☆ 4.7 Article

The influence of counterion structure identity on conductivity, dynamical correlations, and ion transport mechanisms in polymerized ionic liquids

JOURNAL OF CHEMICAL PHYSICS (2023)

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 Polymer Science

Molecular-Weight Dependence of Center-of-Mass Chain Diffusion in Polymerized Ionic Liquid Melts

Peng Lan et al.

Summary: In this study, a series of acrylic PILs with imidazolium cations and bis(trifluoromethanesulfonyl)imide (TFSI) anions were synthesized, and the dynamic properties and molecular weight dependence of center-of-mass chain diffusion were investigated. It was found that the molecular weight dependence of center-of-mass diffusion is not affected by electrostatic interactions of IL groups within the studied range.

MACROMOLECULES (2023)

添加到收藏夹

Article Polymer Science

Molecular Origin of High Cation Transference in Mixtures of Poly(pentyl malonate) and Lithium Salt

Chao Fang et al.

Summary: A comparative study between a newly developed polymer electrolyte and a well-established one reveals that the former exhibits better ion transport properties. Insights from molecular dynamics simulations suggest the possibility of designing polymer electrolytes with superior performance.

ACS MACRO LETTERS (2023)

添加到收藏夹

Article Chemistry, Physical

Influence of Polarizability on the Structure, Dynamic Characteristics, and Ion-Transport Mechanisms in Polymeric Ionic Liquids

Zidan Zhang et al.

Summary: This study compares the prediction of three different implementations of force fields on the structural and dynamic properties of a polymeric ionic liquid. The results show that both the scaled and polarizable force field models yield comparable predictions, while the full charge model is not accurate in predicting dynamic properties. The findings also reveal that all three methods produce similar conclusions regarding the ion-hopping mechanisms.

JOURNAL OF PHYSICAL CHEMISTRY B (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

Transference Number in Polymer Electrolytes: Mind the Reference-Frame Gap

Yunqi Shao et al.

Summary: This study investigates the transport coefficients, particularly the transference number, of electrolyte solutions and their significance in the design of electrochemical energy storage devices. It is found that the neglect of the reference frame leads to discrepancies between experimental and simulation results, but a proper reference frame transformation can greatly improve the agreement. Furthermore, the study highlights the importance of ion mass and ion-ion correlation in the occurrence of negative transference numbers.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)

添加到收藏夹

Editorial Material Materials Science, Multidisciplinary

The Transference Number

Kevin W. Gao et al.

Summary: This perspective discusses the distinction between approximate and rigorous methods for measuring transference numbers and the importance of considering the reference frame used in the analysis. By comparing values obtained from different sources and discussing the relationship between salt concentration gradients and transference numbers, it helps to better understand the performance of electrochemical systems.

ENERGY & ENVIRONMENTAL MATERIALS (2022)

添加到收藏夹

Article Polymer Science

Molecular Insights into the Effect of Asymmetric Anions on Lithium Coordination and Transport Properties in Salt-Doped Poly(ionic liquid) Electrolytes

Jiajia Li et al.

Summary: In this study, molecular dynamics simulations were used to investigate the influence of asymmetric anions on the coordination features and transport mechanisms of Li+ ions in lithium salt-doped PIL electrolytes. The results showed that asymmetric anions can enhance the diffusion and transference number of Li+ ions, and the structural relaxation time of Li+-anion ion pairs is correlated with the diffusion rate of Li+ ions.

MACROMOLECULES (2022)

添加到收藏夹

Article Polymer Science

Ion Correlations and Partial Ionicities in the Lamellar Phases of Block Copolymeric Ionic Liquids

Zidan Zhang et al.

Summary: This study investigates the dynamical ion correlations in the microphase-separated lamella phase of block copolymeric ionic liquids and compares them with homopolymeric systems. The results show that the partial ionicity relating to mobile anions is much larger in the lamella phases of block copolymers compared to homopolymers.

ACS MACRO LETTERS (2022)

添加到收藏夹

Article Chemistry, Physical

Quantitative Evidence of Mobile Ion Hopping in Polymerized Ionic Liquids

Hongjun Liu et al.

Summary: Atomistic molecular dynamics simulations and analyses were conducted to investigate the ion transport mechanism in polymerized ionic liquids. Observations included the characteristics of mobile ions and the associations between different ions.

JOURNAL OF PHYSICAL CHEMISTRY B (2021)

添加到收藏夹

Article Polymer Science

Ion Correlations and Their Impact on Transport in Polymer-Based Electrolytes

Kara D. Fong et al.

