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Computing chemical potentials with machine-learning-accelerated simulations to accurately predict thermodynamic properties of molten salts.
Chem Sci
January 2025
Chemical Sciences Division, Oak Ridge National Laboratory Oak Ridge TN 37830 USA
The successful design and deployment of next-generation nuclear technologies heavily rely on thermodynamic data for relevant molten salt systems. However, the lack of accurate force fields and efficient methods has limited the quality of thermodynamic predictions from atomistic simulations. Here we propose an efficient free energy framework for computing chemical potentials, which is the central free energy quantity behind many thermodynamic properties.
View Article and Find Full Text PDFNovel Catalyst-Free Synthesis of Some 3-Alkylaminoquinoxaline-2(1)-thiones and 3-Alkyloxyquinoxaline-2(1)-thiones in Ethanol.
ACS Omega
January 2025
School of Chemistry, University of Southampton, Southampton SO17 1BJ, United Kingdom.
Seventeen 3-alkylaminoquinoxaline-2(1)-thiones and 3-alkyloxyquinoxaline-2(1)-thiones were prepared by a novel thionation protocol from the readily available quinoxaline-2,3-dione in excellent overall yields. This protocol starts with the chlorination of dione using thionyl chloride to give 2,3-dichloroquinoxaline followed by the reaction with equimolar amounts of -nucleophiles (primary amines and secondary amines) or -nucleophiles (phenols and alcohols) to principally afford 2-alkanamino-3-chloroquinoxalines or 2-alkyloxy-3-chloroquinoxalines, respectively. The chloroquinoxalines reacted with the thionation reagent -cyclohexyl dithiocarbamate cyclohexyl ammonium salt in ethanol under reflux to principally give the corresponding quinoxalin-2-yl cyclohexylcarbamodithioate that finally rearranges to give the corresponding thiones in 76-93% overall yields.
View Article and Find Full Text PDFSurface-Confined Disordered Hydrogen Bonds Enable Efficient Lithium Transport in All-Solid-State PEO-Based Lithium Battery.
Angew Chem Int Ed Engl
January 2025
Fuzhou University College of Chemical Engineering, College of Chemical Engineering, CHINA.
Polyethylene oxide (PEO)-based electrolytes are essential to advance all-solid-state lithium batteries (ASSLBs) with high safety/energy density due to their inherent flexibility and scalability. However, the inefficient Li+ transport in PEO often leads to poor rate performance and diminished stability of the ASSLBs. The regulation of intermolecular H-bonds is regarded as one of the most effective approaches to enable efficient Li+ transport, while the practical performances are hindered by the electrochemical instability of free H-bond donors and the constrained mobility of highly ordered H-bonding structures.
View Article and Find Full Text PDFPraesto Jetted A50 HipH, a mild pH elution Protein A resin, exhibits improved aggregate separation capability and protein elution from it shows unique response to mobile phase additive sodium chloride.
Protein Expr Purif
January 2025
Downstream Process Development (DSPD), WuXi Biologics, 31 Yiwei Road, Waigaoqiao Free Trade Zone, Shanghai 200131, China. Electronic address:
Protein A affinity chromatography has been widely used for product capture in monoclonal antibody (mAb), bispecific antibody (bsAb) and Fc-fusion protein purification. However, the low pH (i.e.
View Article and Find Full Text PDFCathodic tandem alkylation/dearomatization of heterocycles enabled by Al-facilitated carbonyl deoxygenation.
Nat Commun
January 2025
School of Environmental and Chemical Engineering, Wuyi University, Jiangmen, PR China.
Developing efficient strategies for the deoxygenative functionalization of carbonyl compounds is crucial for enhancing the effective utilization of biomass and the upgrading of chemical feedstocks. In this study, we present an elegant cathodic reduction strategy that enables a tandem alkylation/dearomatization reaction between quinoline derivatives and aryl aldehydes/ketones in a one-pot process. Our approach can be executed via two distinct paths: the aluminum (Al)-facilitated spin-center shift (SCS) path and the Al-facilitated direct deoxygenation path.
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