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

Chattez avec Graph Search

Posez n’importe quelle question sur les cours, conférences, exercices, recherches, actualités, etc. de l’EPFL ou essayez les exemples de questions ci-dessous.

AVERTISSEMENT : Le chatbot Graph n'est pas programmé pour fournir des réponses explicites ou catégoriques à vos questions. Il transforme plutôt vos questions en demandes API qui sont distribuées aux différents services informatiques officiellement administrés par l'EPFL. Son but est uniquement de collecter et de recommander des références pertinentes à des contenus que vous pouvez explorer pour vous aider à répondre à vos questions.

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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, ...

Valorisation of locally available clays for producing blended cements is crucial for a widespread adoption of sustainable binders incorporating these materials. In some places, clays can be intermixed with small amounts of iron sulfides, which could eventu ...

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

Chattez avec Graph Search

Engineering Spin Interaction Channels of FePc on Au(111)

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

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

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

Gas/Surface reactions probed by reflection absorption infrared spectroscopy

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

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

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

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

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

Computational Studies for the Design of Metalloenzyme Mimics

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

Atomic-Level and Surface Structure of Calcium Silicate Hydrate Nanofoils

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

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

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

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

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

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

Oxidation of pyrite (FeS2) and troilite (FeS) impurities in kaolinitic clays after calcination