Publications related to Calculation in kind

Computation of sensitivity coefficients in fixed source simulations with SERPENT2

Within the scope of the implementation of a nuclear data pipeline aiming at producing the best possible evaluated nuclear data files, a major point is the production of relevant sensitivity coefficients when including integral benchmark information. Thanks ...

Elsevier Science Sa2024

Accelerated Workflow for Antiperovskite-based Solid State Electrolytes

Andrea Fedrigucci, Ivano Eligio Castelli

We developed and implemented a multi-target multi-fidelity workflow to explore the chemical space of antiperovskite materials with general formula X(3)BA (X=Li, Na, Mg) and Pm-3m space group, searching for stable high-performance solid state electrolytes f ...

WILEY-V C H VERLAG GMBH2023

Multi-physics modeling of VVERs with high fidelity high-resolution codes

Marianna Papadionysiou

The calculations performed for the design and operation of a Nuclear Power Plant (NPP) are a key factor for their safety analyses. The standard for the computational analysis of NPPs is the so called conventional approach, which relies on coarse mesh diffu ...

EPFL2022

A Calculation Method for Interconnected Timber Elements Using Wood-Wood Connections

Yves Weinand, Julien Gamerro, Jean-François Bocquet

Wood-wood connections, widely used in the past, have been progressively replaced by steel fasteners in timber constructions. Currently, they can be manufactured and implemented more efficiently thanks to digital fabrication techniques. In addition, with th ...

2020

Materials Cloud, a platform for open computational science

Berend Smit, Nicola Marzari, Giovanni Pizzi, Martin Uhrin, Fernando Gargiulo, Aliaksandr Yakutovich, Christoph Leopold Talirz, Sebastiaan Philippe Huber, Snehal Pramod Kumbhar, Casper Welzel Andersen, Spyros Zoupanos, Elsa Passaro, Daniele Passerone

Materials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling. It hosts (1) archival and dissemination services for raw and curated data, together with their ...

2020

Effects of 3D Ideal MHD Equilibrium Geometry on Neoclassical Properties in Tokamaks: Exploring Bootstrap Current and Impurity Accumulation

Madhusudan Raghunathan

This thesis concentrates on investigating the presence of 3D ideal MHD instabilities, particularly a saturated 1/1 ideal internal kink, on neoclassical phenomena such as the bootstrap current and heavy impurity transport. The MHD equilibria are generated u ...

EPFL2018

Cavity ring-down spectroscopy to measure negative ion density in a helicon plasma source for fusion neutral beams

Ivo Furno, Alan Howling, Philippe Frédérique Bruno Guittienne, Yanis Andrebe, Rémy Jacquier, Riccardo Agnello, Gennady Plyushchev

Cavity Ring Down Spectroscopy (CRDS) is used to measure the D- absolute density produced in the helicon plasma reactor RAID (Resonant Antenna Ion Device) at the Swiss Plasma Center. The birdcage geometry of the helicon antenna produces a homogeneous, high- ...

2018

Cooperativity in Spin Crossover Systems. An Atomistic Perspective on the Devil's Staircase

Sergio Vela Llausi

Cooperativity is key in defining the shape (i.e., gradual, abrupt, or hysteretic) of thermally driven spin transitions in magnetic switches. Despite its importance, there is very little information on its atomistic origin, which hinders the rational design ...

AMER CHEMICAL SOC2018

Fully self-consistent calculations of momentum distributions of annihilating electron-positron pairs in SiC

Julia Anna Wiktor

We performed calculations of momentum distributions of annihilating electron-positron pairs in various fully relaxed vacancy defects in SiC. We used self-consistent two-component density functional theory schemes to find the electronic and positronic densi ...

Amer Physical Soc2016

A method for aggregating external operating conditions in multi-generation system optimization models

Adriano Viana Ensinas, Christoffer Lythcke-Jørgensen

This paper presents a novel, simple method for reducing external operating condition datasets to be used in multi-generation system optimization models. The method, called the Characteristic Operating Pattern (CHOP) method, is a visually-based aggregation ...

2016

Single-FPGA 3D Ultrasound Beamformer

Jean-Philippe Thiran, Giovanni De Micheli, Federico Angiolini, Marcel Arditi, Aya Mohamed Naguib Ahmed Ibrahim, Ahmet Caner Yüzügüler

In medical diagnosis, ultrasound (US) imaging is one of the most common, safe, and powerful techniques. Volumetric (3D) US imaging, an emerging technique, is even more attractive than standard 2D imaging, as it allows for imaging without the local presence ...