Summary: The development of next-generation polymer-based electrolytes for energy storage applications can benefit from a deeper understanding of transport phenomena using the Onsager transport equations. This framework provides clear physical interpretation of transport coefficients and can be easily computed from molecular simulations. Through case studies, it is shown how this framework can clarify nonintuitive phenomena and inform design rules for improved systems.

MACROMOLECULES (2021)

添加到收藏夹

Article Polymer Science

A Multiscale Simulation Study of Influence of Morphology on Ion Transport in Block Copolymeric Ionic Liquids

Zidan Zhang et al.

Summary: This study presents results of a multiscale simulation study on the influence of morphology on ion transport in block copolymer polymeric ionic liquids. The findings suggest that morphology has little influence on the distribution and characteristics of ions at the interface.

MACROMOLECULES (2021)

添加到收藏夹

Article Materials Science, Multidisciplinary

Molecular Dynamics Simulations of Polymerized Ionic Liquids: Mechanism of Ion Transport with Different Anions

Xubo Luo et al.

Summary: In the study of ion transport mechanisms in poly(ethyl vinyl imidazolium) with different anions, it was found that BF4- and PF6- had more hopping events, while higher temperature promoted interchain hopping. Tf2N- exhibited a unique curve shape in the self-part of the van Hove function and had a shorter length of stringlike motion compared to other anions.

ACS APPLIED POLYMER MATERIALS (2021)

添加到收藏夹

Article Polymer Science

Ion Mobilities, Transference Numbers, and Inverse Haven Ratios of Polymeric Ionic Liquids

Zidan Zhang et al.

ACS MACRO LETTERS (2020)

添加到收藏夹

Article Polymer Science

Perspectives for Polymer Electrolytes: A View from Fundamentals of Ionic Conductivity

V. Bocharova et al.

MACROMOLECULES (2020)

添加到收藏夹

Article Polymer Science

Effects of Tethered Polymers on Dynamics of Nanoparticles in Unentangled Polymer Melts

Ting Ge et al.

MACROMOLECULES (2020)

添加到收藏夹

Article Polymer Science

Onsager Transport Coefficients and Transference Numbers in Polyelectrolyte Solutions and Polymerized Ionic Liquids

Kara D. Fong et al.

MACROMOLECULES (2020)

添加到收藏夹

Article Physics, Fluids & Plasmas

Local self-motion of water through the Van Hove function

Yuya Shinohara et al.

PHYSICAL REVIEW E (2020)

添加到收藏夹

Article Polymer Science

Influence of Counterion Structure on Conductivity of Polymerized Ionic Liquids

Jordan R. Keith et al.

ACS MACRO LETTERS (2019)

添加到收藏夹

Article Chemistry, Physical

Structure and dynamics of short-chain polymerized ionic liquids

F. Wieland et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Polymer Science

Mechanisms of Ion Transport in Block Copolymeric Polymerized Ionic Liquids

Zidan Zhang et al.

ACS MACRO LETTERS (2019)

添加到收藏夹

Article Polymer Science

Ion Transport in Glassy Polymerized Ionic Liquids: Unraveling the Impact of the Molecular Structure

Maximilian Heres et al.

MACROMOLECULES (2019)

添加到收藏夹

Review Chemistry, Multidisciplinary

Innovative Electrolytes Based on Ionic Liquids and Polymers for Next-Generation Solid -State Batteries

Maria Forsyth et al.

ACCOUNTS OF CHEMICAL RESEARCH (2019)

添加到收藏夹

Article Chemistry, Physical

Ion transport in backbone-embedded polymerized ionic liquids

Jordan R. Keith et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Chemistry, Physical

Polymeric ionic liquids for lithium-based rechargeable batteries

Gebrekidan Gebresilassie Eshetu et al.

MOLECULAR SYSTEMS DESIGN & ENGINEERING (2019)

添加到收藏夹

Article Chemistry, Physical

Ion transport in polymeric ionic liquids: recent developments and open questions

Venkat Ganesan

MOLECULAR SYSTEMS DESIGN & ENGINEERING (2019)

添加到收藏夹

Article Chemistry, Physical

Confinement-entitled morphology and ion transport in ion-containing polymers

Moon Jeong Park

MOLECULAR SYSTEMS DESIGN & ENGINEERING (2019)

添加到收藏夹

Article Polymer Science

Correlation between Ionic Mobility and Microstructure in Block Copolymers. A Coarse-Grained Modeling Study

Mohammed Suliman Alshammasi et al.

