Cover Image

Computational Study of Li+ Solvation Structures in Fluorinated Ether, Non-Fluorinated Ether, and Organic Carbonate-Based Electrolytes at Low and High Salt Concentrations

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Hasan, Rumana, Datta, Dibakar
Format:	Preprint
Published:	2025
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Global Impact and Balancing Act: Deciphering the Effect of Fluorination on B1s Binding Energies in Fluorinated $h$-BN Nanosheets
by: Xiao, Yang, et al.
Published: (2023)

Tuning Molecular Motors with Tert-Butyl and Fluorinated Tert-Butyl Groups
by: Tambovtsev, Ivan, et al.
Published: (2025)

Prediction and Experimental Verification of Electrolyte Solvation Structure from an OMol25-Trained Interatomic Potential
by: Kumar, Nitesh, et al.
Published: (2026)

Fine Tuning of the Rotational Rate of Light-Driven, Second Generation Molecular Motors by Fluorine Substitutions
by: Tambovtsev, Ivan, et al.
Published: (2024)

High‐Energy LiNiO2 Li Metal Batteries Enabled by Hybrid Electrolyte Consisting of Ionic Liquid and Weakly Solvating Fluorinated Ether
by: Qian Liu, et al.
Published: (2024)

Microscopic Structure and Dynamics of Interfacial Water at Fluorinated vs Nonfluorinated Surfaces -- Insights from Ab-Initio Simulations and IR Spectroscopy
by: Becker, Maximilian R., et al.
Published: (2026)

Gaussian-Based Periodic Grand Canonical Density Functional Theory with Implicit Solvation for Computational Electrochemistry
by: Ni, Anton Z., et al.
Published: (2025)

Impact of surfactant polydispersity on the phase and flow behaviour in water: the case of Sodium Lauryl Ether Sulfate
by: Ferraro, Rosalia, et al.
Published: (2024)

Modeling the Influence of Solvation on the Electrochemical Double Layer of Salt / Solvent Mixtures
by: Schwetlick, Constantin, et al.
Published: (2024)

Non‐Fluorinated Cyclic Ether‐Based Electrolyte with Quasi‐Conjugate Effect for High‐Performance Lithium Metal Batteries
by: Xiao Zhu, et al.
Published: (2024)

Ab Initio Kinetics for H‐atom Abstraction Reactions From Low‐Carbon Alcohols and Ethers by NH 2 Radical
by: Zimu Wang, et al.
Published: (2026)

Bidirectional Photoinduced Carrier Transfer in Fluorinated Quasi-2D Perovskites Governing Enhanced Photocurrent Generation
by: Halder, Soumya, et al.
Published: (2025)

Salt Effects on Ionic Conductivity Mechanisms in Ethylene Carbonate Electrolytes: Interplay of Viscosity and Ion-ion Relaxations
by: Teherpuria, Hema, et al.
Published: (2024)

Combining Molecular Dynamics and Experimental Methods for the Parametrization of Binary Carbonate-Based Electrolytes
by: Lehnert, Lukas, et al.
Published: (2025)

How Salt Solvation Slows Water Dynamics While Blue-Shifting Its Dielectric Spectrum
by: Pabst, Florian, et al.
Published: (2025)

The Effect of Water Contamination on the Aging of a Dual-Carbon Lithium-Ion Capacitor Employing LiFSI-Based Electrolyte
by: Schweigart, Philipp, et al.
Published: (2025)

Solvation Lies Within: Simulating Condensed-Phase Properties from Local Electronic Structures
by: Schaltz, Kasper F., et al.
Published: (2026)

Non‐Fluorinated Ethers to Mitigate Electrode Surface Reactivity in High‐Voltage NCM811‐Li Batteries
by: Zhijie Wang, et al.
Published: (2024)

Design Strategies for Compact Photoluminescent Liquid Crystals Based on Fluorinated Tolane Frameworks
by: Shigeyuki Yamada, et al.
Published: (2026)

The Sweet Spirits of the Mineral Acids: Diethyl Ether, Ethyl Nitrite, and Chloroethane. Late Medieval‐Early Modern Organic Chemistry
by: Curt Wentrup
Published: (2024)

Machine-Learned Potentials for Solvation Modeling
by: Banchode, Roopshree, et al.
Published: (2025)

Fluorinated Poly(Aryl Ether) Superacidic Ionomers
by: Ying Chang, et al.
Published: (2026)

Challenges in Measuring Transport Parameters of Carbonate-based Electrolytes
by: Lehnert, Lukas, et al.
Published: (2024)

Electric Field Induced Associations in the Double Layer of Salt-in-Ionic-Liquid Electrolytes
by: Markiewitz, Daniel M., et al.
Published: (2024)

Interplay of Structure and Dynamics in Solid Polymer Electrolytes: a Molecular Dynamics Study of LiPF6/polypropylene carbonate
by: Coste, Amaury, et al.
Published: (2026)

A Computational Study of the Vibrational and Rotational g-Factors of the Diatomic Molecules LiH, LiF, CO, CS, SiO and SiS
by: Ekstrøm, Anna Thorn, et al.
Published: (2025)

Why Are Verdazyl Radicals Non-Emissive? An Experimental and Computational Study
by: Malinge, Alexandre, et al.
Published: (2026)

Field-driven Ion Pairing Dynamics in Concentrated Electrolytes
by: Moon, Seokjin, et al.
Published: (2026)

Moderately Solvating Electrolyte with Fluorinated Cosolvents for Lean‐Electrolyte Li–S Batteries
by: Ilju Kim, et al.
Published: (2024)

Pooling Solvent Mixtures for Solvation Free Energy Predictions
by: Leenhouts, Roel J., et al.
Published: (2024)

Computing Solvation Shell Dynamics and Energetics in Electron Transfer Reactions via Molecular Dynamics Simulations
by: Wang, Zhenyu, et al.
Published: (2025)

Integrating Experiment with Theory to Determine the Structure of Electrode-Electrolyte Interfaces
by: Bonagiri, Lalith Krishna Samanth, et al.
Published: (2024)

Microscopic Structure of Aqueous Alkylamine mixtures: a Computer Simulation Study
by: Požar, Martina, et al.
Published: (2025)

Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces , One Property
by: Blazquez, S., et al.
Published: (2024)

Modeling Concentration Profiles in Electrolytes by Solving 3-D Poisson-Nernst-Planck Equations via Finite Difference Method
by: He, Yitao, et al.
Published: (2025)

Engineering Compact Solvation Structure of Nonflammable Electrolyte via an Asymmetric Fluorinated Ether to Enable Stable High‐Voltage Lithium‐Ion Batteries With Micron‐Sized Silicon Anodes
by: Juan Geng, et al.
Published: (2026)

Solvation effects on halides core spectra with Multilevel Real-Time quantum embedding
by: B., Jessica A. Martinez, et al.
Published: (2024)

Investigating the Electrochemical Double Layer with Quantum-Chemical Simulations and Implicit Solvation Models
by: Mangiameli, Alessandro, et al.
Published: (2026)

A Machine Learning Model for the Chemistry of a Solvated Electron
by: Gao, Ruiqi, et al.
Published: (2025)

The Joint Solvation Interaction
by: Hassanali, Ali, et al.
Published: (2024)