We perform all-atom molecular dynamics simulations of lithium triflate in 1,2-dimethoxyethane using six different literature force fields. This system is representative of many experimental studies of lithium salts in solvents and polymers. We show that multiple historically common force fields for lithium ions give qualitatively incorrect results when compared with those from experiments and quantum chemistry calculations. We illustrate the importance of correctly selecting force field parameters and give recommendations on the force field choice for lithium electrolyte applications.
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http://dx.doi.org/10.1021/acs.jpcb.3c05591 | DOI Listing |
Adv Sci (Weinh)
January 2025
Emerging Materials R&D Division, Korea Institute of Ceramic Engineering & Technology, Jinju, Gyeongnam, 52851, Republic of Korea.
Innovative anode materials are essential for achieving high-energy-density lithium-ion batteries (LIBs) with longer lifetimes. Thus far, only a few studies have explored the use of layered perovskite structures as LIB anode materials. In this study, the study demonstrates the performance and charge/discharge mechanism of the previously undefined Ruddlesden-Popper Li₂La₂Ti₃O₁₀ (RPLLTO) as an anode material for LIBs.
View Article and Find Full Text PDFSoft Matter
January 2025
School of Chemistry and University of Sydney Nano Institute, The University of Sydney, Sydney, NSW, 2006, Australia.
Self-assembly of amphiphilic molecules can take place in extremely concentrated salt solutions, such as inorganic molten salt hydrates or hydrous melts. The intermolecular interactions governing the organization of amphiphilic molecules under such extreme conditions are not yet fully understood. In this study, we investigated the specific effects of ions on the self-assembly of the non-ionic surfactant CH(OCHCH)OH (CE) under extreme salt concentrations, using calcium nitrate tetrahydrate as a reference.
View Article and Find Full Text PDFNano Lett
January 2025
Tianjin Key Lab for Rare Earth Materials and Applications, Center for Rare Earth and Inorganic Functional Materials, School of Materials Science and Engineering, National Institute for Advanced Materials, Nankai University, Tianjin 300350, P.R. China.
Although aliovalent ion substitution is an important strategy for enhancing ionic conductivity in halide electrolytes, the choice of doping ions is often restricted to tetravalent ions, and investigations into the intrinsic origin of the doping mechanism are lacking. In this work, we investigated the effects of Zr, Ta and W doping on the crystal structure and ionic conductivity of yttrium-based rare-earth halides. Only Zr achieves fast ion diffusion in both the (001) and (002) crystal planes by affecting the volume of the octahedron and the tetrahedral interstitial space, whereas Ta significantly enhances the ion diffusion rate in the (001) crystal plane while suppressing it in the (002) plane, and W does the opposite.
View Article and Find Full Text PDFNanomicro Lett
January 2025
Henan Institutes of Advanced Technology, Zhengzhou University, Zhengzhou, 450003, People's Republic of China.
Building anion-derived solid electrolyte interphase (SEI) with enriched LiF is considered the most promising strategy to address inferior safety features and poor cyclability of lithium-metal batteries (LMBs). Herein, we discover that, instead of direct electron transfer from surface polar groups to bis(trifluoromethanesulfonyl)imide (TFSI) for inducing a LiF-rich SEI, the dipole-induced fluorinated-anion decomposition reaction begins with the adsorption of Li ions and is highly dependent on their mobility on the polar surface. To demonstrate this, a single-layer graphdiyne on MXene (sGDY@MXene) heterostructure has been successfully fabricated and integrated into polypropylene separators.
View Article and Find Full Text PDFACS Appl Mater Interfaces
January 2025
Université de Lorraine and CNRS, LPCT, UMR 7019, F-54000 Nancy, France.
The efficient functioning of dye-sensitized solar cells (DSSCs) is governed by the interplay of three essential components: the semiconductor, the dye, and the electrolyte. While the impact of the electrolyte composition on the device's performance has been extensively studied in n-type DSSCs, much less is known about p-type-based devices. Here, we investigate the effect of potential-determining ions on the energetics and stability of dye-sensitized NiO surfaces by using electrochemical, ab initio molecular dynamics simulations, and ab initio electronic structure calculations.
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