Thermodynamic simulations for phosphorus-containing systems using OLI software
together with a first-principle calculation

Katsuhiko Tsunashima, Nippon Chemical Industrial Co., Ltd.

Nippon Chemical Industrial Co., Ltd., one of the pioneering suppliers of a wide variety of phosphorus compounds in Japan, has collaborated with OLI Systems, Inc. to develop a private databank including new and revised thermodynamic data for more than 90 phosphorus-containing species on the basis of the MSE model. The thermodynamic calculations using the databank have provided a considerable advantage for our work on the process control in plants and laboratory research and development. However, many phosphorus compounds, especially organic phosphorus derivatives, had remained unable to be included in the databank due to the lack of available literature data. To solve this problem, a new estimation technique for the MSE model based on values predicted using a first-principle calculation method was proposed as a bridge between chemical thermodynamics and computational chemistry. COSMOtherm (COSMOlogic GmbH & Co. KG ), an advanced program based on a first-principle method to calculate thermophysical properties of chemical compounds, was the suitable software for the project. The new MSE model parameters provided accurate calculations of vapor-liquid, liquid-liquid, and solid-liquid equilibria in various phosphorus-containing systems, thus making it possible to simulate chemical processes of the phosphorus compounds. The next target we are considering will be also described.

Katsuhiko Tsunashima, Nippon Chemical Industrial Co., Ltd.

Katsuhiko Tsunashima has been working as a researcher and/or engineer dealing with organic phosphorus compounds for Nippon Chemical Industrial Co., Ltd. He received his Ph.D. degree in electrochemistry from Tokyo Institute of Technology in 1998. He has been an active user of OLI software since 2001. His current research interests are in the area of thermodynamics and electrochemistry of “room temperature ionic liquids.”

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