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

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

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

Stability Analysis of Input-Series/Output-Parallel Solid-State Transformers Equipped with Second-Order Harmonic Active Power Filters

Drazen Dujic, Tianyu Wei, Andrea Cervone

Solid-State Transformers with Input-Series/Output-Parallel configuration offer a convenient solution for AC/DC conversion due to their scalability and modularity. In this configuration, each module experiences a second-order harmonic ripple caused by local ...

2024

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

Stable cones in the thin one-phase problem

Xavier Fernandez-Real Girona

The aim of this work is to study homogeneous stable solutions to the thin (or fractional) one -phase free boundary problem. The problem of classifying stable (or minimal) homogeneous solutions in dimensions n >= 3 is completely open. In this context, axial ...

Johns Hopkins Univ Press2024

Thermal transport of glasses via machine learning driven simulations

Federico Grasselli

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, Artur Perek

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

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, Bowen Wang

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, Giovanni Tardini

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

Active Power Decoupling for Single-Phase Input-Series-Output-Parallel Solid-State Transformers

Drazen Dujic, Tianyu Wei, Andrea Cervone

Solid-state transformers with input-series outputparallel structures are being considered for a variety of applications requiring MVAC to LVDC conversion. Due to the singlephase AC/DC conversion at the input side, all floating cells of the solid-state tran ...

2024

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

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, Xiaoyu Xu, Sheng Xu, Ying Chen, Zeyu Wang, Shuo Li, Weiqiang Yu

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

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