MACROMOLECULES (2018)

添加到收藏夹

Article Polymer Science

Fundamental Limitations of Ionic Conductivity in Polymerized Ionic Liquids

Eric W. Stacy et al.

MACROMOLECULES (2018)

添加到收藏夹

Article Chemistry, Physical

Revisiting OPLS Force Field Parameters for Ionic Liquid Simulations

Brian Doherty et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

添加到收藏夹

Article Chemistry, Multidisciplinary

Mechanisms Underlying Ion Transport in Polymerized Ionic Liquids

Santosh Mogurampelly et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

添加到收藏夹

Article Chemistry, Physical

Influence of molecular weight on ion-transport properties of polymeric ionic liquids

Jordan R. Keith et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)

添加到收藏夹

Article Polymer Science

Polymerized Ionic Liquids: Correlation of Ionic Conductivity with Nanoscale Morphology and Counterion Volume

Ciprian Iacob et al.

ACS MACRO LETTERS (2017)

添加到收藏夹

Article Chemistry, Physical

Direct Correlation between Ionic Liquid Transport Properties and Ion Pair Lifetimes: A Molecular Dynamics Study

Yong Zhang et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)

添加到收藏夹

Article Chemistry, Physical

Empirical description and prediction of ionic liquids' properties with augmented volume-based thermodynamics

Witali Beichel et al.

JOURNAL OF MOLECULAR LIQUIDS (2014)

添加到收藏夹

Article Polymer Science

15th anniversary of polymerised ionic liquids

Naomi Nishimura et al.

POLYMER (2014)

添加到收藏夹

Article Chemistry, Physical

Effect of ion structure on conductivity in lithium-doped ionic liquid electrolytes: A molecular dynamics study

Hongjun Liu et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

添加到收藏夹

Article Chemistry, Physical

How Is Charge Transport Different in Ionic Liquids and Electrolyte Solutions?

Hemant K. Kashyap et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2011)

添加到收藏夹

Article Polymer Science

Molecular Simulations of PIM-1-like Polymers of Intrinsic Microporosity

Gregory S. Larsen et al.

MACROMOLECULES (2011)

添加到收藏夹

Article Chemistry, Physical

Effects of conformational flexibility of alkyl chains of cations on diffusion of ions in ionic liquids

Seiji Tsuzuki et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

添加到收藏夹

Review Polymer Science

Polymeric ionic liquids: Broadening the properties and applications of polyelectrolytes

David Mecerreyes

PROGRESS IN POLYMER SCIENCE (2011)

添加到收藏夹

Article Chemistry, Physical

Structural and dynamical properties of ionic liquids: Competing influences of molecular properties

Heidrun V. Spohr et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

添加到收藏夹

Article Chemistry, Physical

Melting Behavior and Ionic Conductivity in Hydrophobic Ionic Liquids

Miriam Kunze et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2010)

添加到收藏夹

Article Chemistry, Physical

Relations between the Fractional Stokes-Einstein and Nernst-Einstein Equations and Velocity Correlation Coefficients in Ionic Liquids and Molten Salts

Kenneth R. Harris

JOURNAL OF PHYSICAL CHEMISTRY B (2010)

添加到收藏夹

Editorial Material Chemistry, Physical

Ionicity in ionic liquids: correlation with ionic structure and physicochemical properties

Kazuhide Ueno et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)

添加到收藏夹

Article Chemistry, Physical

Molecular dynamics simulation of imidazolium-based ionic liquids. II. Transport coefficients

M. H. Kowsari et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

添加到收藏夹

Article Chemistry, Multidisciplinary

PACKMOL: A Package for Building Initial Configurations for Molecular Dynamics Simulations

L. Martinez et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)

添加到收藏夹

Article Chemistry, Physical

Molecular Dynamics Simulations of Ionic Liquids: Cation and Anion Dependence of Self-Diffusion Coefficients of Ions

Seiji Tsuzuki et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2009)

添加到收藏夹

Article Chemistry, Physical

On the concept of ionicity in ionic liquids

Douglas R. MacFarlane et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)

添加到收藏夹

Article Chemistry, Physical

Canonical sampling through velocity rescaling

Giovanni Bussi et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

添加到收藏夹

Article Polymer Science

Polymerized ionic liquids via hydroboration polymerization as single ion conductive polymer electrolytes

Noriyoshi Matsumi et al.

MACROMOLECULES (2006)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.