Ieee2016

Simple predictive electron transport models applied to sawtoothing plasmas

Olivier Sauter, Timothy Goodman, Antoine Pierre Emmanuel Alexis Merle, Doohyun Kim

In this work, we introduce two simple transport models to evaluate the time evolution of electron temperature and density profiles during sawtooth cycles (i.e. over a sawtooth period time-scale). Since the aim of these simulations is to estimate reliable p ...

Plasma Physics and Controled Fusion2016

Measurement of the branching fraction of B+ -> tau(+)nu(tau) decays with the semileptonic tagging method

Olivier Schneider, Mingkui Wang, Chao Wang, Tagir Aushev, Sun Hee Kim, Tara Nanut, Jun Yong Kim, Ji Hyun Kim, Donghyun Kim, Dipanwita Dutta

We report a measurement of the branching fraction of B+ -> tau(+) nu(tau) decays using a data sample of 772 x 10(6) B (B) over bar pairs, collected at the Upsilon(4S) resonance with the Belle detector at the KEKB asymmetric-energy e(+)e(-) collider. We rec ...

American Physical Society2015

Picosecond solvation dynamics of alkali cations in superfluid 4He nanodroplets

Marcel Drabbels, Alberto Hernando de Castro

The dynamics following the photoionization of neutral Rb and Cs atoms residing in a dimple at the surface of a superfluid 4He1000 nanodroplet has been investigated within time-dependent density functional theory, complementing a previous study on Ba. The c ...

American Physical Society2014

M-Plane GaN/InAlN Multiple Quantum Wells in Core-Shell Wire Structure for UV Emission

Nicolas Grandjean, Jean-François Carlin, Raphaël Butté, Georg Rossbach

We report on the epitaxial growth of high-quality core-shell nonpolar m-plane GaN/InAlN multiple quantum wells (MQWs) on the sidewall facets of c-oriented hexagonal GaN wires. Pseudomorphic growth without generation of threading dislocations has been estab ...

Amer Chemical Soc2014

Base-Catalyzed Intramolecular Hydroamination of Cyclohexa-2,5-dienes: Insights into the Mechanism through DFT Calculations and Application to the Total Synthesis of epi-Elwesine

Kurt Schenk

The base-catalyzed intramolecular hydroamination of 1-ethylaminocyclohexa-2,5-dienes is described. The transformation proceeds through isomerization of the cyclohexa-1,4-dienyl fragment into the corresponding conjugated 1,3-diene prior to the hydroaminatio ...

Wiley-V C H Verlag Gmbh2014

How Accurately Can We Predict the Melting Points of Drug-like Compounds?

Luc Patiny

This article contributes a highly accurate model for predicting the melting points (MPs) of medicinal chemistry compounds. The model was developed using the largest published data set, comprising more than 47k compounds. The distributions of MPs in drug-li ...

American Chemical Society2014

Band-edge positions in GW: Effects of starting point and self-consistency

Alfredo Pasquarello, Wei Chen

We study the effect of starting point and self-consistency within GW on the band-edge positions of semiconductors and insulators. Compared to calculations based on a semilocal starting point, the use of a hybrid-functional starting point shows a larger qua ...

2014

Indirect measurement of poloidal rotation using inboard–outboard asymmetry of toroidal rotation and comparison with neoclassical predictions

Olivier Sauter, Basil Duval, Alexander Karpushov, Yanis Andrebe, Yann Camenen, Alessandro Bortolon, Lucia Isabel Federspiel

An alternative experimental spectroscopic measurement of poloidal plasma rotation in toroidally confined plasmas is proven effective in the TCV tokamak. Charge exchange recombination measurements of the toroidal rotation profile over the full mid-plane pla ...

Int Atomic Energy Agency2012

Dynamical Coulomb Blockade Observed in Nanosized Electrical Contacts

Wolf-Dieter Schneider, François Patthey, I-Po Hong

Electrical contacts between nanoengineered systems are expected to constitute the basic building blocks of future nanoscale electronics. However, the accurate characterization and understanding of electrical contacts at the nanoscale is an experimentally c ...

2012