Publication

Supercritical water anomalies in the vicinity of the Widom line

Publications associées (29)

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

Confinement-Controlled Crystallization of Guanine

Esther Amstad, Chuen-Ru Li

Guanine crystals are frequently encountered in nature in the beta-polymorph to create structural colors, to enhance the vision of creatures, and for camouflage. Unfortunately, it is challenging to control the crystallization of guanine in aqueous condition ...

Amer Chemical Soc2024

The molecular scale mechanism of deposition ice nucleation on silver iodide

Mária Lbadaoui-Darvas, Athanasios Nenes, André Welti

Heterogeneous ice nucleation is a ubiquitous process in the natural and built environment. Deposition ice nucleation, i.e. heterogeneous ice nucleation that - according to the traditional view - occurs in a subsaturated water vapor environment and in the a ...

Royal Soc Chemistry2024

Roughness Evolution Induced by Third-Body Wear

Jean-François Molinari, Tobias Brink, Antonio Joaquin Garcia Suarez

Surface roughness is a key factor when it comes to friction and wear, as well as to other physical properties. These phenomena are controlled by mechanisms acting at small scales, in which the topography of apparently flat surfaces is revealed. Roughness i ...

2024

Biobased Composites from Eugenol- and Coumarin-Derived Methacrylic Latex and Hemp Nanocellulose: Cross-Linking via [2+2] Photocycloaddition and Barrier Properties

Yves Leterrier, Sara Dalle Vacche

A novel-biobased latex was synthesized by redox-initiated emulsion copolymerization of ethoxy dihydroeugenyl methacrylate with 5 wt % of a photosensitive methacrylate containing a coumarin group. A stable copolymer latex having 16 wt % solids content and a ...

Amer Chemical Soc2024

From roots to canopy: Unraveling the influence of species diversity on tree water relations under warmer and drier climates

Eugénie Isabelle Mas

The worsening of drought events with rising air temperature alters tree water relations causing severe hydraulic impairments and widespread forest mortality. Mixing tree species with contrasting hydraulic traits could reduce forest vulnerability to extreme ...

EPFL2024

Modeling, design and economics of PEC devices

Alexandre Dominique M. Cattry

Photo-electrochemical (PEC) devices allow for converting solar energy into chemical energy and for the production of energetically dense solar fuels. Light absorption, charge separation and transport, electrochemical reactions, and ionic transport are requ ...

EPFL2024

Oxidative Defect Detection Within Free and Packed DNA Systems: A Quantum Mechanical/Molecular Mechanics (QM/ MM) Approach

Ursula Röthlisberger

Base excision repair enzymes (BERs) detect and repair oxidative DNA damage with efficacy despite the small size of the defects and their often only minor structural impact. A charge transfer (CT) model for rapid scanning of DNA stretches has been evoked to ...

Swiss Chemical Soc2024

From Surfactants to 3D Printing: How Ion-Chelator Pair Interactions Affect the Mechanical Properties of Bioinspired Materials

Gaia De Angelis

The remarkable adaptability observed in marine ecosystems has often inspired researchers when developing new soft materials. The research undertaken in this thesis explores how ion chelator pair interactions influence the mechanical properties of bioinspir ...

EPFL2024

Efficient and insightful descriptors for representing molecular and material space

Alexander Jan Goscinski

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

EPFL2024

Thermal transport of glasses via machine learning driven simulations

Federico Grasselli

Accessing the thermal transport properties of glasses is a major issue for the design of production strategies of glass industry, as well as for the plethora of applications and devices where glasses are employed. From the computational standpoint, the che ...

Frontiers Media Sa2024

Soil warming alters tree water use and canopy stomatal conductance in a mixed subtropical forest

Charlotte Grossiord, Christoph Bachofen

As air temperature and vapor pressure deficit (VPD) increase continuously, forests are losing more water through evapotranspiration, with large consequences for local and global hydrological cycles. In regions with high vegetation cover, soil warming can b ...

Elsevier2024

On the influence of flow-front orientation on stringer stiffened composite panels in water impacts

Véronique Michaud

Water impacts form the critical load case for high-performance carbon fibre reinforced polymer (CFRP) racing craft. Such events produce a peaked, non-uniform pressure distribution that travels along a hull panel as it is immersed. Current design standards ...

2024

Seebeck Coefficient of Ionic Conductors from Bayesian Regression Analysis

We propose a novel approach to evaluating the ionic Seebeck coefficient in electrolytes from relatively short equilibrium molecular dynamics simulations, based on the Green-Kubo theory of linear response and Bayesian regression analysis. By exploiting the ...

Amer Chemical Soc2024

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Ksenia Briling

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

Design and assessment of an evaporating water-cooled methanation reactor for a SOE-based power-to-methane system

Philippe Aubin

The transition towards clean renewable energy sources, where wind and solar are prone to variation, requires adequate energy storage. Power-to-methane (PtM) systems can be part of the solution. Specifically, solid-oxide-electrolyser (SOE) based PtM systems ...

EPFL2024

Continuous Supercritical Water Impregnation Method for the Preparation of Metal Oxide on Activated Carbon Composite Materials

Christian Ludwig

Metal oxide (MexOy) nanomaterials are used as catalysts and/or sorbents in processes taking place in supercritical water (scH2O), which is the “green” solvent needed to obtain energy-relevant products. Their properties are significantly influenced by the s ...

2024

Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

Fabio Pietrucci, Sara Bonella, David Daniel Girardier

Rare events include many of the most interesting transformation processes in condensed matter, from phase transitions to biomolecular conformational changes to chemical reactions. Access to the corresponding mechanisms, free-energy landscapes and kinetic r ...

Aip Publishing2023

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

Estimating pollution spread in water networks as a Schrödinger bridge problem with partial information

Isabel Haasler

Incidents where water networks are contaminated with microorganisms or pollutants can result in a large number of infected or ill persons, and it is therefore important to quickly detect, localize and estimate the spread and source of the contamination. In ...

Elsevier2023