Publications associées à Coefficient de diffusion

Predicting Ion Diffusion from the Shape of Potential Energy Landscapes

Berend Smit, Senja Dominique Barthel, Amber Kashan Mace

We present an efficient method to compute diffusion coefficients of multiparticle systems with strong interactions directly from the geometry and topology of the potential energy field of the migrating particles. The approach is tested on Li-ion diffusion ...

Amer Chemical Soc2023

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

Brokering between tenants for an international materials acceleration platform

Giovanni Pizzi, Ivano Eligio Castelli, Francisco Fernando Ramirez

The efficient utilization of resources in accelerated materials science necessitates flexible, reconfigurable software-defined research workflows. We demonstrate a brokering approach to modular and asynchronous research orchestration to integrate multiple ...

CELL PRESS2023

Experimental and numerical investigations of electron transport enhancement by electron-cyclotron plasma-wave interaction in tokamaks

Stefano Coda, Laurent Villard, Laurie Porte, Joan Decker, Giovanni Di Giannatale, Aylwin Iantchenko, Jean Arthur Cazabonne

Energy transfer from electron-cyclotron (EC) waves to the plasma is being routinely used in tokamaks to heat and drive current through the electron channel. Technical applications such as magnetohydrodynamic mode mitigation require power deposition with a ...

IOP Publishing Ltd2023

Transport across thin membranes: Effective solute flux jump

François Gallaire, Pier Giuseppe Ledda, Giuseppe Antonio Zampogna

A model to describe the transport across membranes of chemical species dissolved in an incompressible flow is developed via homogenization. The asymptotic matching between the microscopic and macroscopic solute concentration fields leads to a solute flux j ...

AIP Publishing2022

Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations

Federico Grasselli

Despite governing heat management in any realistic device, the microscopic mechanisms of heat transport in all-solid-state electrolytes are poorly known: existing calculations, all based on simplistic semi-empirical models, are unreliable for superionic co ...

NATURE PORTFOLIO2022

Estimating the non-dimensional energy of vortex rings by modelling their roll-up

Karen Ann J Mulleners, Guillaume de Guyon-Crozier

The non-dimensional energy of starting vortex rings typically converges to values around 0.33 when they are created by a piston-cylinder or a bluff body translating at a constant speed. To explore the limits of the universality of this value and to analyse ...

Cambridge University Press2022

New Approach to Synthesis of Tetralin via Naphthalene Hydrogenation in Supercritical Conditions Using Polymer-Stabilized Pt Nanoparticles

Lioubov Kiwi

Supercritical (SC) fluid technologies are well-established methods in modern green chemical synthesis. Using SC fluids as solvents instead of traditional liquids gives benefits of higher diffusivity and lower viscosity, which allows mass transfer intensifi ...

2020

Compact Model for Continuous Microfluidic Mixer

Jean-Michel Sallese, Christophe Lallement

While the development of lab-on-chip is increasing, the lack of dedicated computer-aided design tools appears as a bottleneck preventing the emergence of large-scale industrial applications. One of the answer relied on 50 years of CAD experience in microel ...

IEEE2020

Dissolution-reprecipitation reaction of dolomite: investigation of self- and tracer-diffusion using SIMS mini-spot and NanoSIMS profiles

Anders Meibom, Stéphane Laurent Escrig, Lukas Baumgartner

Recrystallization of minerals due to fluid infiltration modifies their original chemical and isotopic signature. Such processes are sought after as they give access to timescales of geologic processes, which are commonly quantified using diffusion chronome ...

2019

Self-consistent pedestal prediction for JET-ILW in preparation of the DT campaign

Olivier Sauter, Ambrogio Fasoli, Yiming Li, Basil Duval, Jonathan Graves, Duccio Testa, Patrick Blanchard, Federico Alberto Alfredo Felici, Cristian Sommariva, Alessandro Pau, Antoine Pierre Emmanuel Alexis Merle, Henri Weisen, Federico Nespoli, Hamish William Patten, Haomin Sun, Samuel Lanthaler, Michele Marin, Anna Teplukhina, Richard Pitts, Eduardo José Lascas Neto, Yann Camenen, Paulo Giovane Paschoali Pereira Puglia, Jan Horacek, Javier García Hernández, Marco Wischmeier, Nicola Vianello, Mikhail Maslov, Yao Zhou, Davide Galassi, Antonio José Pereira de Figueiredo, Emiliano Fable, Francesca Maria Poli, Daniele Brunetti, Alberto Mariani, Kenji Tanaka, Bernhard Sieglin, Otto Asunta, Gergely Papp, Leonardo Pigatto

The self-consistent core-pedestal prediction model of a combination of EPED1 type pedestal prediction and a simple stiff core transport model is able to predict Type I ELMy (edge localized mode) pedestals of a large JET-ILW (ITER-like wall) database at the ...

