Coalescence induced late departure of bubbles improves water electrolysis efficiencyIn water electrolysis, bubbles form on the electrode and interact through processes such as collision and coalescence. However, the impact of bubble coalescence a fundamental process governing…Tao Wu, Bo Liu, Haohao Hao et al.·Feb 9, 2024SaveLearn
Measuring line tension: thermodynamic integration during detachment of a molecular dynamics dropletThe contact line (CL) is where solid, liquid and vapor phases meet, and Young's equation describes the macroscopic force balance of the interfacial tensions between these three phases. These…Minori Shintaku, Haruki Oga, Hiroki Kusudo et al.·Feb 9, 2024SaveLearn
Dielectric and refractive index measurements for the systems 1-pentanol + 2,5,8,11,14-pentaoxapentadecane, or for 2,5,8,11,14-pentaoxapentadecane + octane at (293.15-303.15) KRelative permittivities, r, and refractive indices, nD, have been measured at (293.15-303.15) K, for the mixtures 1-pentanol + 2,5,8,11,14-pentaoxapentadecane (TEGDME) or TEGDME…Víctor Alonso, Juan Antonio González, Isaías García de la Fuente et al.·Feb 8, 2024SaveLearn
Dielectric and refractive index measurements for the systems 1-pentanol + octane, or + dibutyl ether or for dibutyl ether + octane at different temperaturesRelative permittivities, r, and refractive indixes, nD, have been measured at (288.15-308.15) K and (293.15-303.15) K, respectively, for the mixtures 1-pentanol + octane, or +…Víctor Alonso, Juan Antonio González, Isaías García de la Fuente et al.·Feb 8, 2024SaveLearn
Thermodynamics of mixtures containing alkoxyethanols. XXVIII: Liquid-liquid equilibria for 2-phenoxyethanol + selected alkanesThe coexistence curves of the liquid-liquid equilibria (LLE) for systems of 2-phenoxyethanol (2PhEE) with heptane, octane, cyclohexane, methylcyclohexane or ethylcyclohexane have been determined by…Víctor Alonso, Mario García, Juan Antonio González et al.·Feb 8, 2024SaveLearn
Thermodynamics of ketone + amine mixtures. I. Volumetric and speed of sound data at (293.15, 298.15, and 303.15) K for 2-propanone + aniline, + N- methylaniline, or + pyridine systemsDensities, , and speeds of sound, u, of 2-propanone + aniline, + N-methylaniline, or + pyridine systems have been measured at (293.15, 298.15 and 303.15) K and atmospheric pressure using a…Iván Alonso, Víctor Alonso, Ismael Mozo et al.·Feb 8, 2024SaveLearn
Thermodynamics of ketone + amine mixtures: Part II. Volumetric and speed of sound data at (293.15, 298.15 and 303.15) K for 2-propanone + dipropylamine, + dibutylamine or + triethylamine systemsDensities, , and speeds of sound, u, of 2-propanone + dipropylamine,+ dibutylamine or + triethylamine systems have been measured at (293.15, 298.15 and 303.15) K and atmospheric pressure…Iván Alonso, Víctor Alonso, Ismael Mozo et al.·Feb 8, 2024SaveLearn
Thermodynamics of Mixtures Containing a Strongly Polar Compound. 9. Liquid-Liquid Equilibria for ε-CAPROLACTAM + Selected AlkanesThe coexistence curves of the liquid-liquid equilibria (LLE) for systems of -caprolactam with heptane, octane, nonane, decane or 2,2,4-trimethylpentane have been determined by the method of the…Víctor Alonso, Iván Alonso, Ismael Mozo et al.·Feb 8, 2024SaveLearn
Predicting the photodynamics of cyclobutanone triggered by a laser pulse at 200 nm and its MeV-UED signals -- a trajectory surface hopping and XMS-CASPT2 perspectiveThis work is part of a prediction challenge that invited theoretical/computational chemists to predict the photochemistry of cyclobutanone in the gas phase, excited at 200 nm by a laser pulse, and…Jiří Janoš, Joao Pedro Figueira Nunes, Daniel Hollas et al.·Feb 8, 2024SaveLearn
Why Do Weak-Binding M-N-C Single-Atom Catalysts Possess Anomalously High Oxygen Reduction Activity?Single-atom catalysts (SACs) with metal-nitrogen-carbon (M-N-C) structures are widely recognized as promising candidates in oxygen reduction reactions (ORR). According to the classical Sabatier…Di Zhang, Fangxin She, Jiaxiang Chen et al.·Feb 8, 2024SaveLearn
Evidence of polyamorphic transitions during densified SiO2 glass annealingIn-situ X-ray scattering monitoring is carried out during temperature annealing on different densified SiO2 glasses. Density fluctuations and intermediate range coherence from x-ray scattering…Antoine Cornet, Christine Martinet, Valerie Martinez et al.·Feb 7, 2024SaveLearn
Relaxation processes of densified silica glassDensified SiO2 glasses, obtained from different pressure and temperature routes have been annealed over a wide range of temperature far below the glass transition temperature…Antoine Cornet, Valerie Martinez, Dominique de Ligny et al.·Feb 7, 2024SaveLearn
