Prediction of phase equilibria for water+light hydrocarbon systems at high temperatures and pressures by cubic equation of state with information from molecular simulation

Yusuke Shimoyama; Yoshio Iwai; Yasuhiko Arai; Tomoya Tsuji; Toshihiko Hiaki

doi:10.1252/kakoronbunshu.32.25

Prediction of phase equilibria for water+light hydrocarbon systems at high temperatures and pressures by cubic equation of state with information from molecular simulation

Yusuke Shimoyama, Yoshio Iwai, Yasuhiko Arai, Tomoya Tsuji, Toshihiko Hiaki

Molecular and Biochemical Systems Engineering

Research output: Contribution to journal › Article › peer-review

Abstract

A calculation method which needs no phase equilibrium data is proposed. Binary interaction parameters in an equation of state were determined from the information from molecular simulation. The phase equilibria for water+light alkane systems at high temperatures and pressures were predicted by a cubic equation of state. The predicted results were compared with those by Gibbs ensemble Monte Carlo simulation (GEMC) and were found to be superior.

Original language	English
Pages (from-to)	25-30
Number of pages	6
Journal	kagaku kogaku ronbunshu
Volume	32
Issue number	1
DOIs	https://doi.org/10.1252/kakoronbunshu.32.25
Publication status	Published - 2006

All Science Journal Classification (ASJC) codes

Chemistry(all)
Chemical Engineering(all)

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10.1252/kakoronbunshu.32.25

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abstract = "A calculation method which needs no phase equilibrium data is proposed. Binary interaction parameters in an equation of state were determined from the information from molecular simulation. The phase equilibria for water+light alkane systems at high temperatures and pressures were predicted by a cubic equation of state. The predicted results were compared with those by Gibbs ensemble Monte Carlo simulation (GEMC) and were found to be superior.",

author = "Yusuke Shimoyama and Yoshio Iwai and Yasuhiko Arai and Tomoya Tsuji and Toshihiko Hiaki",

year = "2006",

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T1 - Prediction of phase equilibria for water+light hydrocarbon systems at high temperatures and pressures by cubic equation of state with information from molecular simulation

AU - Shimoyama, Yusuke

AU - Iwai, Yoshio

AU - Arai, Yasuhiko

AU - Tsuji, Tomoya

AU - Hiaki, Toshihiko

PY - 2006

Y1 - 2006

N2 - A calculation method which needs no phase equilibrium data is proposed. Binary interaction parameters in an equation of state were determined from the information from molecular simulation. The phase equilibria for water+light alkane systems at high temperatures and pressures were predicted by a cubic equation of state. The predicted results were compared with those by Gibbs ensemble Monte Carlo simulation (GEMC) and were found to be superior.

AB - A calculation method which needs no phase equilibrium data is proposed. Binary interaction parameters in an equation of state were determined from the information from molecular simulation. The phase equilibria for water+light alkane systems at high temperatures and pressures were predicted by a cubic equation of state. The predicted results were compared with those by Gibbs ensemble Monte Carlo simulation (GEMC) and were found to be superior.

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Prediction of phase equilibria for water+light hydrocarbon systems at high temperatures and pressures by cubic equation of state with information from molecular simulation

Abstract

All Science Journal Classification (ASJC) codes

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