MSE Component List / June 2009

1. Binary and principal ternary systems composed of the following primary ions and their hydrolyzed forms:

Cations: Na⁺, K⁺, Mg²⁺, Ca²⁺, Al³⁺, NH₄²⁺
Anions: Cl^-, F^-, NO₃^-, CO₃^2-, SO₄^2-, PO₄^3-, OH^-

2. Multicomponent Na salts
Na⁺ - F^- - NO₃^- - NO₂^- - CO₃^2- - SO₄^2- - OH^-

3. Li chemistry Li⁺ - K⁺ - Mg²⁺ - Ca²⁺ - Cl^-

4. Ba chemistry Ba²⁺ - Cl^- - CO₃^2- - SO₄^2- - OH^- - BO₂^- - Na⁺ - K⁺ - Mg²⁺ - Ca²⁺

5. Borate chemistry
H⁺ - Li⁺ - Na⁺ - Mg²⁺ - Ca²⁺ - BO2^- - OH^-
H⁺ - Li⁺ - Na⁺ - BO₂^- - HCOO^- - CH₃COO^- - Cl^- - OH^-

6. Aqueous acids, associated acid oxides and
acid-dominated mixtures

H₂SO₄ – SO₃
HNO₃ – N₂O₅
HNO₂
H₃PO₄ – H₄P₂O₇ – H₅P₃O₁₀ – P₂O₅
H₃PO₂
H₃PO₃
HF
HCl
HBr
HI
H₃BO₃
CH₃SO₃H
NH₂SO₃H
HFSO₃ – HF – H₂SO₄
HI – I₂– H₂SO₄
HNO₃ – H₂SO₄ – SO₃
H₃PO₄ with various Ca phosphates
H⁺ - Na⁺ - Cl^- - NO₃^-
H⁺ - Na⁺ - Cl^- - F^-
H⁺ - Na⁺- PO₄^- - OH^-
H⁺ - NH₃ – NO₃^- - SO₄^2-
H⁺ - NH₃ – Cl^-

7. Sulfide and H₂S chemistry (other than transition metals)
NH₄HS – H₂S – NH₃
H₂S – H⁺ - Na⁺ - Cl-
Na₂S – NaHS – H₂S

8. Inorganic gases in aqueous systems
CO₂ - NH₃ – H₂S
SO₂ - H₂SO₄
N₂
O₂
H₂ – H⁺ - Na⁺ - Cl^-

9. Silica chemistry Si^IV – H⁺ - OH^- – Na⁺

10. Hydrogen peroxide chemistry
H₂O₂ – H₂O – H – Na – OH – SO₄ – NO₃

11. Transition metal aqueous systems
Fe^II – H⁺ – OH^- – Cl^- - Br^- - SO₄^2- - NO₃^- - S^2- - Ac- - NH₃ - NH₄⁺ - Na⁺
Fe^II – Cr^III – H⁺ – OH^-
Fe^III – H⁺ – Cl^- - SO₄^2- - NO₃^-
Ni^II – H⁺ - OH^- – Cl^- - SO₄^2- - NO₃^- - PO₄^3- - S^2-- NH₃ - Na⁺ - morpholine
Ni^II – Cr^III – H⁺ – OH^-
Ni^II – Ti^IV – H⁺ – OH^-
Ni^II – Fe^II – H⁺ – OH^- – BO₂^-
Cr^III – H⁺ – OH^- – Cl- - SO₄^2- - NO₃^-
Cr^VI – H⁺ – OH^- – NO₃^-
Mo^III – H⁺ - Cl^- - OH^- - H₂
Mo^IV – H⁺ - Cl^- - OH^- - H₂
Mo^VI – H⁺ – OH^- – Cl- - SO₄^2- - NO₃^-
W^VI – H⁺ – OH^- – Na⁺ – Cl^-, NO₃^-
W^IV – H⁺ – OH^-
Sn^II – H⁺ – OH^- – CH₃SO₃^-
Sn^IV – H⁺ – OH^- – Cl^-
Zn^II – H⁺ – Cl^- - SO₄^2- - NO₃^-
Zn^II – Li⁺ – Cl^-
Cu^II – H⁺ – OH^- – Cl^- - NO₃^- – H₂S - S₂^- - CO₂ – CO₃^- – NH₃ - Na⁺ - morpholine – Et₂NH
Cu^I – H₂S - S₂^-
Cu^II – Cu^I – Fe^II – Fe^III – H⁺ – OH^- - S₂^-
Ti^IV – H⁺ – OH^- – Ba²⁺ – Cl^- - OH^{- - BuO- – Na+
PbII – H+ – OH-– Na+ – Cl- – SO₄2-- - S2- - H₂S - CO₃2- - ClO₄- – K+ – Si4+
PbII – TiIV – H+ – OH-
PbIV – H+ – OH-}