Influences of Electroosmotic Flow on Ionic Current through Nanopores: a Comprehensive UnderstandingContinuum simulations become an important tool to uncover the mysteries in nanofluidic experiments. However, fluid flow in simulation models is usually unconsidered. Here, systematical simulations…Yinghua Qiu, Long Ma·Feb 7, 2024SaveLearn
Influences of Divalent Ions in Natural Seawater/River Water on Nanofluidic Osmotic Energy GenerationBesides the dominant NaCl, natural seawater/river water contains trace multivalent ions, which can provide effective screening to surface charges. Here, in both negatively and positively charged…Fenhong Song, Xuan An, Long Ma et al.·Feb 7, 2024SaveLearn
Characterization of the Surface Charge Property and Porosity of Track-etched Polymer MembranesAs an important property of porous membranes, the surface charge property determines many ionic behaviors of nanopores, such as ionic conductance and selectivity. Based on the dependence of electric…Jiakun Zhuang, Long Ma, Yinghua Qiu·Feb 7, 2024SaveLearn
Unveiling a crystal's entropy of disorder via electron diffraction. A statistical mechanics approachUpon melting, the molecules in the crystal explore numerous configurations, reflecting an increase in disorder. The molar entropy of disorder can be defined by Bolzmann's formula dSd = Rln(Wd) where…Dongxin Liu, Oren Elishav, Jiarui Fu et al.·Feb 7, 2024SaveLearn
An Artificial Intelligence (AI) workflow for catalyst design and optimizationIn the pursuit of novel catalyst development to address pressing environmental concerns and energy demand, conventional design and optimization methods often fall short due to the complexity and…Nung Siong Lai, Yi Shen Tew, Xialin Zhong et al.·Feb 7, 2024SaveLearn
Mixtures of Ethane with CO2 and Water Simulated in ZSM-22: The Role of Polarity and Hydrogen BondingDeciphering the interplay between confinement effects and intermolecular interactions in zeolites is crucial for understanding diverse diffusion behaviors of confined molecules. Recent studies…Mohammed Musthafa Kummali, David Cole, Siddharth Gautam·Feb 6, 2024SaveLearn
Enhancing Reduced Density Matrix Functional Theory Calculations by Coupling Orbital and Occupation OptimizationsReduced density matrix functional theory (RDMFT) calculations are usually implemented in a decoupled manner, where the orbital and occupation optimizations are repeated alternately. Typically,…Yi-Fan Yao, Neil Qiang Su·Feb 5, 2024SaveLearn
Ultrafast Nuclear Dynamics in Double-Core Ionized Water MoleculesDouble-core-hole (DCH) states in isolated water and heavy water molecules, resulting from the sequential absorption of two x-ray photons, have been investigated. A comparison of the subsequent Auger…Iyas Ismail, Ludger Inhester, Tatiana Marchenko et al.·Feb 5, 2024SaveLearn
Gaussian Plane-Wave Neural Operator for Electron Density EstimationThis work studies machine learning for electron density prediction, which is fundamental for understanding chemical systems and density functional theory (DFT) simulations. To this end, we introduce…Seongsu Kim, Sungsoo Ahn·Feb 5, 2024SaveLearn
The effect of ligands on the size distribution of copper nanoclusters: insights from molecular dynamics simulationsControlling the size distribution in the nucleation of copper particles is crucial for achieving nanocrystals with desired physical and chemical properties. However, their synthesis involves a…Oren Elishav, Ofir Blumer, T. Kyle Vanderlick et al.·Feb 4, 2024SaveLearn
Liquid water under vibrational strong coupling: an extended cavity Born-Oppenheimer molecular dynamics studyA computational study of liquid water when the system is coupled with a (model) Fabry-Perot cavity is reported. At this end, the Cavity Born-Oppenheimer Molecular Dynamics approach proposed recently…Jessica Bowles, Damien Laage, Jaime De La Fuente Diez et al.·Feb 4, 2024SaveLearn
Multi-functional oxidase-like activity of praseodymia nanorods and nanoparticlesThe ability to mimic protein-based oxidase with multi-functional inorganic nanozymes would greatly advance biomedical and clinical practices. Praseodymia (PrOx) nanorods (NRs) and nanoparticles (NPs)…Jiang Lei, Yaning Han, Susana Fernández-García et al.·Feb 4, 2024SaveLearn
Zepto to Attosecond core-level photoemission time delays in homonuclear diatomic molecules and non-dipole effects in the framework of Multiple Scattering theoryThis study theoretically investigates the angular distribution of core-level photoemission time delay within a molecular frame. This phenomenon can be measured with the advancement of attosecond…Yoshiaki Tamura, Kaoru Yamazaki, Kiyoshi Ueda et al.·Feb 4, 2024SaveLearn