Publications related to Low-Temperature Dynamics of Water Confined in Unidirectional Hydrophilic Zeolite Nanopores

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

A cut-cell method for the numerical simulation of 3D multiphase flows with strong interfacial effects

Alexandre Caboussat, Alexandre Masserey, Marco Picasso, Julien Hess

We present a numerical model for the approximation of multiphase flows with free surfaces and strong interfacial effects. The model relies on the multiphase incompressible Navier-Stokes equations, and includes surface tension effects on the interfaces betw ...

Academic Press Inc Elsevier Science2024

Diffusion of connected and autonomous vehicles concerning mode choice, policy interventions and sustainability impacts: A system dynamics modelling study

Evangelos Paschalidis

Connected and autonomous vehicles (CAV) have seen a rapid development over the past decade. However, wide diffusion of high level CAVs is still decades to come, and will depend on many technological, policy and public acceptance factors. Merging a traditio ...

ELSEVIER SCI LTD2023

Atomic scale volume and grain boundary diffusion elucidated by in situ STEM

Johann Michler, Amit Sharma, Laszlo Pethö, Xavier Maeder

Diffusion is one of the most important phenomena studied in science ranging from physics to biology and, in abstract form, even in social sciences. In the field of materials science, diffusion in crystalline solids is of particular interest as it plays a p ...

Nature Portfolio2023

Diffusion timescale conundrum in contact metamorphism: Oxygen isotope and trace element profiles in dolomite

Lukas Baumgartner, Anders Meibom, Stéphane Laurent Escrig, Florence Bégué

Successful application of diffusion chronometry is based on detailed knowledge of diffusion parameters obtained from laboratory experiments, which also need to be upscaled to be applied to natural samples. While generally applicable, several examples of di ...

PERGAMON-ELSEVIER SCIENCE LTD2023

Photodegradation of biodegradable plastics in aquatic environments: Current understanding and challenges

Florian Frédéric Vincent Breider, Vinhteang Kaing

Direct photolysis and indirect photolysis are important abiotic processes in aquatic environments through which plastics can be transformed physically and chemically. Transport of biodegradable plastics in water is influenced by vertical mixing and turbule ...

2023

Development of next-generation microfluidic systems for enhanced, faster, and cost-effective immunoassays for tissue diagnostics - Ac electrothermal flow & Acoustofluidics

Muaz Salama Abdelmonem Draz

The application of microfluidics in the field of surface-based assays and more specifically, the spatial molecular profiling of tumor tissues has gained a lot of interest, especially with the increased interest in personalized medicine and targeted therapy ...

EPFL2023

Morphology and Transport Characterization of Catalyst Layers for CO2 Reduction

Sophia Haussener, Francesca Lorenzutti

Gas diffusion electrodes (GDEs) help to reduce transport limitations in devices for electrochemical CO2 reduction. Homogenized modeling of such devices requires input of morphological characteristics and effective transport properties of the porous structu ...

2023

Scaling Description of Dynamical Heterogeneity and Avalanches of Relaxation in Glass-Forming Liquids

Ali Tahaei, Matthieu Wyart

We provide a theoretical description of dynamical heterogeneities in glass-forming liquids, based on the premise that relaxation occurs via local rearrangements coupled by elasticity. In our framework, the growth of the dynamical correlation length e and o ...

American Physical Society2023

Acetal-Stabilized Carbohydrates as Novel Platform Molecules for Renewable Polymer Production

Lorenz Perry Manker

To address the rising demand for plastics, it is essential to create new types of polymers that are both highly recyclable and emit minimal amounts of greenhouse gases. These plastics should be derived from readily available, renewable feedstocks. Such eff ...

EPFL2023

The dynamics of unsteady frictional slip pulses

Fabian Barras, Thibault Didier Roch

Self-healing slip pulses are major spatiotemporal failure modes of frictional systems, featuring a characteristic size L(t) and a propagation velocity c(p)(t) (t is time). Here, we develop a theory of slip pulses in realistic rate- and state-dependent fric ...

National Academy of Sciences2023

Numerical simulation of immiscible incompressible viscous, viscoelastic and elastic multiphase flows

Léo Aurélio Diserens

A unified numerical framework is presented for the modelling of multiphasic viscoelastic and elastic flows. The rheologies considered range from incompressible Newtonian or Oldroyd-B viscoelastic fluids to Neo-Hookean elastic solids. The model is formulate ...

EPFL2023

Nonparametric estimation for SDE with sparsely sampled paths: An FDA perspective

Victor Panaretos, Neda Mohammadi Jouzdani

We consider the problem of nonparametric estimation of the drift and diffusion coefficients of a Stochastic Differential Equation (SDE), based on n independent replicates {Xi(t) : t is an element of [0 , 1]}13 d B(t), where alpha is an element of {0 , 1} a ...

Elsevier2024

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

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

Anomalous Dissipation and Lack of Selection in the Obukhov-Corrsin Theory of Scalar Turbulence

Maria Colombo, Massimo Sorella

The Obukhov-Corrsin theory of scalar turbulence [21, 54] advances quantitative predictions on passive-scalar advection in a turbulent regime and can be regarded as the analogue for passive scalars of Kolmogorov's K41 theory of fully developed turbulence [4 ...

Springernature2023

Higher-order organization of multivariate time series

Enrico Amico, Andrea Santoro

Time series analysis has proven to be a powerful method to characterize several phenomena in biology, neuroscience and economics, and to understand some of their underlying dynamical features. Several methods have been proposed for the analysis of multivar ...

NATURE PORTFOLIO2023

Simulating Microswimmers Under Confinement With Dissipative Particle (Hydro) Dynamics

Ignacio Pagonabarraga Mora

In this work we study microwimmers, whether colloids or polymers, embedded in bulk or in confinement. We explicitly consider hydrodynamic interactions and simulate the swimmers via an implementation inspired by the squirmer model. Concerning the surroundin ...

FRONTIERS MEDIA SA2022

Analysis and modelling of momentum transport based on NBI modulation experiments at ASDEX Upgrade

Basil Duval, Emiliano Fable, Giovanni Tardini

The prediction of plasma rotation is of high interest for fusion research due to the effects of the rotation upon magnetohydrodynamic (MHD) instabilities, impurities, and turbulent transport in general. In this work, an analysis method was studied and vali ...

2022

Temperature- and pressure-dependence of the hydrogen bond network in plastic ice VII

Livia Eleonora Bove Kado, Umbertoluca Ranieri, Maria Rescigno

We model, via classical molecular dynamics simulations, the plastic phase of ice VII across a wide range of the phase diagram of interest for planetary investigations. Although structural and dynamical properties of plastic ice VII are mostly independent o ...

AIP Publishing2022