry
  • Binaries:
    • Ba(OH)2 – H2O
    • BaCO3 – H2O
    • BaSO4 – H2O
  • Ternaries:
    • Ba(OH)2 – H2O - NaOH, NaCl, KCl, BaCl2
    • BaCl2 - H2O – NaCl, KCl, MgCl2, CaCl2, Ca(OH)2
    • BaCO3 – H2O - CO2, BaCl2, NaCl, KCl
    • BaSO4 – H2O - NaCl, KCl, MgCl2, CaCl2, Na2SO4, Na2B4O7
• Methanol chemistry
  • Methanol – salt - H2O ternaries with the following salts:
    KCl, Na2SO4, K2SO4, MgCl2, MgSO4, CaCl2, CaSO4, BaCl2, Na2CO3, NaHCO3, H3BO3, Na acetate, K acetate, Na formate, H2S
• Ethanol chemistry
  • Ethanol – salt – H2O ternaries with the following salts:
    NaCl, LiCl
    

Changes and updates to the LAB Database (version 7.0.1)

• The species H2BO3Z (which corresponds to H₂BO₃^-1) was removed since there is no corresponding species in the PUBLIC database.

Changes and updates to the MSE Corrosion (CRMSE) database (7.0.3)

• The following species were removed from the CRMSE database to avoid duplication with corresponding species that exist in the MSEPUB database
  • MoO₂
  • MoO₃
  • Mo³⁺
  • Mo(OH)₃
  • WO₃

Changes and updates to the PUBLIC (MSEPUB) Database (version 7.0.11)

• Pb chemistry
  • PbO/Pb(OH)2 - H2O – H+ - OH-
  • PbCl2 - HCl
  • PbCl2 - NaCl
  • PbSO4 - Na2SO4
• PbSO4 – NaCl
• PbSO4 – HCl
• PbSO4 – H2SO4
• Glycolic acid and sodium glycolate
• NaBH4 – NaOH
• Borate chemistry
  • H3BO3 – NaOH
  • H3BO3 – LiCl
  • H3BO3 – NaCl
  • H3BO3 – HCl
  • H3BO3 – acetic acid
  • NaBO2 – NaCl
  • Na2B4O7 – Na formate
• Formate chemistry
  • Formic acid – LiCl
  • Formic acid - NaCl
• Acetate chemistry
• Acetic acid - HCl
  • Li acetate + acetic acid + H2O
• LiCl – MgCl2
• Na2SO3 – SO2
• CO2 – H2S
• NH4F densities
• Na phosphate solid volumes
  

Changes and updates to the PUBLIC (Aqueous) Database (version 7.0.03)

• Pb chemistry
  • PbO/Pb(OH)2 - H2O – H+ - OH-
  • PbCl2 - H2O - HCl
  • PbCl2 - H2O - NaCl
  • PbSO4 - Na2SO4 - H2O
  • PbSO4 – NaCl – H2O
  • PbSO4 – HCl – H2O
  • PbSO4 – H2SO4 – H2O
• Glycolic acid and sodium glycolate
• LiBr – H2O
• Propionic acid
• Pu chemistry
  • Pu(IV), Pu(V), Pu(VI) oxides, hydroxides + H2O + NaOH
• Mercaptans, mercaptate ions and sodium mercaptates
  methyl, ethyl, propyl, butyl, pentyl, hexyl, heptyl
• Disulfides
  dimethyl, diethyl, dipropyl, dibutyl, dipentyl, dihexyl, diheptyl
• NaOH viscosity
• Enabling tellurium redox
  

Changes and updates to the PUBLIC (MSEPUB) Database (version 7.0.10)

• Na formate – formic acid – NaOH – H2O
• Li formate – formic acid – LiOH – H2O
• Malic acid – H2O
• NH4F – H2O
• Na – H – PO4 – OH systems with a complete treatment of Na phosphate phases. The species NAOHAQ was removed.
• HCl solids
• NaOH (revision)
• H3PO4 (revision)
• Methanol – NaCl – H2O (revision)
• NH4Cl-H2O density revised
  

