CS2 capture in the ionic liquid 1-alkyl-3-methylimidazolium acetate: reaction mechanism and free energetics-Reference-Cited by-同舟云学术

CS2 capture in the ionic liquid 1-alkyl-3-methylimidazolium acetate: reaction mechanism and free energetics

Published:2018 Issue:29 Volume:20 Page:19339-19349
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Yan Fangyong¹²³⁴,Kakuchi Ryohei⁵⁶⁷⁸⁹^ORCID,Takahashi Kenji¹⁰¹¹¹²⁹^ORCID,Kim Hyung J.¹²³⁴^ORCID

Affiliation:

1. Department of Chemistry

2. Carnegie Mellon University

3. Pittsburgh

4. USA

5. Division of Molecular Science

6. Graduate School of Science and Technology

7. Gunma University

8. Kiryu 376-8515

9. Japan

10. Institute of Science and Engineering

11. Kanazawa University

12. Kanazawa 920-1192

Abstract

Reaction pathways for CS₂ and COS in the ionic liquid, 1-ethyl-3-methylimidazolium (EMI⁺) acetate (OAc⁻), are studied using the ab initio self-consistent reaction field theory (SCRF) and molecular dynamics (MD) computer simulations.

Funder

Division of Chemistry

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C8CP01724G

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