Publications associées à How natural materials remove heavy metals from water: mechanistic insights from molecular dynamics simulations

A diversity-driven discovery of potential nanoporous materials for energy-related applications

The design and discovery of potential novel materials is critical for the advancement of climate change mitigation technologies. In this respect, metal-organic frameworks (MOFs) have received considerable attention over the last two decades. The combinatio ...

EPFL2024

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Ursula Röthlisberger, Justin Villard, Martin Peter Bircher

The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Royal Soc Chemistry2024

Data-Intensive Exploration of the Photoelectrochemical Responses of Main-Group Metal Sulfides

Nicola Colonna

Materials that efficiently promote the thermodynamically uphill water-splitting reaction under solar illumination are essential for generating carbon-free ("green") hydrogen. Mapping out the combinatorial space of potential photocatalysts for this reaction ...

Amer Chemical Soc2024

Spatial Modeling for Building Design Evaluation: from Visual Landscape Quality Assessment to Devaluation Risk Estimation

Adam Robert Swietek

Zoning reform is a crucial tool for cities to adapt to contemporary challenges. However, its implementation remains challenging. Property owners, with a vested interest in the value of their neighborhoods, are sensitive to local developments and the potent ...

EPFL2024

Solvation Free Energies from Machine Learning Molecular Dynamics

Nicola Marzari, Nicéphore Arthur François Bonnet

The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

Amer Chemical Soc2024

Exciton migration in two-dimensional materials

Excitons play an essential role in the optical response of two-dimensional materials. These are bound states showing up in the band gaps of many-body systems and are conceived as quasiparticles formed by an electron and a hole. By performing real-time simu ...

Nature Portfolio2024

Aerosol-into-liquid capture and detection of atmospheric soluble metals across the gas–liquid interface using Janus-membrane electrodes

Christian Ludwig, Jian Wang, Min Gao, Tianyu Cen

The soluble fraction of atmospheric transition metals is particularly associated with health effects such as reactive oxygen species compared to total metals. However, direct measurements of the soluble fraction are restricted to sampling and detection uni ...

2023

Lead immobilization for environmentally sustainable perovskite solar cells

Michael Graetzel, Hui Zhang, Antonio Abate

Lead halide perovskites are promising semiconducting materials for solar energy harvesting. However, the presence of heavy-metal lead ions is problematic when considering potential harmful leakage into the environment from broken cells and also from a publ ...

NATURE PORTFOLIO2023

Modelling of metal alloys in realistic conditions with machine learning

Nataliya Lopanitsyna

Computer simulations based on statistical methods have emerged as a powerful tool for studying structure-property relationships at the atomistic level. However, to provide reliable insights into materials in realistic conditions, it is essential to accurat ...

EPFL2023

Ultrahigh Electrostrictive Effect in Lead-Free Ferroelectric Ceramics Via Texture Engineering

Dragan Damjanovic, Li Jin, Yuan Sun

The electrostrictive effect, which induces strain in ferroelectric ceramics, offers distinct advantages over its piezoelectric counterpart for high-precision actuator applications, including anhysteretic behavior even at high frequencies, rapid reaction ti ...

Amer Chemical Soc2023

Modeling high-entropy transition metal alloys with alchemical compression

Michele Ceriotti, Sandip De, Nataliya Lopanitsyna, Guillaume André Jean Fraux

Alloys composed of several elements in roughly equimolar composition, often referred to as high-entropy alloys, have long been of interest for their thermodynamics and peculiar mechanical properties, and more recently for their potential application in cat ...

AMER PHYSICAL SOC2023

Numerical simulation of the fate, transport and public health risks of enteric viruses in Lake Geneva

Chaojie Li

Lakes are a fundamental feature of nature with brilliance, profoundness and complexity. Various of physical, chemical and biological changes take place three dimensionally in deep lakes, regulated by complicated boundary conditions. To understand and predi ...

EPFL2023

Oxidative Water Treatment: The Track Ahead

Urs von Gunten, Yun Ho Lee

Chemical oxidation has been applied in municipal water treatment for more than a century, initially for disinfection. In the early decades, chlorine disinfection was adopted in the fight against waterborne disease. However, the oxidative properties of chlo ...

2023

CO2 Capture and Release in Amine Solutions: To What Extent Can Molecular Simulations Help Understand the Trends?

Wanda Andreoni, Fabio Pietrucci, Changru Ma

Absorption in amine solutions is a well-established advanced technology for CO2 capture. However, the fundamental aspects of the chemical reactions occurring in solution still appear to be unclear. Our previous investigation of aqueous monoethanolamine (ME ...

2023

Synthetic Receptors with Micromolar Affinity for Chloride in Water

Kay Severin, Sylvain Alexandre Marie Sudan, Farzaneh Fadaei Tirani, Damien Wen Chen, Cesare Berton

A water-soluble coordination cage was obtained by reaction of Pd(NO3)2 with a 1,3-di(pyridin-3-yl)benzene ligand featuring a short PEG chain. The cavity of the metal-organic cage contains one nitrate anion, which is readily replaced by chloride. The appare ...

Wiley-VCH Verlag GmbH2023

Tuning the reactivity of uranium towards small molecules in multimetallic complexes

Nadir Jori

One of the main goals of organometallic chemistry in the last decades was the activation of small molecule in mild reaction conditions. Even though multiple examples of catalytic cycles able to produce fine chemicals from cheap and abundant sources using t ...

EPFL2023

Control of intermetallics in the interface in directed energy deposition of titanium on stainless steel 316L

Di Cui

Application of a single metal or alloy is often restricted by its properties from optimal combination of performance and cost. Therefore, there is a vast need of joining dissimilar metals for various applications in biomedical, aerospace, automobile and ma ...

EPFL2023

Atmospheric water harvesting in semi-arid regions by membranes: A techno-economic assessment

Kumar Varoon Agrawal, Marina Micari, Xuekui Duan

The availability of a reliable and sufficient amount of water constitutes one of the Sustainable Development Goals set by the United Nations. The provision of water is still challenging in many regions of the world, especially in arid and semi-arid regions ...

ELSEVIER2023

Development of a magnetic calcium-alginate hydrogel-sphere encapsulated with Fe-Mn-Zr ternary metal composite for heavy metal adsorption

Xinyi Huang

Heavy metal contamination has become one of the greatest global environmental problems. In this study, a magnetic calcium-alginate hydrogel-sphere encapsulated with Fe-Mn-Zr ternary-metal composite (MCHETC) was prepared through a combined co-precipitation ...

2023

Investigating the impact of the molecular charge-exchange rate on detached SOLPS-ITER simulations

Basil Duval, Holger Reimerdes, Christian Gabriel Theiler, Kevin Henricus Annemarie Verhaegh

Plasma-molecular interactions generate molecular ions which react with the plasma and contribute to detachment through molecular activated recombination (MAR), reducing the ion target flux, and molecular activated dissociation (MAD), both of which create e ...

IOP Publishing Ltd2023