4.7 Article

The ionic liquid-based electrolytes during their charging process: Movable endpoints of overscreening effect near the electrode interface

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

Computational assessment of hexadecane freezing by equilibrium atomistic molecular dynamics simulations

Stoyan Iliev et al.

Summary: This study used atomistic molecular dynamics simulations to track the formation of rotator phases in freezing alkanes at the molecular level. Different crystallization mechanisms were observed for different models, providing valuable insights for future modeling and analysis of solid-state alkane-containing structures.

JOURNAL OF COLLOID AND INTERFACE SCIENCE (2023)

Article Chemistry, Physical

Liquid-phase exfoliation of graphitic carbon nitrides studied by molecular dynamics simulation

Ehsan Shahini et al.

Summary: Molecular dynamics simulations are used to evaluate the energy consumption during liquid-phase exfoliation (LPE) for the synthesis of 2D graphitic carbon nitride (g-C3N4) nanosheets, and to propose strategies for selecting effective solvents for LPE.

JOURNAL OF COLLOID AND INTERFACE SCIENCE (2023)

Article Chemistry, Multidisciplinary

Efficient Organic Solar Cells Enabled by Simple Non-Fused Electron Donors with Low Synthetic Complexity

Yueyue Gao et al.

Summary: The study introduces a series of simple non-fused-ring electron donors, PF1 and PF2, with small synthetic complexity and high synthetic yield. These new polymers, PF1 and PF2, exhibit larger conjugated plane and higher hole mobility compared to their all-thiophene-backbone counterpart, leading to improved device efficiencies. The optimized PF2-based devices, with the introduction of PC71BM as the third component, achieve the highest efficiency.
Article Energy & Fuels

Efficient and Stable All-Inorganic CsPbIBr2 Perovskite Solar Cells Enabled by Dynamic Vacuum-Assisted Low-Temperature Engineering

Junyi Huang et al.

Summary: The VALT-CsPbIBr2 film prepared through dynamic vacuum-assisted low-temperature engineering shows superior performance in optical properties and microstructure, leading to increased efficiency and stability of perovskite solar cells.

SOLAR RRL (2022)

Article Chemistry, Physical

Understanding the anchoring interaction of coagulation factor Va light chain on zeolites: A molecular dynamics study

Jiachen Li et al.

Summary: The study shows that on the surface of CaA zeolite, the FVa light chain C2 domain behaves differently than on natural PS membranes, and can affect the double-foot adsorption state by adjusting surface charge density, resulting in higher cofactor activity for FVa.

JOURNAL OF COLLOID AND INTERFACE SCIENCE (2022)

Article Chemistry, Multidisciplinary

Ionic Liquid Solutions Show Anomalous Crowding Behavior at an Electrode Surface

Travis Douglas et al.

Summary: X-ray reflectivity was used to study the crowded layers that form between a planar electrode and concentrated solutions of ionic liquids. The results show that the interfacial layers are not pure anions and contain more anions and solvent than the bulk solution. The thickness and charge density of the layer decrease with increasing dilution.

LANGMUIR (2022)

Article Chemistry, Physical

Effects of surface property of mixed clays on methane hydrate formation in nanopores: A molecular dynamics study

Fengyi Mi et al.

Summary: This study investigates the effect of mixed clay surfaces on CH4 hydrate formation using molecular dynamics simulations. The results show that the surfaces of mixed clays adsorb CH4, H2O, and ions, thereby changing their concentrations in the nanopores and affecting hydrate formation. Different affinities for adsorption are observed for surfaces of montmorillonite, illite, and different components of kaolinite, leading to variations in CH4 and ion concentrations and influencing hydrate growth.

JOURNAL OF COLLOID AND INTERFACE SCIENCE (2022)

Article Chemistry, Physical

Interface engineering of calligraphic ink mediated conformal polymer fibers for advanced flexible supercapacitors

Pengzhen Wang et al.

Summary: A novel interface engineering strategy was developed to promote the mechanical and electrochemical properties of seaweed-derived alginate fibers, resulting in a conformal composite fiber electrode with excellent performance for wearable supercapacitors.

JOURNAL OF MATERIALS CHEMISTRY A (2022)

Article Chemistry, Physical

Different shapes based on ionic liquid leading to a two-stage discharge process

Kun Zhang et al.