2019

Radial variation of heat transport in L-mode JET discharges

Olivier Sauter, Ambrogio Fasoli, Basil Duval, Stefano Coda, Martinus Gijs, Jonathan Graves, Yves Martin, Duccio Testa, Patrick Blanchard, Bruno Emanuel Ferreira De Sousa Correia, Alessandro Pau, Pierre-Thomas Paul Brun, Cristian Sommariva, Henri Weisen, Richard Pitts, Sun Hee Kim, Yann Camenen, Jan Horacek, Javier García Hernández, Marco Wischmeier, Mikhail Maslov, Nicola Vianello, Miguel Fernández Ruiz, Federico Nespoli, Antonio José Pereira de Figueiredo, Liang Yao, Yao Zhou, David Pfefferlé, Dalziel Joseph Wilson, Robin Humphry-Baker, Davide Galassi, José Pedro Rebelo Ferreira Marques, Ana Francisca Leal Silva Soares, Jonathan Marc Philippe Faustin, Daniel Scott Alessi, Arnout Lodewijk M Beckers, Julio Rodriguez, Hamish William Patten, Jonnathan Cesar Hidalgo Acosta, Samuel Lanthaler, , , , , , , ,

Combined Nuclear Magnetic Resonance and Molecular Dynamics Study of Methane Adsorption in M-2(dobdc) Metal-Organic Frameworks

Berend Smit, Efrem Daniel Braun, Rocio Mercado, Amber Kashan Mace

We examine the diffusion of methane in the metal organic frameworks M-2(dobdc) (M = Mg, Ni, Zn; dobdc(4-) = 2,5-diwddo-1,4-benzenedicarboxylate) as a function of methane loading through a combination of nuclear magnetic resonance and molecular dynamics sim ...

2019

Automated Multiscale Approach To Predict Self-Diffusion from a Potential Energy Field

Berend Smit, Senja Dominique Barthel, Amber Kashan Mace

For large-scale screening studies there is a need to estimate the diffusion of gas molecules in nanoporous materials more efficiently than (brute force) molecular dynamics. In particular for systems with low diffusion coefficients molecular dynamics can be ...

2019

Hydrodynamics of a periodically wind‑forced small and narrow stratified basin: a large‑eddy simulation experiment

Alfred Johny Wüest, Damien Bouffard, Hugo Nicolás Ulloa Sánchez, Oscar Rodrigo Sepúlveda Steiner, Serban George Constantinescu, Kyoung Sik Chang

We report novel results of a numerical experiment designed for examining the basin-scale hydrodynamics that control the mass, momentum, and energy distribution in a daily wind-forced, small thermally-stratified basin. For this purpose, the 3-D Boussinesq e ...

2018

Combining Fourier Analysis And Machine Learning To Estimate The Shallow-Ground Thermal Diffusivity In Switzerland

Jean-Louis Scartezzini, Dan Assouline, Nahid Mohajeri Pour Rayeni

We propose a methodology combining physical modelling and machine learning (ML) to estimate the apparent ground thermal diffusivity at the scale of a country. Based on ground temperature time series at different depths, we estimate the diffusivity at 49 Sw ...

IEEE2018

Intra- and extra-axonal axial diffusivities in the white matter: Which one is faster?

Ileana Ozana Jelescu, Nicolas Kunz

A two-compartment model of diffusion in white matter, which accounts for intra- and extra-axonal spaces, is associated with two plausible mathematical scenarios: either the intra-axonal axial diffusivity Da,‖ is higher than the extra-axonal De,‖ (Branch 1) ...

2018

Slow CH3NH3+ Diffusion in CH3NH3PbI3 under Light Measured by Solid-State NMR and Tracer Diffusion

Michael Graetzel, Joachim Maier, Alessandro Senocrate

We investigate methylammonium (MA) transport in MA lead iodide under illumination and show this, as in the dark, to be measurable but negligible when compared with the major carriers. H-1 and C-13 nuclear magnetic resonance (NMR) spectra show constant line ...

AMER CHEMICAL SOC2018

Analytical transport network theory to guide the design of 3-D microstructural networks in energy materials: Part 1. Flow without reactions

Arata Nakajo

We present a fully analytical, heuristic model the "Analytical Transport Network Model" for steady-state, diffusive, potential flow through a 3-D network. Employing a combination of graph theory, linear algebra, and geometry, the model explicitly relates a ...

Elsevier Science Bv2017

Diffusion-weighted MRS of acetate in the rat brain

Rolf Gruetter, Bernard Lanz, Hikari Ananda Infinity Yoshihara, Nicolas Kunz, Masoumeh Dehghani Moghadam

Acetate has been proposed as an astrocyte-specific energy substrate for metabolic studies in the brain. The determination of the relative contribution of the intracellular and extracellular compartments to the acetate signal using diffusion-weighted magnet ...

Wiley-Blackwell2017