Publications related to Multiscale Modeling of Thermo-Mechanical Coupling Between Atomistic and Continuum Domains

Related publications (31)

2025 roadmap on 3D nanomagnetism

The transition from planar to three-dimensional (3D) magnetic nanostructures represents a significant advancement in both fundamental research and practical applications, offering vast potential for next-generation technologies like ultrahigh-density stora ...

IOP Publishing Ltd2025

Effects of colored disorder on the heat conductivity of SiGe alloys from first principles

Paolo Pegolo

Semiconducting alloys, in particular SiGe, have been employed for several decades as high-temperature thermoelectric materials. Devising strategies to reduce their thermal conductivity may provide a substantial improvement in their thermoelectric performan ...

American Physical Society (APS)2025

Pinpointing the thermal history of lunar basaltic meteorites in a nutshell

Cyril Cayron, Arthur Brian Aebersold, Philippe Gillet, Rongrong Cai

Native metals of igneous origin are recognized as one of the distinctive features of basalts from the Moon. Our study demonstrates that the tiny Fe-Ni metal blebs nucleated from lunar magma exhibit unanticipated, nutshell-like, crystallographic microstruct ...

Springer Science and Business Media LLC2025

Thermalization and criticality on an analogue-digital quantum simulator

Andreas Martin Läuchli Herzig

Understanding how interacting particles approach thermal equilibrium is a major challenge of quantum simulators(1,2). Unlocking the full potential of such systems towards this goal requires flexible initial state preparation, precise time evolution and ext ...

NATURE PORTFOLIO2025

Thermal transport of glasses via machine learning driven simulations

Federico Grasselli, Paolo Pegolo

Accessing the thermal transport properties of glasses is a major issue for the design of production strategies of glass industry, as well as for the plethora of applications and devices where glasses are employed. From the computational standpoint, the che ...

Frontiers Media Sa2024

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

Unified Harmonic Power-Flow and Stability Analysis of Power Grids with Converter-Interfaced Distributed Energy Resources

Johanna Kristin Maria Becker

Modern power distribution systems are experiencing a large-scale integration of Converter-Interfaced Distributed Energy Resources (CIDERs). Their presence complicates the analysis and mitigation of harmonics, whose creation and propagation may be amplified ...

EPFL2024

Parallel flows as a key component to interpret Super-X divertor experiments

Basil Duval, Holger Reimerdes, Joaquim Loizu Cisquella, Christian Gabriel Theiler, Curdin Tobias Wüthrich, Olivier Claude Martin Février, Garance Hélène Salomé Durr-Legoupil-Nicoud, Davide Galassi, Lorenzo Martinelli, Sophie Danielle Angelica Gorno, Claudia Colandrea, Guang-Yu Sun, Luke Simons, Massimo Carpita, Artur Perek, Emanuel Paul Huett

The Super-X Divertor (SXD) is an alternative divertor configuration leveraging total flux expansion at the Outer Strike Point (OSP). While the extended 2-Point Model (2PM) predicts facilitated detachment access and control in the SXD configuration, these a ...

IOP Publishing Ltd2024

Seebeck Coefficient of Ionic Conductors from Bayesian Regression Analysis

Paolo Pegolo

We propose a novel approach to evaluating the ionic Seebeck coefficient in electrolytes from relatively short equilibrium molecular dynamics simulations, based on the Green-Kubo theory of linear response and Bayesian regression analysis. By exploiting the ...

Amer Chemical Soc2024

A 0.14-nJ/b 200-Mb/s 2.7-3.5-GHz Quasi-Balanced FSK Transceiver With PLL-Based Modulation and Sideband Energy Detection

Cong Ding

This paper describes a balanced frequency shift keying (FSK) modulation, namely quasi-balanced FSK (QB-FSK), for energy-efficient high-data-rate communication. Not suffering from data-pattern dependency, the proposed modulation method enables frequency mod ...

2024

Local vs. cooperative: Unraveling glass transition mechanisms with SEER

Matthieu Wyart, Wencheng Ji

Which phenomenon slows down the dynamics in supercooled liquids and turns them into glasses is a long-standing question of condensed matter. Most popular theories posit that as the temperature decreases, many events must occur in a coordinated fashion on a ...

National Academy of Sciences2024

Modelling of energetic particle drive and damping effects on TAEs in AUG experiment with ECCD

Alexander Karpushov

The impact of electron cyclotron current drive (ECCD)-driven current on toroidicity-induced Alfven eigenmodes (TAEs) in experiments on the AUG tokamak is investigated numerically. The dynamical evolution of the plasma profiles and equilibria are modelled w ...

IOP Publishing Ltd2024

Machine learning-aided generative molecular design

Philippe Schwaller, Jeff Guo

Machine learning has provided a means to accelerate early-stage drug discovery by combining molecule generation and filtering steps in a single architecture that leverages the experience and design preferences of medicinal chemists. However, designing mach ...

Nature Portfolio2024

Data-Driven Control Synthesis using Koopman Operator: A Robust Approach

Alireza Karimi, Mert Eyuboglu, Nathan Russell Powell

This paper proposes a data-driven control design method for nonlinear systems that builds upon the Koopman operator framework. In particular, the Koopman operator is used to lift the nonlinear dynamics to a higher-dimensional space where the so-called obse ...

2024

Reactive collision-free motion generation in joint space via dynamical systems and sampling-based MPC

Aude Billard, Nadia Barbara Figueroa Fernandez, Mikhail Koptev

Dynamical system (DS) based motion planning offers collision-free motion, with closed-loop reactivity thanks to their analytical expression. It ensures that obstacles are not penetrated by reshaping a nominal DS through matrix modulation, which is construc ...

Sage Publications Ltd2024

Room-temperature quantum optomechanics using an ultralow noise cavity

Tobias Kippenberg, Nils Johan Engelsen, Alberto Beccari, Guanhao Huang

At room temperature, mechanical motion driven by the quantum backaction of light has been observed only in pioneering experiments in which an optical restoring force controls the oscillator stiffness1,2. For solid-state mechanical resonators in which oscil ...

Nature Portfolio2024

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

Molecular intercalation in the van der Waals antiferromagnets FePS3 and NiPS3

Bruce Normand

We have performed electrochemical treatment of the van der Waals antiferromagnetic materials FePS3 and NiPS3 with the ionic liquid EMIM-BF4, achieving significant molecular intercalation. Mass analysis of the intercalated compounds, EMIMx-FePS3 and EMIMx-N ...

Amer Physical Soc2024

Oxidative Defect Detection Within Free and Packed DNA Systems: A Quantum Mechanical/Molecular Mechanics (QM/ MM) Approach

Ursula Röthlisberger, Sophia Kathryn Johnson

Base excision repair enzymes (BERs) detect and repair oxidative DNA damage with efficacy despite the small size of the defects and their often only minor structural impact. A charge transfer (CT) model for rapid scanning of DNA stretches has been evoked to ...

Swiss Chemical Soc2024

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