Water adsorption on a sodium smectite clay surface: an ab initio study

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Computational Studies for the Design of Metalloenzyme Mimics

At present, there is no general standard automated method for engineering metalloenzymes, industrially-relevant systems able to catalyze environmentally friendly reactions. One of the most studied natural metalloenzymes is the second isoform of human carbo ...

EPFL2023

Sunshine and a pinch of tropical soils: A natural, low-cost photo-Fenton variation for safer water, assisted by H2O2 or percabonate

César Pulgarin, Michaël Bensimon, Stefanos Giannakis, Thomas Guillaume, Jérémie Decker

Clean water is essential for human survival, but access to safe drinking water remains a challenge in resource -limited regions. Herein, we explored a low-cost but effective solution for water potabilization using natural iron sources from soils along with ...

ELSEVIER2023

Probing proton diffusion as a guide to environmental stability in powder-engineered FAPbI3 and CsFAPbI3 perovskites

Mohammad Khaja Nazeeruddin, Jianxing Xia

Formamidinium lead iodide-based solar cells show promising device reliability. The grain imperfection can be further suppressed by developing powder methodology. The water uptake capability is critical for the stability of a-formamidinium lead triiodide (F ...

ELSEVIER2023

Atomic-Level and Surface Structure of Calcium Silicate Hydrate Nanofoils

Karen Scrivener, Paul Bowen, Aslam Kunhi Mohamed, Ziga Casar

Deciphering the calcium silicate hydrate (C-S-H) surface is crucial for unraveling the mechanisms of cement hydration and property development. Experimental observations of C-S-H in cement systems suggest a surface termination which is fundamentally differ ...

AMER CHEMICAL SOC2023

Molecular dynamics simulations of the evaporation of hydrated ions from aqueous solution

Philip Robin Loche

Although important for atmospheric processes and gas-phase catalysis, very little is known about the hydration state of ions in the vapor phase. Here we study the evaporation energetics and kinetics of a chloride ion from liquid water by molecular dynamics ...

NATURE PORTFOLIO2022

Water Structure at the Hydrophobic Nanodroplet Surface Revealedby Vibrational Sum Frequency Scattering Using Isotopic Dilution br

Sylvie Roke, Saranya Pullanchery Sankara Narayanan, Sergey Kulik

The water structure at the hydrophobic/waterinterface is key toward understanding hydrophobicity at themolecular level. Herein, we characterize the hydrogen-bondingnetwork of interfacial water next to sub-micron-sized hydrophobicoil droplets dispersed in w ...

AMER CHEMICAL SOC2022

Effects of surface wettability on (001)-WO3 and (100)-WSe2: A spin-polarized DFT-MD study

Kevin Sivula, Rangsiman Ketkaew

An extensive understanding of WO3 and WSe2 bulk crystalline structures and explicit solvent effects on (001)-WO3 and (100)-WSe2 facets are essential for design of efficient (photo) electrocatalysts. The atomistic level understanding of both WO(3 )and WSe2 ...

ELSEVIER2022

Paper of RILEM TC 282-CCL: mineralogical characterization methods for clay resources intended for use as supplementary cementitious material

Franco Alberto Zunino Sommariva, Ruben Anton Snellings, Alastair Thomas Matthew Marsh, Adrian Alujas Diaz

To respond to the rapid introduction and development of calcined clays as supplementary cementitious material (SCM), the toolbox of characterization methods for cementitious materials requires extension to raw clay characterization. Borrowing concepts and ...

SPRINGER2022

Electrokinetic, electrochemical, and electrostatic surface potentials of the pristine water liquid-vapor interface

Philip Robin Loche

Although conceptually simple, the air-water interface displays rich behavior and is subject to intense experimental and theoretical investigations. Different definitions of the electrostatic surface potential as well as different calculation methods, each ...

AIP Publishing2022

Properties and occurrence of clay resources for use as supplementary cementitious materials: a paper of RILEM TC 282-CCL

Franco Alberto Zunino Sommariva, Ruben Anton Snellings, Alastair Thomas Matthew Marsh, Adrian Alujas Diaz

The use of clays as resource of supplementary cementitious materials (SCMs) for a new generation of low-carbon cements and concretes is currently the subject of intense research efforts. To this purpose, a large number of clay resources have been explored, ...

SPRINGER2022

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