Changes and updates to the PUBLIC (MSEPUB) Database (version 7.0.9)

• BaTiO3
• HCl-Methanol-H2O

Changes and updates to the Corrosion (CRMSE) Database (version 7.0.2)

• CrOOH

Changes and updates to the PUBLIC (MSEPUB) Database (version 7.0.8)

• Titanium (IV) chemistry
  TiO2 (rutile and amorphous) as a function of pH
  TiCl4 – H2O – HCl
  Ti butoxide
• Oxalic acid chemistry
  Oxalic acid + HCl, H2SO4, HNO3
  Oxalic acid + H2O + methanol, ethanol, 1-propanol
  
• Barium salts
  BaCl2
  Ba(CH3COO)2
  
• Organic nonelectrolyte mixtures
  1-Butanol – H2O
  CCl4 – H2O, acetone, toluene, cyclohexane, benzene
  Cyclohexane – toluene, benzene
  Monoethylene glycol – ethanol – H2O
  
• Nickel chemistry
  Ni(NO3)2
  Nickel ferrite NiFe2O4
  
• Iron chemistry
  FeCl2 – HCl
  FeCl3 – HCl
  Fe(NO3)2 – HNO3
  Fe – polyacrylic acid complexes
  
• Chromium chemistry
  Cr(OH)3 and CrOOH as a function of pH
  Cr2(SO4)3 – H2SO4 (update)
  Cr(NO3)3 – HNO3 (update)
  CrCl3 – HCl (update)
  CrO3
  CrO3 – HNO3
  
• Hydrocarbon chemistry
  Hydrocarbon – water – salt systems in which the salts contain the H+, NH4+, Li+, Na+, K+, Mg2+, Ca2+, Cl-, OH-, HCO3-, CO32-, and NO3- ions
  
• Borate chemistry
  Ca borates
  Mg borates
  Bonaccordite (Ni2FeBO5)
  Boric acid: added gas-phase properties
  
• Silicon chemistry
  SiO2 – H2O – NaOH - HCl
  
• NaOH: density improvement
  
• H3PO4: update to make improvements at high temperatures
  
• Na, K phosphates: update to make improvements at high temperature

MSE Geochemical Database (GEMSE) (Version 7.0.1 )New

• All species from the aqueous electrolyte (AE) GeoChem database have been ported to MSE. The new database name is GEMSE
• New species have been added to GEMSE
  • Tremolite Ca2Mg5Si8O22(OH)2
  • Chamosite (Fe,Al,Mg,Mn)6(SiAl)4O10(OH)8
  • Ilvaite CaFe3(SiO4)OH
  • Kellyite (Mn,Al)3(Si,Al)2O5(OH)4
  • Nimite (Ni,Mg,Al)6(Si,Al)4O10(OH)8
  • Pennantite (Mn5Al)(Si3Al)O10(OH)8
  • Truscottite Ca14Si24O58(OH)8•2H2O
    

• Molybdenum (III, IV, VI) chemistry
  • MoO3 – H – Cl
  • MoO3 – H – SO4
  • MoO3 – H – NO3
  • MoO2
  • Mo(III) speciation
• Tungsten (IV, VI) chemistry
  • WO3 – H – Na – Cl
  • WO3 – H – NO3
  • WO2
• Hydrocarbon – H2O systems (note: the effect of electrolytes on hydrocarbon phase equilibria is not included yet)
  • Straight chain alkanes: C1 through C30
  • Isomeric alkanes: Isobutane, isopentane, neopentane
  • Alkenes: Ethene, propene, 1-butene, 2-butene, 2-methylpropene
  • Aromatics: benzene (revision), toluene (revision), o-, m-, p-xylenes, ethylbenzene, cumene, naphthalene, anthracene, phenantrene
• Improvement of enthalpy calculations for H2O - H2SO4 – SO3
• NH4OH (information to link it with NH3 chemistry)
  

