ACS Publications. Most Trusted. Most Cited. Most Read
My Activity
CONTENT TYPES

Figure 1Loading Img

First Principles Molecular Dynamics Simulation of a Task-Specific Ionic Liquid Based on Silver−Olefin Complex: Atomistic Insights into a Separation Process

View Author Information
Chemical Sciences Division and Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831
* To whom correspondence should be addressed. E-mail: [email protected]. Telephone: (865) 574-5199. Fax: (865) 576-5235.
†Chemical Sciences Division, Oak Ridge National Laboratory.
‡Center for Nanophase Materials Sciences, Oak Ridge National Laboratory.
Cite this: J. Phys. Chem. B 2008, 112, 33, 10202–10206
Publication Date (Web):July 30, 2008
https://doi.org/10.1021/jp801914k
Copyright © 2008 American Chemical Society

    Article Views

    807

    Altmetric

    -

    Citations

    LEARN ABOUT THESE METRICS
    Other access options

    Abstract

    First principles molecular dynamics based on density functional theory is applied to a hypothetical ionic liquid whose cations and anions are silver-ethylene complex [Ag(C2H4)2+] and tetrafluoroborate [BF4], respectively. This ionic liquid represents a group of task-specific silver complex-based ionic liquids synthesized recently. Molecular dynamics simulations at two temperatures are performed for five picoseconds. Events of association, dissociation, exchange, and recombination of ethylene with silver cation are found. A mechanism of ethylene transfer similar to the Grotthus type of proton transfer in water is identified, where a silver cation accepts one ethylene molecule and donates another to a neighboring silver cation. This mechanism may contribute to fast transport of olefins through ionic liquid membranes based on silver complexes for olefin/paraffin separation.

    Read this article

    To access this article, please review the available access options below.

    Get instant access

    Purchase Access

    Read this article for 48 hours. Check out below using your ACS ID or as a guest.

    Recommended

    Access through Your Institution

    You may have access to this article through your institution.

    Your institution does not have access to this content. You can change your affiliated institution below.

    Cited By

    This article is cited by 25 publications.

