☆ 4.8 Article

Quantifying selective solvent transport under an electric field in mixed-solvent electrolytes

CHEMICAL SCIENCE (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 Chemistry, Physical

Dynamic Heterogeneity of Solvent Motion and Ion Transport in Concentrated Electrolytes

Chao Fang et al.

Summary: This study quantifies the cation transference number t(+)(0) in a model tetraglyme-based electrolyte using molecular dynamics simulation and the Onsager approach. The concentration dependence of t(+)(0) is observed in three distinct regimes: dilute, intermediate, and concentrated. In the dilute regime, t(+)(0) decreases sharply as the number of solvent molecules coordinated with Li+ increases. The crossover to the intermediate regime occurs when all solvent molecules are coordinated, resulting in a plateau for t(+)(0). In concentrated electrolytes, cations dominate the transference and form negatively charged and solvent-excluded clusters, resulting in t(+)(0) < 0.

JOURNAL OF PHYSICAL CHEMISTRY B (2023)

添加到收藏夹

Article Electrochemistry

Transference Number of Electrolytes from the Velocity of a Single Species Measured by Electrophoretic NMR

David M. Halat et al.

Summary: Accurate measurement of cation transference number is crucial for battery design. Electrophoretic NMR (eNMR) is a promising method for measuring this parameter. In this study, we demonstrate that the cation transference number can be determined from individual species' velocities induced by an electric field. The results obtained from eNMR experiments on a model electrolyte are consistent with the standard approach after accounting for the electrode-electrolyte interface velocity.

JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2023)

添加到收藏夹

Article Chemistry, Physical

Weak Solvent-Solvent Interaction Enables High Stability of Battery Electrolyte

Yuqi Wang et al.

Summary: We detected the presence of weak solvent-solvent interactions in electrolytes using nuclear magnetic resonance and found that these interactions play a significant role in stabilizing the electrolytes, which is a novel discovery. By studying the role of ethylene carbonate (EC) solvent in lithium-ion battery electrolyte, we found that EC can stabilize linear carbonate solvent electrolyte, particularly diethyl carbonate (DEC), through weak intermolecular interactions, enhancing the energy difference between the orbitals of the Li+(EC)(x)(DEC)(y) complex and demonstrating strong capability against reduction. Our findings were further confirmed in other metal ion batteries (e.g., Na+, K+), highlighting the importance of electrolyte design and deeper understanding of battery performance.

ACS ENERGY LETTERS (2023)

添加到收藏夹

Review Chemistry, Multidisciplinary

Applying Classical, Ab Initio, and Machine-Learning Molecular Dynamics Simulations to the Liquid Electrolyte for Rechargeable Batteries

Nan Yao et al.

Summary: This review provides an overview of using molecular dynamics simulations to study liquid electrolytes for rechargeable batteries. The article summarizes the three types of MD simulations and then sequentially presents the applications of MD simulations in exploring the structures, properties, and reaction mechanisms of liquid electrolytes. The review concludes with an insightful perspective on current challenges and future directions, highlighting the importance of machine-learning technologies.

CHEMICAL REVIEWS (2022)

添加到收藏夹

Article Physics, Multidisciplinary

Electric-Field-Induced Spatially Dynamic Heterogeneity of Solvent Motion and Cation Transference in Electrolytes

David M. Halat et al.

Summary: The study found that electric fields primarily result in migration of charged species in electrolytic solutions, and different solvation motifs and concentrations can affect the cation transference number. At a certain concentration, the dynamic heterogeneity of solvent molecules is minimized and the transference number approaches zero.

PHYSICAL REVIEW LETTERS (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 Electrochemistry

Divergence of Velocity Fields in Electrochemical Systems

Nitash P. Balsara et al.

Summary: This paper discusses the development of concentration gradients in electrochemical systems and their modeling using concentrated solution theory. The main advancement is the derivation of an expression for the divergence of the solvent velocity, which is essential for solving the diffusion equation. The paper also introduces the required parameters for solving this equation.

JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

Toward Bottom-Up Understanding of Transport in Concentrated Battery Electrolytes

Aashutosh Mistry et al.

Summary: Bottom-up understanding of transport is crucial for designing electrolytes in batteries. By building a structure-property-performance relationship, we can accurately predict species concentrations and electrolyte voltage drops. To ensure generalization, Newman's concentrated solution theory is used to describe the property-performance relation.

ACS CENTRAL SCIENCE (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

Current-driven solvent segregation in lithium-ion electrolytes

Andrew A. Wang et al.

Summary: Liquid lithium-battery electrolytes commonly use multiple solvents to balance conductivity and viscosity. Current continuum models that treat cosolvent systems as single entities have been found to be inaccurate. Simulations have shown extreme solvent segregation near electrode/liquid interfaces, providing new insights for electrolyte design.

CELL REPORTS PHYSICAL SCIENCE (2022)

添加到收藏夹

Article Electrochemistry

Transport Phenomena in Low Temperature Lithium-Ion Battery Electrolytes

Alexandra J. Ringsby et al.

Summary: The main factor affecting low temperature transport in LP57 is solvent viscosity, not ion aggregation or cation transference number. Ion aggregation decreases with decreasing temperature, while cation transference number is positive and roughly independent of temperature.

JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2021)

添加到收藏夹

Article Chemistry, Physical

Electrochemical properties of poly(ethylene oxide) electrolytes above the entanglement threshold

Kevin W. Gao et al.

