Oct. 24, 2007 OLI Simulation Conference. Thermodynamic Simulations for Phosphorus-Containing Systems Using OLI Software Together with a First-Principle Calculation. Katsuhiko TSUNASHIMA, Yasuo YAMAZAKI Nippon Chemical Industrial Co., Ltd. (NCI) JAPAN www.nippon-chem.com
OLI Simulation Conference
Thermodynamic Simulations for Phosphorus-Containing Systems Using OLI Software Together with a First-Principle Calculation
Katsuhiko TSUNASHIMA, Yasuo YAMAZAKI
Nippon Chemical Industrial Co., Ltd. (NCI)
e-mail: [email protected]
1) Introductory remarks on OLI simulations in NCI
2) Thermodynamic model based on MSE model together with a first-principle calculation
Evaluation of calculation accuracy
3) Applications in NCI
An example of calculation using the new model
4) Summary and future work
Nippon Chemical Industrial Co., Ltd. (NCI)--- A manufacturer of phosphorus compounds ---
The products include:
M = H, Ba, Na, K, Li, NH4, Ca, Mg,
Zn, Ni, Cu, Fe
Nippon Chemical Industrial Co., Ltd. (NCI)--- An active user of OLI software ---
(created and developed by Dr. Turner, Turner Technology).
The construction of a private databank for simulations of phosphorus-containing systems using OLI software
Prediction of concentration from measured density
in aqueous H3PO4 systems
Fig. An Excel interface actually used in a
plant in NCI.
Fig. Comparison between literature and
calculated data for concentration vs. density
of orthophosphoric acid at 25 oC.
The Excel interface was kindly created by
Dr. H. Turner, Turner Technology, LLC.
However, thermodynamic data of organic phosphorus species were not
able to be included into P-project databank, because:
compared to inorganic phosphorus compounds. Therefore,
no or little literature data for organic phosphorus species are
phosphines, are unstable (highly oxidized) in air, which makes
it difficult to carry out experimental studies to measure their
When no experimental data are available, how do we calculate ?
First-principle calculation based on quantum mechanics
for obtaining the data of phosphorus species
for phosphorus species
“OLI software”, “calcAQ”
OLI software with the data is expected to enable the
thermodynamic calculation, even in the case of
no experimental data
This data was kindly provided by Dr. A. Anderko, OLI Systems.
This data was kindly provided by Dr. A. Anderko,
In our plants, OLI software equipped with the databank containing the data of P-species are actually available for the:
Private databank containing P-speciesbased on MSE model
Added organic phosphorus species
An example: PH3 + Bu3P in water
Bu3P, 2nd liq.
the evaporation and distillation processes of Bu3P.
PH3, 2nd liq.
The tri-phasic system containing an “ionic liquid” phase
as the third liquid phase
(hexane, toluene, etc.)
Ionic liquid phase
“Ionic liquids” are organic molten salts with low melting point:
We would like to acknowledge and thank:
Dr. Andrzej Anderko, OLI Systems, Inc.
Dr. Malgorzata M. Lencka, OLI Systems, Inc.
Mr. Jerzy J. Kosinski, OLI Systems, Inc.
Mr. Ronald D. Springer, OLI Systems, Inc.
Dr. Andreas Klamt, COSMOlogic GmbH & Co. KG
Dr. Hamp Turner, Turner Technology, LLC.
Thank you for your kind attention.