SCI和EI收录∣中国化工学会会刊

Chinese Journal of Chemical Engineering ›› 2016, Vol. 24 ›› Issue (11): 1619-1624.DOI: 10.1016/j.cjche.2016.07.014

• 第25届中国过程控制会议专栏 • 上一篇    下一篇

COSMO-RS: An ionic liquid prescreening tool for gas hydrate mitigation

Cornelius B. Bavoh, Bhajan Lal, Omar Nashed, Muhammad S. Khan, Lau K. Keong, Mohd. Azmi Bustam   

  1. Chemical Engineering Department, Universiti Teknologi PETRONAS, 32610 Bandar Seri Iskandar, Perak Darul Ridzuan, Malaysia
  • 收稿日期:2015-12-28 修回日期:2016-07-14 出版日期:2016-11-28 发布日期:2016-12-06
  • 通讯作者: Bhajan Lal
  • 基金资助:

    Supported by the Universiti Teknologi PETRONAS.

COSMO-RS: An ionic liquid prescreening tool for gas hydrate mitigation

Cornelius B. Bavoh, Bhajan Lal, Omar Nashed, Muhammad S. Khan, Lau K. Keong, Mohd. Azmi Bustam   

  1. Chemical Engineering Department, Universiti Teknologi PETRONAS, 32610 Bandar Seri Iskandar, Perak Darul Ridzuan, Malaysia
  • Received:2015-12-28 Revised:2016-07-14 Online:2016-11-28 Published:2016-12-06
  • Contact: Bhajan Lal
  • Supported by:

    Supported by the Universiti Teknologi PETRONAS.

摘要: Recently ionic liquids (ILs) are introduced as novel dual function gas hydrate inhibitors. However, no desired gas hydrate inhibition has been reported due to poor IL selection and/or tuning method. Trial & error as well as selection based on existing literature are the methods currently employed for selecting and/or tuning ILs. These methods are probabilistic, time consuming, expensive and may not result in selecting high performance ILs for gas hydrate mitigation. In this work, COSMO-RS is considered as a prescreening tool of ILs for gas hydrate mitigation by predicting the hydrogen bonding energies (EHB) of studied IL inhibitors and comparing the predicted EHB to the depression temperature (?) and induction time. Results showthat, predicted EHB and chain length of ILs strongly relate and significantly affect the gas hydrate inhibition depression temperature but correlate moderately (R=0.70) with average induction time in literature. It is deduced fromthe results that, ? increaseswith increasing IL EHB and/or decreases with increasing chain length. However, the cation-anion pairing of ILs also affects IL gas hydrate inhibition performance. Furthermore, a visual and better understanding of IL/water behavior for gas hydrate inhibition in terms of hydrogen bond donor and acceptor interaction analysis is also presented by determining the sigma profile and sigma potential of studied IL cations and anions used for gas hydrate mitigation for easy IL selection.

关键词: Gas hydrates, COSMO-RS, Hydrogen bonding energies, Ionic liquids, Tuning

Abstract: Recently ionic liquids (ILs) are introduced as novel dual function gas hydrate inhibitors. However, no desired gas hydrate inhibition has been reported due to poor IL selection and/or tuning method. Trial & error as well as selection based on existing literature are the methods currently employed for selecting and/or tuning ILs. These methods are probabilistic, time consuming, expensive and may not result in selecting high performance ILs for gas hydrate mitigation. In this work, COSMO-RS is considered as a prescreening tool of ILs for gas hydrate mitigation by predicting the hydrogen bonding energies (EHB) of studied IL inhibitors and comparing the predicted EHB to the depression temperature (?) and induction time. Results showthat, predicted EHB and chain length of ILs strongly relate and significantly affect the gas hydrate inhibition depression temperature but correlate moderately (R=0.70) with average induction time in literature. It is deduced fromthe results that, ? increaseswith increasing IL EHB and/or decreases with increasing chain length. However, the cation-anion pairing of ILs also affects IL gas hydrate inhibition performance. Furthermore, a visual and better understanding of IL/water behavior for gas hydrate inhibition in terms of hydrogen bond donor and acceptor interaction analysis is also presented by determining the sigma profile and sigma potential of studied IL cations and anions used for gas hydrate mitigation for easy IL selection.

Key words: Gas hydrates, COSMO-RS, Hydrogen bonding energies, Ionic liquids, Tuning