Summary: The discharging process of ionic liquid (IL)-based electrolytes was studied using molecular dynamics simulations. It was found that the discharging process had two stages near the negative electrode, which contradicted the conventional view. The unconventional phenomenon was driven by the shape change of imidazolium rings, and the energy decrease was attributed to the change in counterions' shape and overscreening.

JOURNAL OF MATERIALS CHEMISTRY A (2022)

Article Chemistry, Multidisciplinary

Experimental Evidence of Long-Lived Electric Fields of Ionic Liquid Bilayers

Mattia Belotti et al.

Summary: Ionic liquids can form long-lived double layers generating detectable electric fields, with negative voltage pulses leading to stable near-surface dipolar layers. The alignment of individual ion dipoles to external electric field pulses correlates with the resulting open circuit potential, providing insight into interfacial ordering phenomena. A stable overscreened structure is more likely to form if the interface undergoes crowding first, potentially explaining discrepancies in literature data on relaxation kinetics of near-surface structures in ionic liquids.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

Article Chemistry, Physical

Self-assembly and viscosity changes of binary surfactant solutions: A molecular dynamics study

Jun Zhou et al.

Summary: The structure and self-assembly of surfactants in a solution have a fundamental influence on its viscosity. Molecular simulations using the Martini force field can model synergistic effects in aggregation and viscosity changes in a binary ionic surfactant system. Simulation results indicate that the new version of the Martini force field provides more reasonable self-assembly of surfactants, but parameter optimization is still necessary for capturing viscosity enhancement in corresponding with the formation of rodlike or wormlike micelles.

JOURNAL OF COLLOID AND INTERFACE SCIENCE (2021)

Article Nanoscience & Nanotechnology

High-Voltage and Wide-Temperature Lithium Metal Batteries Enabled by Ultrathin MOF-Derived Solid Polymer Electrolytes with Modulated Ion Transport

Meng Yao et al.

Summary: Solid polymer electrolytes with good ionic conductivity and stability are promising candidates for solid lithium metal batteries. The incorporation of metal-organic frameworks can effectively promote the dissociation of Li salt. Optimized SLMBs exhibit excellent cycling performance and safety even at high temperatures.

ACS APPLIED MATERIALS & INTERFACES (2021)

Article Chemistry, Multidisciplinary

Chain-Elongated Ionic Liquid Electrolytes for Low Self-Discharge All-Solid-State Supercapacitors at High Temperature

Haibo Zhao et al.

Summary: This study found that solid electrolytes containing PEO, bentonite clay, and ionic liquids can significantly reduce self-discharge in supercapacitors at high temperatures. Capacitors based on longer-chain ions showed lower self-discharge rates and consistent performance, offering a new possibility for suppressing self-discharge behavior in supercapacitors and aiding long-term energy storage.

CHEMSUSCHEM (2021)

Article Chemistry, Physical

Insight into the adsorption of Imidazolium-based ionic liquids on graphene by first principles simulation

Chunlei Wei et al.

Summary: This study utilized density functional theory calculations to explore the behaviors of five ILs on graphene surfaces, revealing correlations among cation-anion interactions, charge distributions, and adsorption energies, providing a method for quickly screening suitable ionic liquids.

JOURNAL OF MOLECULAR LIQUIDS (2021)

Article Chemistry, Multidisciplinary

Structure prediction of cyclic peptides by molecular dynamics plus machine learning

Jiayuan Miao et al.

Summary: Recent research has made significant progress in using machine learning models and molecular dynamics simulations to predict the complete structural ensembles of cyclic peptides. This method can provide molecular dynamics simulation-quality predictions for hundreds of thousands of sequences in less than 1 second.

CHEMICAL SCIENCE (2021)

Article Chemistry, Multidisciplinary

Coordination modulated on-off switching of flexibility in a metal-organic framework

Jorge Albalad et al.

Summary: In this study, a stimuli-responsive MOF, 1. [CuCl], was found to exhibit reversible structural changes upon temperature variation, leading to significant alterations in gas adsorption properties. The mechanism behind this transition involves changes in coordination number and geometry of the Cu(I) ion, unlocking the rigidity of the framework and revealing its intrinsic flexibility.

CHEMICAL SCIENCE (2021)

Article Chemistry, Physical

High CO2 absorption capacity of metal-based ionic liquids: A molecular dynamics study

Biwen Li et al.