Summary: The study shows that the independence of ion transport on molecular weight in polymer electrolytes helps minimize experimental uncertainty. While conductivity, salt diffusion coefficient, and thermodynamic factor are all positive as required, the cation transference number may exhibit negative values within a certain salt concentration range, warranting further investigation.

SOLID STATE IONICS (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

The solvation structure, transport properties and reduction behavior of carbonate-based electrolytes of lithium-ion batteries

Tingzheng Hou et al.

Summary: Our study reveals that the Gen2 electrolyte, with a mixture of cyclic and linear carbonates, has a lower ion dissociation rate and faster Li+ self-diffusion rate compared to the EC-base electrolyte. We also propose the anion-solvent exchange mechanism in MCEs for the first time, with identified energetic and electrostatic origins. Additionally, the addition of up to 25% FEC in electrolytes coordinates with Li+, preferentially reducing it to help passivate the anode and improve the solid electrolyte interphase.

CHEMICAL SCIENCE (2021)

添加到收藏夹

Article Electrochemistry

Theoretical Interpretation of Ion Velocities in Concentrated Electrolytes Measured by Electrophoretic NMR

Ksenia Timachova et al.

JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

Solvating power series of electrolyte solvents for lithium batteries

Chi-Cheung Su et al.

ENERGY & ENVIRONMENTAL SCIENCE (2019)

添加到收藏夹

Article Chemistry, Physical

Effect of Salt Concentration on Ion Clustering and Transport in Polymer Solid Electrolytes: A Molecular Dynamics Study of PEO-LiTFSI

Nicola Molinari et al.

CHEMISTRY OF MATERIALS (2018)

添加到收藏夹

Article Chemistry, Physical

Structure and Li+ ion transport in a mixed carbonate/LiPF6 electrolyte near graphite electrode surfaces: a molecular dynamics study

Mathew J. Boyer et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)

添加到收藏夹

Article Chemistry, Physical

Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry

Oleg Borodin et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)

添加到收藏夹

Article Chemistry, Physical

Anion Solvation in Carbonate-Based Electrolytes

Arthur von Wald Cresce et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2015)

添加到收藏夹

Article Chemistry, Physical

Dielectric Constants for Quantum Chemistry and Li-Ion Batteries: Solvent Blends of Ethylene Carbonate and Ethyl Methyl Carbonate

David S. Hall et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2015)

添加到收藏夹

Article Chemistry, Physical

Solvate Structures and Computational/Spectroscopic Characterization of LiPF6 Electrolytes

Sang-Don Han et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2015)

添加到收藏夹

Article Chemistry, Physical

Role of Mixed Solvation and Ion Pairing in the Solution Structure of Lithium Ion Battery Electrolytes

Daniel M. Seo et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2015)

添加到收藏夹

Article Chemistry, Physical

Observation of separate cation and anion electrophoretic mobilities in pure ionic liquids

Zhiyang Zhang et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

添加到收藏夹

Article Chemistry, Multidisciplinary

A numerically stable restrained electrostatic potential charge fitting method

Juan Zeng et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)

添加到收藏夹

Article Chemistry, Physical

Understanding Li+-Solvent Interaction in Nonaqueous Carbonate Electrolytes with 17O NMR

Xavier Bogle et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2013)

添加到收藏夹

Article Chemistry, Multidisciplinary

The Li-Ion Rechargeable Battery: A Perspective

John B. Goodenough et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)

添加到收藏夹

Article Materials Science, Multidisciplinary

Li+-solvation/desolvation dictates interphasial processes on graphitic anode in Li ion cells

Kang Xu et al.

JOURNAL OF MATERIALS RESEARCH (2012)

添加到收藏夹

Article Chemistry, Physical

Molecular Dynamics Simulation Studies of the Structure of a Mixed Carbonate/LiPF6 Electrolyte near Graphite Surface as a Function of Electrode Potential

Jenel Vatamanu et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2012)

添加到收藏夹

Article Electrochemistry

Preferential Solvation of Li+ Directs Formation of Interphase on Graphitic Anode

Arthur von Cresce et al.

ELECTROCHEMICAL AND SOLID STATE LETTERS (2011)

添加到收藏夹

Article Chemistry, Physical

Investigation of solvation in lithium ion battery electrolytes by NMR spectroscopy

Li Yang et al.

JOURNAL OF MOLECULAR LIQUIDS (2010)

添加到收藏夹

Review Chemistry, Physical

Development of OPLS-AA Force Field Parameters for 68 Unique Ionic Liquids

Somisetti V. Sambasivarao et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

添加到收藏夹

Article Chemistry, Physical

Quantum Chemistry and Molecular Dynamics Simulation Study of Dimethyl Carbonate: Ethylene Carbonate Electrolytes Doped with LiPF6

Oleg Borodin et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2009)

添加到收藏夹

Article Chemistry, Physical

Li+ transport mechanism in oligo(ethylene oxide)s compared to carbonates

Oleg Borodin et al.

JOURNAL OF SOLUTION CHEMISTRY (2007)

添加到收藏夹

Article Chemistry, Multidisciplinary

Development and testing of a general amber force field

JM Wang et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)

添加到收藏夹

Article Chemistry, Physical

Molecular dynamics simulations of multicomponent diffusion. 1. Equilibrium method

DR Wheeler et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2004)

添加到收藏夹

Review Chemistry, Multidisciplinary

Nonaqueous liquid electrolytes for lithium-based rechargeable batteries

K Xu

CHEMICAL REVIEWS (2004)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.