Taisiya Korochkova,Barbara Gawdzik,Przemysław Pączkowski et al.
Taisiya Korochkova et al.
Spontaneous generation of directed nanoparticle fluxes near periodic one- or two-dimensional structures in viscous media-the ratchet effect-occurs under specific conditions: particle interaction with a periodic structure, broken symmetry of...
Efficient Proton Transport Within the Channels of an Ultra-Stable Hydrogen-Bonded Organic Framework [0.03%]
超稳定氢键有机框架材料通道内的高效质子传输
Dongbo Liu,Xingyu Long,Weijie Liang et al.
Dongbo Liu et al.
This study successfully constructs an ionic liquid (IL)-confined hydrogen-bonded organic framework composite, designated as IL@PFC-1. The composite exhibits great proton conduction performance, achieving a high conductivity of 2.35 × 10-2 ...
From Agricultural Waste to Functional Materials: Modified Carbonaceous Adsorbents From Corn Biomass [0.03%]
从农业废弃物到功能材料：玉米生物质改性碳质吸附材料
Małgorzata Gil-Kowalczyk,Agata Wawrzyniak,Piotr Nowicki
Małgorzata Gil-Kowalczyk
The aim of this study was to produce biochars and activated biocarbons from corn postharvest residues (stalks and cobs) and to evaluate their physicochemical properties. The carbonaceous materials were prepared via simple thermochemical con...
Understanding Electrolyte Decomposition and Interphase Formation at Li Metal Anode in Glyme-Based Electrolytes via Density Functional Theory Simulations [0.03%]
基于甘三醚电解液的锂金属负极的电解质分解和固态电解质界面形成机制：密度泛函理论研究
Vinay Thakur,Prabhat Prakash,Raghavan Ranganathan
Vinay Thakur
The stability of the solid electrolyte interphase (SEI) on lithium metal anodes is critical to improving the performance and safety aspects of rechargeable batteries. In this work, density functional theory-based molecular dynamics (DFT-MD)...
Effects of Imidazolium-Based Ionic Liquids on Molecular Structural Transitions of Polysulfone Using Molecular Dynamics Simulations [0.03%]
基于咪唑
Chaitanya Dharmendrakumar Gandhi,Praveenkumar Sappidi
Chaitanya Dharmendrakumar Gandhi
Polysulfone (PSF)-ionic liquids (ILs) composites exhibit great potential for the development of advanced ultrafiltration membranes. Therefore, understanding the molecular-level interactions between PSF and IL is critical. In this work, the ...
Benedikt Kunz,Sabrina Smid,Longlong Li et al.
Benedikt Kunz et al.
Stacking two-dimensional materials can enrich the properties of their single-layered counterparts, and these properties can be further enriched by simply twisting the stacking layers with respect to each other. In order to assess this enric...
Molecular Halofluorocarbon Regulation of Li Metal/Li6PS5Cl Interfaces Through a C6F13I-Derived LiF/LiI-Rich Interphase [0.03%]
通过C6F13I衍生的富LiF/LiI界面调节层来调控Li金属/Li6PS5Cl界面的分子卤素氟化物机制研究
Hanhan Liu,Jiyu Huang,Wenwen Deng
Hanhan Liu
Sulfide solid electrolytes are highly attractive for all-solid-state batteries because of their high ionic conductivity and favorable processability, yet their practical integration with Li metal anodes remains severely hindered by interfac...
The Illusion of Simplicity: The Dramatic Failure of Koopmans' Theorem for Antioxidants in Solvents-The Ascorbic Acid Paradigm [0.03%]
简洁的幻影：维生素C溶液中Koopmans定理的失效
Ioan Bâldea
Ioan Bâldea
Antioxidants operate in biological environments where solvent effects dramatically alter their redox properties. Using ascorbic acid (vitamin C) as a paradigmatic example, we present a comprehensive quantum chemical investigation of its glo...
Pair Dynamics of Aqueous MgCl2 Solutions Using Polarizable Models: Effect of Salt Concentration on the Rate Constants of Breaking and Reformation of Hydrogen Bonds [0.03%]
采用可极化模型研究MgCl2水溶液中离子对的动态过程及浓度对其氢键断裂和重组速率常数的影响
Himanshu Kumar Vishwakarma,Ravi Malik,Amalendu Chandra
Himanshu Kumar Vishwakarma
We have studied hydrogen bond dynamics in aqueous MgCl2 solutions using the polarizable AMOEBA models for both water and the ions. We have investigated the timescales of both transients as well as true hydrogen bond-breaking and reformation...
Sulfobutylether β-Cyclodextrin-Draped Gold Nanoparticles With Coumarin 30: Enhanced Fluorescence Behavior and Photostability [0.03%]
带有香豆素30的磺丁基乙二醇-β-环糊精包覆金纳米粒子：增强荧光行为和光稳定性
Monika Gaur,Lopamudra Mishra,Nilotpal Barooah et al.
Monika Gaur et al.
Supramolecular host-guest assemblies of fluorophores induces modulation in the photophysical behavior of dyes by influencing photostability, solubility, and aggregation behavior in solution. Coumarins, in general, are less soluble and prone...