Hysteresis in the MD Simulations of Differential Capacitance at the Ionic Liquid–Au Interface

2020 ◽  
Vol 11 (24) ◽  
pp. 10408-10413
Author(s):  
Iuliia V. Voroshylova ◽  
Heigo Ers ◽  
Borja Docampo-Álvarez ◽  
Piret Pikma ◽  
Vladislav B. Ivaništšev ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Md Simulations ◽  
Differential Capacitance

Evaluation of Static Differential Capacitance at the [C4mim+][TFSA−]/Electrode Interface Using Molecular Dynamics Simulation Combined with Electrochemical Surface Plasmon Resonance Measurements

2021 ◽  
Author(s):  
Shiwei Zhang ◽  
Naoya Nishi ◽  
Seiji Katakura ◽  
Tetsuo Sakka
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Surface Plasmon Resonance ◽  
Quantitative Analysis ◽  
Molecular Dynamics Simulation ◽  
Surface Plasmon ◽  
Md Simulations ◽  
Differential Capacitance ◽  
Dynamics Simulation ◽  
Electrode Interface

Molecular dynamic (MD) simulations have been performed for 1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)amide ([C4mim+][TFSA−]), an ionic liquid (IL), on a charged graphene electrode to achieve the quantitative analysis of the static differential capacitance...

scholarly journals An electric double layer structure and differential capacitance at the electrode interface of tributylmethylammonium bis(trifluoromethanesulfonyl)amide studied using a molecular dynamics simulation

2020 ◽  
Vol 22 (9) ◽  
pp. 5198-5210 ◽  
Author(s):  
Seiji Katakura ◽  
Naoya Nishi ◽  
Kazuya Kobayashi ◽  
Ken-ichi Amano ◽  
Tetsuo Sakka
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulation ◽  
Quaternary Ammonium ◽  
Electric Double Layer ◽  
Layer Structure ◽  
Differential Capacitance ◽  
Dynamics Simulation ◽  
Double Layer Structure ◽  
Electrode Interface

A molecular dynamics simulation at the electrode interface of a quaternary ammonium ionic liquid, tributylmethylammonium bis(trifluoromethanesulfonyl)amide ([N1444+][TFSA−]), has been performed.

scholarly journals Electrocapillarity and zero-frequency differential capacitance at the interface between mercury and ionic liquids measured using the pendant drop method

2015 ◽  
Vol 17 (7) ◽  
pp. 5219-5226 ◽  
Author(s):  
Naoya Nishi ◽  
Atsunori Hashimoto ◽  
Eiji Minami ◽  
Tetsuo Sakka
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Differential Capacitance ◽  
Pendant Drop ◽  
Capacitance Measurements ◽  
Liquid Mercury ◽  
Drop Method ◽  
Potential Dependence ◽  
Pendant Drop Method ◽  
Zero Frequency

Zero-frequency differential capacitance measurements at the ionic liquid|mercury interface using the pendant drop method reveal predicted and unpredicted features of the potential dependence of the capacitance.

scholarly journals Solvent effects of 1-ethyl-3-methylimidazolium acetate: solvation and dynamic behavior of polar and apolar solutes

2015 ◽  
Vol 17 (13) ◽  
pp. 8480-8490 ◽  
Author(s):  
Volker Lesch ◽  
Andreas Heuer ◽  
Christian Holm ◽  
Jens Smiatek
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Dynamic Behavior ◽  
Solvent Effects ◽  
Room Temperature ◽  
Md Simulations ◽  
Charged Model

We study the solvation properties of the ionic liquid 1-ethyl-3-methylimidazolium acetate ([eMIM]+[ACE]−) and the resulting dynamic behavior for differently charged model solutes at room temperature via atomistic molecular dynamics (MD) simulations of 500 ns length.

scholarly journals Comparison of the Ionic Liquid Crystal Phase of [C12C1im][BF4] and [C12C1im]Cl by Atomistic MD Simulations

Crystals ◽  
2020 ◽  
Vol 10 (4) ◽  
pp. 253 ◽  
Author(s):  
Giacomo Saielli
Keyword(s):  
Ionic Liquid ◽  
Phase 1 ◽  
Md Simulations ◽  
Smectic Phase ◽  
Chloride Salt ◽  
Chloride System ◽  
Large Size ◽  
Lower Charge ◽  
Ionic Liquid Crystals ◽  
Thermal Stability Of

We present fully atomistic molecular dynamics (MD) simulations at 450 K of two ionic liquid crystals in the smectic phase: 1-dodecyl-3-methylimidazolium tetrafluoroborate ([C12C1im][BF4]) and 1-dodecyl-3-methylimidazolium chloride ([C12C1im]Cl). The two systems experimentally exhibit different ranges of thermal stability of the ionic smectic phase: The chloride salt has a more stable LC phase, between 270.3 K and 377.6 K, with a range of SmA of more than 107 K. In contrast, the tetrafluoroborate salt has a smectic phase between 299.6 K and 311.6 K, with a range of mesophase of just 12 K. The MD simulations show that the chloride system is stable in the smectic phase for the 5 ns of simulation, while the tetrafluoroborate salt melts into an isotropic ionic liquid, in qualitative agreement with the experiments. Comparison of the electrostatic and van der Waals energetic contributions enables one to rationalize the observed behavior as being due to the large size of the [BF4] anion: a larger size of the anion means a lower charge density, and therefore a weaker electrostatic interaction in the ionic layer.

Understanding the charging dynamics of an ionic liquid electric double layer capacitor via molecular dynamics simulations

2019 ◽  
Vol 21 (13) ◽  
pp. 6790-6800 ◽  
Author(s):  
Chanwoo Noh ◽  
YounJoon Jung
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Double Layer ◽  
Electric Double Layer ◽  
Md Simulations ◽  
Electric Double Layer Capacitor ◽  
Double Layer Capacitor ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations ◽  
Charging Dynamics

We investigate the charging phenomena of an electric double layer capacitor (EDLC) by conducting both equilibrium and non-equilibrium molecular dynamics (MD) simulations.

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