Publications associées à Effects of Degrees of Freedom on Calculating Diffusion Properties in Nanoporous Materials br

Publications associées (36)

Granular Avalanche Impact on a Structure using DEM and FEM

Mountain regions face a variety of natural hazards that menace infrastructure and the people living in these areas. Human activity in these areas is intensifying, making hazard analysis and risk mitigation critical. Switzerland, with its densely populated ...

2025

One Code to Predict Them All: Universal Encoding for Inquiry Modeling

Valentine Marie Delevaux, Tanja Christina Käser Jacober, Jade Maï L Cock

Interactive simulations enhance science education and foster inquiry skills, but their open-ended nature can be cognitively overloading. While adaptive systems offer timely support, research on predicting conceptual understanding in these environments is l ...

Springer Science and Business Media Deutschland GmbH2025

Functional dynamics of G protein-coupled receptors reveal new routes for drug discovery

Patrick Daniel Barth

G protein-coupled receptors (GPCRs) are the largest human membrane protein family that transduce extracellular signals into cellular responses. They are major pharmacological targets, with approximately 26% of marketed drugs targeting GPCRs, primarily at t ...

2025

Balancing computational chemistry's potential with its environmental impact

Philippe Schwaller, Oliver Tobias Schilter

Computational chemistry techniques offer tremendous potential for accelerating the discovery of sustainable chemical processes and reactions. However, the environmental impacts of the substantial computing power required for these digital methods are often ...

ROYAL SOC CHEMISTRY2024

Predictive power-sharing scaling law in double-null L-mode plasmas

Paolo Ricci, Christian Gabriel Theiler, Olivier Claude Martin Février, Garance Hélène Salomé Durr-Legoupil-Nicoud, Louis Nicolas Stenger, Brenno Jason Sanzio Peter De Lucca, Kyungtak Lim

The physical mechanisms regulating the power sharing at the outer targets of L-mode double-null (DN) configurations are investigated using nonlinear, flux-driven, three-dimensional two-fluid simulations. Scans of parameters that regulate the turbulent leve ...

IOP Publishing Ltd2024

Simulation and Fabrication of Monolithic III-V Photodetectors on Si: The Role of Growth Facets and Localization of Heterojunctions

Kirsten Emilie Moselund, Simone Iadanza

In this work, we provide important parameters to take into account when fabricating in-plane III-V photodetectors (PDs) integrated on silicon (Si) using template-assisted selective epitaxy (TASE). Their performance has previously been demonstrated, and her ...

IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC2024

High-order geometric integrators for the variational Gaussian wavepacket dynamics and application to vibronic spectra at finite temperature

Roya Moghaddasi Fereidani

Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...

EPFL2024

Advanced Silicon and SWIR Single-Photon Avalanche Diodes: Design, Simulation, and Characterization

Ekin Kizilkan

Low-level light detection with high spatial and timing accuracy is a growing area of interest by virtue of applications such as light detection and ranging (LiDAR), biomedical imaging, time-resolved Raman spectroscopy, and quantum applications. Single-phot ...

EPFL2024

Turbulence and Heat exchange in the Near-Surface Boundary Layer over Patchy Snow

Michael Haugeneder

The atmospheric layer adjacent to the earth's surface is of crucial importance for weather models due to the exchange of energy between the surface and the atmosphere. This exchange is dependent on the various surface properties and influences the state of ...

EPFL2024

Frustrated magnets in the limit of infinite dimensions: Dynamics and disorder-free glass transition

Achille Mauri

We study the statistical mechanics and the equilibrium dynamics of a system of classical Heisenberg spins with frustrated interactions on a d -dimensional simple hypercubic lattice, in the limit of infinite dimensionality d -> infinity . In the analysis we ...

Amer Physical Soc2024

Exciton migration in two-dimensional materials

Giovanni Consalvo Cistaro

Excitons play an essential role in the optical response of two-dimensional materials. These are bound states showing up in the band gaps of many-body systems and are conceived as quasiparticles formed by an electron and a hole. By performing real-time simu ...

Nature Portfolio2024

Scrutinizing thermally stimulated current transients originating from trapped charges in organic semiconductors: A drift-diffusion study

Frank Nüesch

Thermally stimulated current (TSC) is a widely used technique to assess trap states and extract their density, energy, and capture rate using analytical expressions. In many cases, the latter are derived from physical models pertaining to inorganic semicon ...

AIP Publishing2022

Temperature Dependent Properties of the Aqueous Electron

Alfredo Pasquarello, Jinggang Lan

The temperature-dependent properties of the aqueous electron have been extensively studied using mixed quantum-classical simulations in a wide range of thermodynamic conditions based on one-electron pseudopotentials. While the cavity model appears to expla ...

Wiley-VCH Verlag GmbH2022

Heat recovery potential from ventilated passive and active facades

Dolaana Khovalyg, Mohammad Rahiminejad

A ventilated air-space behind external claddings can potentially affect the thermal performance of the entire building structure. In particular, in the Building Integrated Photovoltaic (BIPV) facades, ventilated cavities are typically present between the P ...

TU Delft OPEN2022

Modelling electronic transport in monocrystalline metal oxide gas sensors: from the surface kinetics to the experimental response

Roberto Guarino, Gianluca Piccinini

Gas sensing systems and devices based on metal oxides are widely spreading due to their high performance in terms of sensor response and relatively low costs. Despite several experimental studies, as well as molecular simulations, are available in the lite ...

Elsevier2022

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

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

Adhesive wear with a coarse-grained discrete element model

Jean-François Molinari, Son-Jonathan Pham-Ba

The use of molecular dynamics (MD) simulations has led to promising results to unravel the atomistic origins of adhesive wear, and in particular for the onset of wear at nanoscale surface asperities. However, MD simulations come with a high computational c ...

ELSEVIER SCIENCE SA2022

Surrogate Based Genetic Algorithm Method for Efficient Identification of Low-Energy Peptide Structures

Ursula Röthlisberger, Murat Kiliç, Justin Villard

Identification of the most stable structure(s) of a system is a prerequisite for the calculation of any of its properties from first-principles. However, even for relatively small molecules, exhaustive explorations of the potential energy surface (PES) are ...

AMER CHEMICAL SOC2023

Generation of OAM-carrying space-time wave packets with time-dependent beam radii using a coherent combination of multiple LG modes on multiple frequencies

Tobias Kippenberg, Maxim Karpov, Zhe Zhao

Space-time (ST) wave packets, in which spatial and temporal characteristics are coupled, have gained attention due to their unique propagation characteristics, such as propagation invariance and tunable group velocity in addition to their potential ability ...

Optica Publishing Group2022

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

David Daniel Girardier, Fabio Pietrucci, Sara Bonella

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