Potential dependent changes in the structural and dynamical properties of 1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide on graphite electrodes revealed by molecular dynamics simulations

Physical Chemistry Chemical Physics : PCCP
Hiroo MiyamotoKen-Ichi Fukui

Abstract

An understanding of the characteristics of ionic liquid/graphite interfaces is highly important for electrochemical devices such as batteries and capacitors. In this paper, we report microscopic studies of 1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide (BMIM-TFSI) on charged graphite electrodes using molecular dynamics simulations to reveal the two-dimensional arrangement of the ions and their dynamics at the interfaces. Analyses of surface distribution and mobility of ions revealed that the ion arrangement changes from a bilayer type to a checkerboard type with increasing applied potential. Whereas the bilayer type arrangement increases the ionic mobility parallel to the interfaces with the negative potential, the ions arranged in the checkerboard type tend to localize because of the increased lateral electrostatic interactions. Furthermore, we revealed that the inhomogeneity of ionic distribution at the positive potential propagates up to a few nanometers from the interface.

References

Feb 1, 1996·Journal of Molecular Graphics·W HumphreyK Schulten
Apr 30, 2004·Journal of Computational Chemistry·Junmei WangDavid A Case
May 2, 2007·The Journal of Physical Chemistry. B·Alexei A Kornyshev
Feb 1, 2008·Accounts of Chemical Research·Steven Baldelli
Apr 9, 2009·The Journal of Physical Chemistry. B·Deborah WakehamRob Atkin
May 15, 2009·The Journal of Physical Chemistry. B·Robert HayesRob Atkin
Jul 9, 2009·ACS Nano·Youngseon Shim, Hyung J Kim
Jul 25, 2009·Nature Materials·Michel ArmandBruno Scrosati
Oct 22, 2009·Physical Chemistry Chemical Physics : PCCP·Sergey A KislenkoRavil H Amirov
Feb 11, 2010·Physical Chemistry Chemical Physics : PCCP·Douglas R MacFarlaneMaria Forsyth
Feb 11, 2010·Physical Chemistry Chemical Physics : PCCP·Robert HayesRob Atkin
Feb 11, 2010·Physical Chemistry Chemical Physics : PCCP·Frank EndresSherif Zein El Abedin
Apr 10, 2010·Physical Chemistry Chemical Physics : PCCP·Kazuhide UenoKazue Kurihara
Jul 3, 2010·Chemical Reviews·Kevin R J LovelockPeter Licence
Jul 14, 2010·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Qiang DouGuozhong Wu
Nov 17, 2010·Physical Chemistry Chemical Physics : PCCP·Guang FengVincent Meunier
Mar 3, 2011·Langmuir : the ACS Journal of Surfaces and Colloids·T CremerF Maier
May 17, 2011·Chemical Communications : Chem Comm·Susan PerkinNitya Nand Gosvami
Mar 6, 2012·Langmuir : the ACS Journal of Surfaces and Colloids·Aleksander Labuda, Peter Grütter
Mar 5, 2014·Chemical Reviews·Maxim V Fedorov, Alexei A Kornyshev
Aug 12, 2014·ACS Nano·Vitaly V Chaban, Oleg V Prezhdo
Jan 8, 2015·Physical Chemistry Chemical Physics : PCCP·Michael Rouha, Peter T Cummings
Jun 2, 2015·Chemical Reviews·Robert HayesRob Atkin
Jun 24, 2016·Scientific Reports·Aziz GhoufiPatrice Malfreyt
May 2, 2018·Physical Chemistry Chemical Physics : PCCP·Yasuyuki YokotaKen-Ichi Fukui

❮ Previous
Next ❯

Methods Mentioned

BETA
scanning tunneling microscopy
AFM
X-ray

Software Mentioned

AMBER

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.