Summary: Metal-based ionic liquids enhance the CO2 absorption capacity by promoting the diffusion process, and the metal-Cl bond length and anion volume are effective factors for regulating the CO2 absorption process.

GREEN ENERGY & ENVIRONMENT (2021)

Article Chemistry, Physical

Evaluation of static differential capacitance at the [C4mim+][TFSA-]/electrode interface using molecular dynamics simulation combined with electrochemical surface plasmon resonance measurements

Shiwei Zhang et al.

Summary: Molecular dynamic simulations were conducted on a charged graphene electrode with the ionic liquid [C(4)mim(+)][TFSA(-)] to analyze static differential capacitance, providing insights into the surface charge density, ionic distributions, and ionic orientation essential for understanding SPR angle shifts in ESPR. The simulations revealed that changes in ionic concentrations of the first ionic layer play a key role in the SPR angle shift, highlighting the importance of ion distributions and orientations in the evaluation of ESPR.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

The molecular behavior of pyridinium/imidazolium based ionic liquids and toluene binary systems

Hong Chen et al.

Summary: This study investigated the interactions between two types of ionic liquids and toluene through experiments and quantum chemical calculations, revealing the bonding modes and differences in interaction strengths. The results provide theoretical insights into the separation mechanism for capturing volatile organic compounds.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Article Physics, Multidisciplinary

Interfacial Layering in the Electric Double Layer of Ionic Liquids

J. Pedro de Souza et al.

PHYSICAL REVIEW LETTERS (2020)

Article Multidisciplinary Sciences

Adding salt to expand voltage window of humid ionic liquids

Ming Chen et al.

NATURE COMMUNICATIONS (2020)

Review Chemistry, Multidisciplinary

Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields

Dmitry Bedrov et al.

CHEMICAL REVIEWS (2019)

Article Chemistry, Physical

Ionic liquid/tetraglyme hybrid Mg[TFSI]2 electrolytes for rechargeable Mg batteries

Zheng Ma et al.

GREEN ENERGY & ENVIRONMENT (2019)

Article Chemistry, Physical

Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane

Martin Stroet et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

Article Chemistry, Physical

Surface Active Ionic Liquids as Catalyst for CO2 Conversion to Propylene Carbonate

Michele O. Vieira et al.

CATALYSIS LETTERS (2018)

Article Multidisciplinary Sciences

Insight into the Electrical Double Layer of an Ionic Liquid on Graphene

L. Andres Jurado et al.

SCIENTIFIC REPORTS (2017)

Article Polymer Science

CO2 capture: Tuning cation-anion interaction in urethane based poly(ionic liquids)

Franciele L. Bernard et al.

POLYMER (2016)

Article Chemistry, Physical

Anomalous Capacitance Maximum of the Glassy Carbon-Ionic Liquid Interface through Dilution with Organic Solvents

David J. Bozym et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)

Article Chemistry, Physical

Structural Origins of Potential Dependent Hysteresis at the Electrified Graphene/Ionic Liquid Interface

Ahmet Uysal et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2014)

Editorial Material Chemistry, Physical

Three-Dimensional Double Layers

Alexei A. Kornyshev et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2014)

Article Chemistry, Physical

Novel Ultrathin Membranes Composed of Organic Ions

Vitaly V. Chaban et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2013)

Article Chemistry, Physical

An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0

Alpeshkumar K. Malde et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Physical

Polarizability versus mobility: atomistic force field for ionic liquids

Vitaly Chaban

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Physics, Multidisciplinary

Double Layer in Ionic Liquids: Overscreening versus Crowding

Martin Z. Bazant et al.

PHYSICAL REVIEW LETTERS (2011)

Article Electrochemistry

Double layer in ionic liquids: The nature of the camel shape of capacitance

M. V. Fedorov et al.

ELECTROCHEMISTRY COMMUNICATIONS (2010)

Article Chemistry, Analytical

A Gouy-Chapman-Stern model of the double layer at a (metal)/(ionic liquid) interface

Keith B. Oldham

JOURNAL OF ELECTROANALYTICAL CHEMISTRY (2008)

Article Chemistry, Physical

Double-layer in ionic liquids: Paradigm change?

Alexei A. Kornyshev

JOURNAL OF PHYSICAL CHEMISTRY B (2007)