Emerging macromolecular brush-based materials for stabilizing lithium metal anodes
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 …
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
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 …
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 …
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 …
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) …
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
This paper explores self-supervised contrastive learning techniques in the Simplified
Molecular Input Line Entry System (SMILES) representations. The contrastive model is …
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 …
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 …
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 …
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 …
performance of lithium‐ion batteries (LIBs) has been greatly improved in the past decades …