• Mixed H – Na – F – NO3 systems
• Mixtures of CO2, methanol, acetic acid and water
• Mixtures of CO2, NH3 and H2O (including NH4HCO3, (NH4)2CO3, and NH4CO2NH2)
• Improvement of solubility predictions in systems containing CaSO4
• The system HF-HCl-H2O was updated

The following Species or Systems have been updated

• LiOH
• H3BO3
• Lithium Borates
• Mixed systems containing H+, Na+, NO3- and Cl-
• Comprehensive regression of transport properties for the systems that are supported by the MSEPUB database
• Redox enabled for meta-stable sulfur species

The MIXSOL database transport properties have now been migrated to the hydronium ion framework database (MSEPUB). The MIXSOL database will no longer be available.

The following species or systems have been updated

• 2,6-Dimethylmorpholine
• Dimethylmercury
• Copper – piperazine complexes
• Antimony hydroxide species\
• Dimethylacetamide (volume only)
• Sodium pertechnetate
• Including I3- ion in iodine chemistry
• Sodium nitrate + nitric acid (density only)
• Electrical conductivity for sodium phosphates
• Enabling redox calculations for metastable sulfur species
  

The following chemical systems were added

• Methionine Chemistry
• Dimethylmorpholine
• N-Methylpyrrolidone

The electrical conductivity for phosphoric acid and sodium phosphates were added.

The density of HI was improved.

The following system(s) were updated:

• HNO3 - SO3 - H2SO4

The following species and systems were updated:

Polyacrylic acid and its complexes with Cu, Zn and Ca

Mono-, di-, and triethylene glycols (MEG, DEG, and TEG) in mixtures with H2O, CO2, H2S, HCl, NaCl, Na2CO3, NaHCO3, CaCl2 and CaCO3

Various mixtures containing Na+, K+, Ca2+, Mg2+ as cations and Cl- and NO3- as anions (in light of recent data from the Oak Ridge and Lawrence Livermore National Laboratories)

Methyldiethanolamine (MDEA) with H2O and MEG

Pentadecane with H2O

Hydroxylamine

HBr – H2O
FeBr2 – H2O
FeBr3 – H2O
ZnCl2 – HCl – H2O
ZnSO4 – H2SO4 – H2O
Zn(NO3)2 – HNO3 – H2O
CuSO4 – H2SO4 – H2O
Cu(NO3)2 – HNO3 – H2O
Fe2(SO4)3 – H2SO4 – H2O
Fe(NO3)3 – HNO3 – H2O
NiCl2 – HCl – H2O
NiSO4– H2SO4 – H2O
Triethylamine – H2O
Na2SO4 – NaF – H2O

Improved parameters for calculating solid-gas, solid-liquid and vapor-liquid equilibria for:

ZnCl2 – LiCl – H2O
FeSO4 – H2SO4 – H2O
CH3SO3H – Sn(CH3SO3)2 – H2O
Acetic acid – H2O – ethanol, methanol
Formic acid – H2O – ethanol, methanol
HCl – methanol – H2O
SO2 – H2SO4 – SO3 – H2O

Improvement of extrapolation of electrical conductivity with respect to temperature

Note: The H3O+ - based databank (i.e., MSEPUB) now contains thermodynamic parameters for all species that were included in the original H+ - based databank (MIXSOL), plus many more. MIXSOL is still retained only because MSEPUB does not contain a comprehensive set of transport property parameters.

Improved parameters for calculating solid-gas, solid-liquid and vapor-liquid equilibria for:
NH4Cl + HCl + NH3 + H2O
NH4HS + H2S + NH3 + H2O

New parameters for:
H2O2 chemistry, including acid-base properties and mixtures with H2SO4, NaOH and NaNO3
HNO3 + N2O5 + H2O
HNO3 + H2SO4 + SO3
Sulfamic acid + H2O
Na2S2O3 + H2O
Catechol + H2O
FeSO4 + H2SO4 + H2O
NH4NO3 + NaNO3 + H2O
Potassium acetate – acetic acid + H2O
Chloroform + H2O