Emerging macromolecular brush-based materials for stabilizing lithium metal anodes

X Lin, L Li, EL da Silva, T Yang, Q Liu - Materials Today, 2024 - Elsevier
Li-metal anode (LMA) has attracted significant attention as a prospective anode material for
next-generation Li-metal batteries (LMBs). However, the development of LMBs is hampered …

Identification of sodiation mechanisms in graphite-based negative electrodes by molecular dynamics simulations combined with potential of mean force

TC Lourenço, LJA Siqueira, LG Dias, JLF Da Silva - Electrochimica Acta, 2023 - Elsevier
In this study, we presented a theoretical investigation focused on the free energy barriers
associated with Na+ intercalation in various negative electrode morphologies based on …

Fluoroalkoxyaluminate-based ionic liquids as electrolytes for sodium-ion batteries

J Fiates, RH Ratochinski, TC Lourenco… - Journal of Molecular …, 2023 - Elsevier
Ionic liquids (ILs) are a promising class of materials because of their unique properties such
as high electrochemical stability window and intrinsic conductive nature, which are desirable …

Multiscale modeling for enhanced battery health analysis: Pathways to longevity

K Yang, L Zhang, W Wang, C Long, S Yang… - Carbon …, 2024 - Wiley Online Library
The issues of health assessment and lifespan prediction have always been prominent
challenges in the large‐scale application of lithium‐ion batteries (LIBs). This paper reviews …

[HTML][HTML] Exploring structural and dynamical properties of polymer-ionic liquid ternary electrolytes for sodium ion batteries

JVL Mota, M Albuquerque, D Brandell, LT Costa - Electrochimica Acta, 2023 - Elsevier
This work investigates the ion transport mechanisms in binary and ternary electrolyte
systems based on polymers and ionic liquids for Na-ion batteries. Molecular dynamics (MD) …

Enhancing Low-Cost Molecular Property Prediction with Contrastive Learning on SMILES Representations

MG Quiles, PAL Ribeiro, GA Pinheiro, RC Prati… - … Science and Its …, 2024 - Springer
This paper explores self-supervised contrastive learning techniques in the Simplified
Molecular Input Line Entry System (SMILES) representations. The contrastive model is …

Designing of new functionalized imidazolium based ionic liquids attached to the antracene derivatives and investigation on the influence of intramolecular hydrogen …

FA Chakoli, K Ghauri, F Shirini - Journal of Molecular Graphics and …, 2025 - Elsevier
To promote the development of new functionalized ionic liquids, it is necessary to get a
deeper insight into their features of physicochemical and electronic and molecular structure …

Effect of ether introduction and ether chain length on electrochemical stability window feature of imidazolium ionic liquids with different anions: experimental and DFT …

Q Wang, J Zhang, Y Zhang, S Song, G Wang, L Zhuang… - Ionics, 2024 - Springer
In this paper, functional ether-based ionic liquids with bromide and dicyanamide anions
were prepared and characterized. The introduction of ether group into imidazolium cation …

Experimental and theoretical studies of physicochemical properties of Gemini imidazolium ionic liquids: hydroxyl group in spacer chain and alkyl chain length of cation

Q Wang, J Zhang, H Chen, Y Zhang, Y Wang, H Zhao… - Ionics, 2024 - Springer
Ionic liquids (ILs) represent a suitable category of electrolytes in new energy batteries and
supercapacitors. Although mono-cation ionic liquids have been extensively studied, the …

Identification of Potential Electrolyte Additives via Density Functional Theory Analysis

Y Hu, X Yang, Y Lv, C Yao, X Liu, B Huang… - …, 2023 - Wiley Online Library
With the ongoing progress in updating electrode materials and electrolyte components, the
performance of lithium‐ion batteries (LIBs) has been greatly improved in the past decades …