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

Confinement-Controlled Crystallization of Guanine

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

Orbital-Resolved DFT plus U for Molecules and Solids

Nicola Marzari, Iurii Timrov, Eric Macke

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

Amer Chemical Soc2024

Stochastic pairwise preference convergence in Bayesian agents

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Beliefs inform the behaviour of forward-thinking agents in complex environments. Recently, sequential Bayesian inference has emerged as a mechanism to study belief formation among agents adapting to dynamical conditions. However, we lack critical theory to ...

2024

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

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

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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

Probing structural and dynamic properties of MAPbCl3 hybrid perovskite using Mn2+ EPR

Michael Allan Hope, Yuxuan Zhang

Hybrid methylammonium (MA) lead halide perovskites have emerged as materials exhibiting excellent photovoltaic performance related to their rich structural and dynamic properties. Here, we use multifrequency (X-, Q-, and W-band) electron paramagnetic reson ...

Royal Soc Chemistry2024

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

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

A global framework for data-informed bridge examination

Eugen Brühwiler, Philippe Schiltz, Numa Joy Bertola

Examining the performance of an existing bridge requires information on several aspects, such as design choices, material properties, and ongoing degradation processes. It often happens that some critical information is not available. The traditional appro ...

2024

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

Large-cage occupation and quantum dynamics of hydrogen molecules in sII clathrate hydrates

Richard Gaal, Livia Eleonora Bove Kado, Umbertoluca Ranieri

Hydrogen clathrate hydrates are ice-like crystalline substances in which hydrogen molecules are trapped inside polyhedral cages formed by the water molecules. Small cages can host only a single H-2 molecule, while each large cage can be occupied by up to f ...

Aip Publishing2024

Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states

Alfredo Pasquarello, Stefano Falletta

Through the use of the piecewise-linearity condition of the total energy, we correct the self-interaction for the study of polarons by constructing nonempirical functionals at the semilocal level of theory. We consider two functionals, the gamma DFT and mu ...

Aip Publishing2024

Short-term behavior of glass fiber-polymer composite bending-active elastica beam under service load application

Thomas Keller, Landolf-Giosef-Anastasios Rhode-Barbarigos, Tara Habibi

Bending-active elastica beam is a structural configuration that is based on the elastic deformation of an initially straight beam. This deformation occurs when horizontal displacements are applied to a sliding support, causing the beam to bend into an arch ...

2024

Influence of model uncertainty and long term deformations in action effects calculation in reinforced concrete structures

Xhemsi Malja

Most codes of practice adopt a semi probabilistic design approach for the dimensioning and assessment of structures. Accordingly, structural safety is ensured by performing limit state verifications using design values determined with adequately calibrated ...

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

Methods to assess the carbon footprint of structures involving UHPFRC elements

Eugen Brühwiler, Numa Joy Bertola, Antonina Hochuli

The development of Ultra-High Performance Fibre-Reinforced Cementitious Composite (UHPFRC) has enabled the design of lightweight constructions. Although the greenhouse gas emissions of UHPFRC per volume are higher than that of conventional concr ...

Kassel University Press2024

Searching for the Thinnest Metallic Wire

Nicola Marzari, Davide Campi

One-dimensional materials have gained much attention in the last decades: from carbon nanotubes to ultrathin nanowires to few-atom atomic chains, these can all display unique electronic properties and great potential for next-generation applications. Exfol ...

Amer Chemical Soc2024

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

Quantifying the Unknown: Data-Driven Approaches and Applications in Energy Systems

Paul Scharnhorst

In light of the challenges posed by climate change and the goals of the Paris Agreement, electricity generation is shifting to a more renewable and decentralized pattern, while the operation of systems like buildings is increasingly electrified. This calls ...

EPFL2024

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

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

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