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14 Apr 08:17

[ASAP] Lone Pair Rotation and Bond Heterogeneity Leading to Ultralow Thermal Conductivity in Aikinite

by Virginia Carnevali, Shriparna Mukherjee, David J. Voneshen, Krishnendu Maji, Emmanuel Guilmeau, Anthony V. Powell, Paz Vaqueiro, and Marco Fornari
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573K时，0.48 W/mK是非晶材料的理论热导极限

TOC Graphic

Journal of the American Chemical Society
DOI: 10.1021/jacs.3c02536
14 Apr 08:15

Origin of the Hydrophobic Behaviour of Hydrophilic CeO2

by Lorenzo Agosta, Daniel Arismendi, Mikhail Dzugutov, Kersti Hermansson
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分子动力学研究稀土的疏水性

Origin of the Hydrophobic Behaviour of Hydrophilic CeO2

By ab-initio molecular dynamics simulations we show that the CeO2(100) surface, despite its strongly hydrophilic nature, exhibits hydrophobic behaviour when immersed in water. This effect is induced by the first water layer that is in immediate contact with the hydroxylated CeO2(100) surface, and it is manifested by a measurable water contact angle and a considerable diffusion enhancement of the confined liquid water as compared with bulk water.


Abstract

The nature of the hydrophobicity found in rare-earth oxides is intriguing. The CeO2 (100) surface, despite its strongly hydrophilic nature, exhibits hydrophobic behaviour when immersed in water. In order to understand this puzzling and counter-intuitive effect we performed a detailed analysis of the confined water structure and dynamics. We report here an ab-initio molecular dynamics simulation (AIMD) study which demonstrates that the first adsorbed water layer, in immediate contact with the hydroxylated CeO2 surface, generates a hydrophobic interface with respect to the rest of the liquid water. The hydrophobicity is manifested in several ways: a considerable diffusion enhancement of the confined liquid water as compared with bulk water at the same thermodynamic condition, a weak adhesion energy and few H-bonds above the hydrophobic water layer, which may also sustain a water droplet. These findings introduce a new concept in water/rare-earth oxide interfaces: hydrophobicity mediated by specific water patterns on a hydrophilic surface.

20 Jan 10:04

[ASAP] Multifunctional WO3–ZrO2‑Supported Platinum Catalyst for Remarkably Efficient Hydrogenolysis of Esters to Alkanes

by Kang Yuan, Yukari Yamazaki, Xiongjie Jin, and Kyoko Nozaki

TOC Graphic

Journal of the American Chemical Society
DOI: 10.1021/jacs.2c11145
30 Jan 15:12

Blocking the Hype‐Hypocrisy‐Falsification‐Fakery Pathway is Needed to Safeguard Science

by Henning Hopf, Stephen A. Matlin, Goverdhan Mehta, Alain Krief
Angewandte Chemie International Edition Blocking the Hype‐Hypocrisy‐Falsification‐Fakery Pathway is Needed to Safeguard Science

Hype in science is commonplace, compounded by the hypocrisy of those who engage in or tolerate it while disapproving of the consequences. These are first steps along a slippery slope of hype, hypocrisy, data falsification, and dissemination of fake science, encouraged by systemic drivers in the contemporary structure of the science establishment. Collective, concerted intervention is required to discourage entry to this dangerous pathway; chemists must play an active role.


Abstract

In chemistry and other sciences, hype has become commonplace, compounded by the hypocrisy of those who tolerate or encourage it while disapproving of the consequences. This reduces the credibility and trust upon which all science depends for support. Hype and hypocrisy are but first steps down a slippery slope towards falsification of results and dissemination of fake science. Systemic drivers in the contemporary structure of the science establishment encourage exaggeration and may lure the individual into further steps along the hype‐hypocrisy‐falsification‐fakery continuum. Collective, concerted intervention is required to effectively discourage entry to this dangerous pathway and to restore and protect the probity and reputation of the science system. Chemists must play and active role in this effort.