12. Miscellaneous inorganic systems in water
NH₂OH
Na₂S₂O₃
Na⁺ - BH₄^- – OH^-
Na⁺ - SO₃^2- - SO₂ - OH^-
HCN - NaCN

13. Most elements from the periodic table in their elemental form

14. Base ions and hydrolyzed forms for the majority of elements from the periodic table

15. Organic acids/salts in water and alcohols
Formic
H⁺ - Li⁺ - Na⁺ - Formate - OH^-
Formic acid – MeOH - EtOH

Acetic
H⁺ - Li⁺ - Na⁺ - K⁺ - Ca²⁺ - Ba²⁺ - Acetate - OH^-
Acetic acid – MeOH – EtOH – CO₂

Citric
H+ - Na+ - Citrate - OH-

Oxalic
H+ - Oxalate – Cl- - SO42-, NO3-, MeOH, EtOH, 1-PrOH

Malic
Glycolic

Adipic
H+ - Na+ - Adipate
Adipic acid – MeOH, EtOH

Nicotinic
H+ - Na+ - Nicotinate
Nicotinic acid - EtOH

Terephthalic
H+ - Na+ - Terephthalate
Terephthalic acid – MeOH, EtOH

Isophthalic
Isophthalic acid - EtOH

Trimellitic
Trimellitic acid - EtOH

16. Hydrocarbon systems
Hydrocarbon + H2O systems
Straight chain alkanes: C1 through C30
Isomeric alkanes: isobutane, isopentane, neopentane
Alkenes: ethene, propene, 1-butene, 2-butene, 2-methylpropene
Aromatics: benzene, toluene, o-, m-, p-xylenes, ethylbenzene, cumene, naphthalene, anthracene, phenantrene
Cyclohexane
Hydrocarbon + salt generalized parameters
H+, NH4+, Li+, Na+, K+, Mg2+, Ca2+, Cl-, OH-, HCO3-, CO32- NO3-, SO42-

17. Organic solvents and their mixtures with water
Alcohols: Methanol, ethanol, 1-propanol, 2-propanol, 1-butanol, cyclohexanol
Glycols: Mono, di- and triethylene, propylene, polyethylene glycols
Phenols: Phenol, catechol
Ketones: Acetone, methylisobutyl ketone
Aldehydes: Butylaldehyde
Carbonates: Diethylcarbonate, propylene carbonate
Halogen derivatives: Chloroform, carbon tetrachloride

Amines (including mixtures with hydrocarbons)
Alkylamines:
Primary: methylamine, ethylamine, n-butylamine, cyclohexylamine, thylenediamine, 3-methoxypropylamine
Secondary: dimethylamine, diethylamine
Tertiary: trimethylamine, triethylamine, tri-n-octylamine
Mixed amines: methylamine – dimethylamine – trimethylamine
Alkanolamines: methyldiethanolamine
Heterocyclic amines: N-methylpyrrolidone, morpholine, 2,6-dimethylmorpholine
Aminoacids: Methionine
Nitriles: Acetonitrile
Amides: Dimethylacetamide, dimethylformamide

18. Polyelectrolytes
Polyacrylic acid: Complexes with Cu, Zn, Ca, Fe(II), Fe(III)

19. Mixed-solvent inorganic/organic system
Methanol – salt systems
Methanol – H+ – Na+ – K+ – Mg2+ – Ca2+ – Cl- – CO32- – HCO3- – SO42- – BO2- – HCOO- – CH3COO- – CO2 – H2S

Glycol – salt systems
Mono, di- and triethylene glycols – H+ – Na+ – K+ – Mg2+ – Ca2+ – Ba2+ – Cl- – CO32- – HCO3- - SO42- – BO2- – CH3COO- – CO2 – H2S

Ethanol – salt systems
Ethanol – Li+ - Na+ - Cl-
Ethanol – O2

Phenol - acetone - SO2 - HFo - HCl – H2O
n-Butylaldehyde – NaCl - H2O
LiPF6 – diethylcarbonate – propylene carbonate
Phenol - acetone - SO2 - HFo - HCl – H2O
n-Butylaldehyde – NaCl - H2O
LiPF6 – diethylcarbonate – propylene carbonate

20. Mixed-solvent organic systems
HAc – tri-n-octylamine – toluene – H2O
HAc – tri-n-octylamine – methylisobutylketone – H2O Dimethylformamide – HFo – H2O MEG – EtOH – H2O

FURTHER DEVELOPMENTS UNDERWAY

Thermophysical framework
Development of a new surface tension model

Development of model parameters
Focus group: Refinery overhead consortium (in collaboration with SwRI)
Modeling hydrometallurgical systems (University of Toronto)
Extension of organic acid chemistry
HI – I2 – H2SO4 – SO2 – HF system
Preliminary investigation of ionic liquids
Improvement of systems containing light components at high pressures
Phase II of oil and gas-related chemistry
Ethylene oxide systems