    1. Atsushi Matsuoka, Eiji Kamio, Hideto Matsuyama. Investigation into the Effective Chemical Structure of Metal-Containing Ionic Liquids for Oxygen Absorption. Industrial & Engineering Chemistry Research 2019, 58 (51) , 23304-23316. https://doi.org/10.1021/acs.iecr.9b03467
    2. Yu Wang, Weiye Hao, Johan Jacquemin, Peter Goodrich, Mert Atilhan, Majeda Khraisheh, David Rooney, and Jillian Thompson . Enhancing Liquid-Phase Olefin–Paraffin Separations Using Novel Silver-Based Ionic Liquids. Journal of Chemical & Engineering Data 2015, 60 (1) , 28-36. https://doi.org/10.1021/je5004669
    3. Ki Chul Kim, Chang Yeon Lee, David Fairen-Jimenez, SonBinh T. Nguyen, Joseph T. Hupp, and Randall Q. Snurr . Computational Study of Propylene and Propane Binding in Metal–Organic Frameworks Containing Highly Exposed Cu+ or Ag+ Cations. The Journal of Physical Chemistry C 2014, 118 (17) , 9086-9092. https://doi.org/10.1021/jp502137j
    4. Lara M. Galán Sánchez, G. Wytze Meindersma and André B. Haan. Potential of Silver-Based Room-Temperature Ionic Liquids for Ethylene/Ethane Separation. Industrial & Engineering Chemistry Research 2009, 48 (23) , 10650-10656. https://doi.org/10.1021/ie9010244
    5. Matteo Busato, Paola D'Angelo, Andrea Lapi, Francesco Tavani, Daniele Veclani, Marilena Tolazzi, Andrea Melchior. Unraveling the Ag+ ion coordination and solvation thermodynamics in the 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid. Journal of Molecular Liquids 2023, 387 , 122654. https://doi.org/10.1016/j.molliq.2023.122654
    6. Liqi Qiu, Honggen Peng, Zhenzhen Yang, Juntian Fan, Meijia Li, Shize Yang, Darren M. Driscoll, Lei Ren, Shannon M. Mahurin, Liang‐Nian He, Sheng Dai. Revolutionizing Porous Liquids: Stabilization and Structural Engineering Achieved by a Surface Deposition Strategy. Advanced Materials 2023, 35 (32) https://doi.org/10.1002/adma.202302525
    7. Xu Liang, Hong Wu, Hongliang Huang, Xiaoyao Wang, Meidi Wang, Haozhen Dou, Guangwei He, Yanxiong Ren, Yutao Liu, Yingzhen Wu, Shaoyu Wang, Huilin Ge, Chongli Zhong, Yu Chen, Zhongyi Jiang. Efficient ethylene/ethane separation through ionic liquid-confined covalent organic framework membranes. Journal of Materials Chemistry A 2022, 10 (10) , 5420-5429. https://doi.org/10.1039/D1TA10516G
    8. Atsushi Matsuoka, Eiji Kamio, Hideto Matsuyama. Effect of ligand structures on oxygen absorbability and viscosity of metal-containing ionic liquids. Journal of Molecular Liquids 2020, 318 , 114365. https://doi.org/10.1016/j.molliq.2020.114365
    9. Atsushi Matsuoka, Eiji Kamio, Tomohisa Yoshioka, Keizo Nakagawa, Hideto Matsuyama. Fundamental investigation of the gas permeation mechanism of facilitated transport membranes with Co(salen)-containing ionic liquid as O2 carriers. Separation and Purification Technology 2020, 248 , 117018. https://doi.org/10.1016/j.seppur.2020.117018
    10. Christodoulos A. Floudas, Alexander M. Niziolek, Onur Onel, Logan R. Matthews. Multi‐scale systems engineering for energy and the environment: Challenges and opportunities. AIChE Journal 2016, 62 (3) , 602-623. https://doi.org/10.1002/aic.15151
    11. V. P. Pchelkin, V. D. Tsydendambaev. Equivalent lipophilicity of esterified unsaturated higher fatty acids in the presence of silver nanoclusters. Russian Chemical Bulletin 2015, 64 (10) , 2415-2421. https://doi.org/10.1007/s11172-015-1171-4
    12. Jason E. Bara. Ionic Liquids in Gas Separation Membranes. 2013, 1-23. https://doi.org/10.1002/9781118522318.emst048
    13. Marcos Fallanza, María González-Miquel, Elia Ruiz, Alfredo Ortiz, Daniel Gorri, Jose Palomar, Inmaculada Ortiz. Screening of RTILs for propane/propylene separation using COSMO-RS methodology. Chemical Engineering Journal 2013, 220 , 284-293. https://doi.org/10.1016/j.cej.2013.01.052
    14. Marion Stricker, Benjamin Oelkers, Carl Philipp Rosenau, Jörg Sundermeyer. Copper(I) and Silver(I) Bis(trifluoromethanesulfonyl)imide and Their Interaction with an Arene, Diverse Olefins, and an NTf 2 − ‐Based Ionic Liquid. Chemistry – A European Journal 2013, 19 (3) , 1042-1057. https://doi.org/10.1002/chem.201201740
    15. Stefan Zahn, Douglas R. MacFarlane, Ekaterina I. Izgorodina. Assessment of Kohn–Sham density functional theory and Møller–Plesset perturbation theory for ionic liquids. Physical Chemistry Chemical Physics 2013, 15 (32) , 13664. https://doi.org/10.1039/c3cp51682b
    16. Fee Pitsch, Florian F. Krull, Friederike Agel, Peter Schulz, Peter Wasserscheid, Thomas Melin, Matthias Wessling. An Adaptive Self‐Healing Ionic Liquid Nanocomposite Membrane for Olefin‐Paraffin Separations. Advanced Materials 2012, 24 (31) , 4306-4310. https://doi.org/10.1002/adma.201201832
    17. Kamlesh Kumari, Prashant Singh, Gopal K. Mehrotra. Ionic Liquid: Best Alternate to Organic Solvent to Carry Out Organic Synthesis. International Journal of Green Nanotechnology 2012, 4 (3) , 262-276. https://doi.org/10.1080/19430892.2012.706122
    18. Jong Hak Kim, Sang Wook Kang, Yong Soo Kang. Threshold silver concentration for facilitated olefin transport in polymer/silver salt membranes. Journal of Polymer Research 2012, 19 (1) https://doi.org/10.1007/s10965-011-9753-9
    19. Pengfei Zhang, Yutong Gong, Yiqi Lv, Yan Guo, Yong Wang, Congmin Wang, Haoran Li. Ionic liquids with metal chelate anions. Chemical Communications 2012, 48 (17) , 2334. https://doi.org/10.1039/c2cc16906a
    20. Neil R. Brooks, Stijn Schaltin, Kristof Van Hecke, Luc Van Meervelt, Jan Fransaer, Koen Binnemans. Heteroleptic silver-containing ionic liquids. Dalton Transactions 2012, 41 (23) , 6902. https://doi.org/10.1039/c2dt30725a
    21. Neil R. Brooks, Stijn Schaltin, Kristof Van Hecke, Luc Van Meervelt, Koen Binnemans, Jan Fransaer. Copper(I)‐Containing Ionic Liquids for High‐Rate Electrodeposition. Chemistry – A European Journal 2011, 17 (18) , 5054-5059. https://doi.org/10.1002/chem.201003209
    22. Stefan Zahn, Jens Thar, Barbara Kirchner. Structure and dynamics of the protic ionic liquid monomethylammonium nitrate ([CH3NH3][NO3]) from ab initio molecular dynamics simulations. The Journal of Chemical Physics 2010, 132 (12) https://doi.org/10.1063/1.3354108
    23. Zhen Ma, Jihong Yu, Sheng Dai. Preparation of Inorganic Materials Using Ionic Liquids. Advanced Materials 2010, 22 (2) , 261-285. https://doi.org/10.1002/adma.200900603
    24. Andreas Reisinger, Nils Trapp, Carsten Knapp, Daniel Himmel, Frank Breher, Heinz Rüegger, Ingo Krossing. Silver–Ethene Complexes [Ag(η 2 ‐C 2 H 4 ) n ][Al(OR F ) 4 ] with n =1, 2, 3 (R F =Fluorine‐Substituted Group). Chemistry – A European Journal 2009, 15 (37) , 9505-9520. https://doi.org/10.1002/chem.200900100
    25. Andreas Taubert. Heavy Elements in Ionic Liquids. 2009, 127-159. https://doi.org/10.1007/128_2008_34

    Pair your accounts.

    Export articles to Mendeley

    Get article recommendations from ACS based on references in your Mendeley library.

    Pair your accounts.

    Export articles to Mendeley

    Get article recommendations from ACS based on references in your Mendeley library.

    You’ve supercharged your research process with ACS and Mendeley!

    STEP 1:
    Click to create an ACS ID

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    MENDELEY PAIRING EXPIRED
    Your Mendeley pairing has expired. Please reconnect