A Binary Hydrate-Melt Electrolyte with Acetate-Oriented Cross-Linking Solvation Shells for Stable Zinc Anodes.
Sign Up to like & getrecommendations! Published in 2022 at "Advanced materials"
DOI: 10.1002/adma.202201744
Abstract: Aqueous zinc-ion batteries (ZIBs) with low-cost and high-safety are promising energy storage devices. However, the ZIBs with metal Zn anodes usually suffer from low coulombic efficiency and poor cycling performance due to the occurence of… read more here.
Keywords: hydrate melt; zncl2 oac; cross linking; oac electrolyte ... See more keywords
A Review on Regulating Li+ Solvation Structures in Carbonate Electrolytes for Lithium Metal Batteries
Sign Up to like & getrecommendations! Published in 2022 at "Advanced Materials"
DOI: 10.1002/adma.202206009
Abstract: Lithium metal batteries (LMBs) are considered promising candidates for next‐generation battery systems due to their high energy density. However, commercialized carbonate electrolytes cannot be used in LMBs due to their poor compatibility with lithium metal… read more here.
Keywords: solvation structure; metal batteries; solvation; carbonate electrolytes ... See more keywords
Weakening Li+ De‐solvation Barrier for Cryogenic Li–S Pouch Cells
Sign Up to like & getrecommendations! Published in 2022 at "Advanced Materials"
DOI: 10.1002/adma.202208590
Abstract: Li–S batteries hold promise for pushing cell‐level energy densities beyond 300 Wh kg‐1 while operating at low temperatures (LTs, below 0 °C). However, the capacity release of existing Li–S batteries at LTs is still barely… read more here.
Keywords: capacity; batteries lts; weakening solvation; solvation ... See more keywords
Regulating the Solvation Structure of Electrolyte via Dual–Salt Combination for Stable Potassium Metal Batteries
Sign Up to like & getrecommendations! Published in 2023 at "Advanced Science"
DOI: 10.1002/advs.202301201
Abstract: Batteries using potassium metal (K‐metal) anode are considered a new type of low‐cost and high‐energy storage device. However, the thermodynamic instability of the K‐metal anode in organic electrolyte solutions causes uncontrolled dendritic growth and parasitic… read more here.
Keywords: metal anode; potassium; solvation; metal ... See more keywords
Insights into the Nanostructure, Solvation, and Dynamics of Liquid Electrolytes through Small‐Angle X‐Ray Scattering
Sign Up to like & getrecommendations! Published in 2020 at "Advanced Energy Materials"
DOI: 10.1002/aenm.202002821
Abstract: The fundamental understanding of nanostructures of liquid electrolytes is expected to enable transformative gains in electrochemical energy storage capacities. However, the solvation structures and molecular dynamics in electrolytes are hard to probe, which limits further… read more here.
Keywords: angle ray; solvation; ray scattering; liquid electrolytes ... See more keywords
Infrared and vibrational circular dichroism spectra of methyl β-D-glucopyranose in water: The application of the quantum cluster growth and clusters-in-a-liquid solvation models.
Sign Up to like & getrecommendations! Published in 2023 at "Chirality"
DOI: 10.1002/chir.23576
Abstract: The infrared (IR) and vibrational circular dichroism (VCD) spectra of methyl β-D-glucopyranose in water were measured. Both implicit and explicit solvation models were utilized to explain the observed spectra. The vast body of existing experimental… read more here.
Keywords: spectra methyl; water; glucopyranose water; solvation ... See more keywords
Predicting hydrophobic solvation by molecular simulation: 1. Testing united‐atom alkane models
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.24690
Abstract: We present a systematic test of the performance of three popular united‐atom force fields—OPLS‐UA, GROMOS and TraPPE—at predicting hydrophobic solvation, more precisely at describing the solvation of alkanes in alkanes. Gibbs free energies of solvation… read more here.
Keywords: predicting hydrophobic; united atom; solvation; hydrophobic solvation ... See more keywords
Nature of hydration shells of a polyoxy‐anion with a large cationic centre: The case of iodate ion in water
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25185
Abstract: The structural nature of the solvation shells of an iodate ion, which is known to be a polyoxy‐anion with a large cationic centre, is investigated by means of Born–Oppenheimer molecular dynamics (BOMD) simulations using BLYP… read more here.
Keywords: solvation; water; ion water; iodate ion ... See more keywords
A noniterative mean‐field QM/MM‐type approach with a linear response approximation toward an efficient free‐energy evaluation
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25844
Abstract: Mean‐field treatment of solvent provides an efficient technique to investigate chemical processes in solution in quantum mechanics/molecular mechanics (QM/MM) framework. In the algorithm, an iterative calculation is required to obtain the self‐consistency between QM and… read more here.
Keywords: solvation; energy; field; moz scf ... See more keywords
Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO‐CCSD) theory
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26726
Abstract: A nearly linear scaling implementation of coupled‐cluster with singles and doubles excitations (CCSD) can be achieved by means of the domain‐based local pair natural orbital (DLPNO) method. The combination of DLPNO‐CCSD with implicit solvation methods… read more here.
Keywords: solvation; dlpno ccsd; chemistry; coupled cluster ... See more keywords
Hydration patterns of rings in drugs and relationship to lipophilicity: A DFT study
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26808
Abstract: Rings are one of the major scaffold components of drugs in medicinal chemistry, due to their unique electronic distribution, scaffold rigidity, and three‐dimensionality while lipophilicity is considered as a vital parameter of rings that can… read more here.
Keywords: topology; hydration; chemistry; lipophilicity ... See more keywords