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

Publications associées (40)

Engineering Spin Interaction Channels of FePc on Au(111)

We demonstrate the reversible control of interactions between a local molecular spin, hosted within an iron phthalocyanine (FePc) molecule, and the conduction electrons of a supporting Au(111) surface. Using the tip of a scanning tunneling microscope, we d ...

American Chemical Society (ACS)2025

Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate

Nicola Marzari, Michele Kotiuga

American Physical Society (APS)2025

Classical density functional theory as a fast and accurate method for adsorption property prediction of porous materials

Elias Moubarak

Physical adsorption is crucial in many industrial processes, prompting researchers to develop new materials for energy-efficient processes. Porous adsorbents are particularly promising due to their design flexibility, and computational screening has accele ...

2025

Suitability of Excavated London Clay from Tunnelling Operations as a Supplementary Cementitious Material and Expanded Clay Aggregate

Karen Scrivener, Franco Alberto Zunino Sommariva

London Clay is a marine geological formation that is relatively abundant in the London Basin area in the United Kingdom. It primarily originates from reworked Jurassic shale, greensand and chalk and lateritic Eocene soils with a mineralogy consisting of ka ...

2025

Precious Metals recovery using novel metal-organic framework (MOF)

Jocelyn Richard Roth

Gold plays a dominant role in our modern society. Initially used in coinage and jewelry, it has become an essential metal for the electronics industries. Today, more gold is consumed than mined from virgin ores. Therefore, gold recycling methods have becom ...

EPFL2025

Gas/Surface reactions probed by reflection absorption infrared spectroscopy

Harmina Vejayan

In my thesis, I present an investigation of the dissociation reactions of gas phase molecules on single crystal metal surfaces studied by a molecular beam in combination with Reflection Absorption Infrared Spectroscopy (RAIRS). Two gas/surface systems were ...

EPFL2023

Influence of Low- to Medium-Kaolinite Clay on the Durability of Limestone Calcined Clay Cement (LC3) Concrete

Karen Scrivener

The kaolinite content is principally responsible for the durability performance of Limestone Calcined Clay Cement (LC3), which calls into question its global applicability. The clay supply has a significant impact on the LC3 system's reduced carbon footpri ...

MDPI2023

Bridging Native and Intrinsic Structures of Microhydrated Biomolecules by Cold Ion Spectroscopy

Andrei Zviagin

Solving native structures of such large molecules, like biomolecules, is often challenging, particularly due to the potentially infinite number of non-covalent interactions with water. In this thesis, we report the use of cold ion gas-phase action spectros ...

EPFL2023

Revealing the Structure of Tryptophan in Microhydrated Complexes by Cold Ion Spectroscopy

Oleg Boyarkine, Natalia Nagornova, Manuel Dömer, Andrei Zviagin, Ruslan Yamaletdinov

The geometry of biomolecules isolated in the gas phaseusuallydiffers substantially from their native structures in aqueous solution,which are the only ones truly relevant to life science. To connectthe high resolution of cold ion spectroscopy that can be a ...

2023

Liposomes and Lipid Droplets Display a Reversal of Charge-Induced Hydration Asymmetry

Sylvie Roke, Nathan Dupertuis, Saranya Pullanchery Sankara Narayanan

The unique properties of water are critical for life. Water molecules have been reported to hydrate cations and anions asymmetrically in bulk water, being a key element in the balance of biochemical interactions. We show here that this behavior extends to ...

Amer Chemical Soc2023

Unsupervised Electrofacies Clustering Based on Parameterization of Petrophysical Properties: A Dynamic Programming Approach

François Fleuret

Electrofacies using well logs play a vital role in reservoir characterization. Often, they are sorted into clusters according to the self-similarity of input logs and do not capture the known underlying physical process. In this paper, we propose an unsupe ...

SOC PETROPHYSICISTS & WELL LOG ANALYSTS-SPWLA2023

Computational Studies for the Design of Metalloenzyme Mimics

Guido Frisari

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

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, Ziga Casar, Aslam Kunhi Mohamed

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

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

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