Publications related to Effects of Pore and Cage Topology on the Thermodynamics of n-Alkane Adsorption at Bronsted Protons in Zeolites at High Temperature

Co-Design Optimisation of Morphing Topology and Control of Winged Drones

Dario Floreano, Valentin Wüest, Fabio Bergonti

The design and control of winged aircraft and drones is an iterative process aimed at identifying a compromise of mission-specific costs and constraints. When agility is required, shape-shifting (morphing) drones represent an efficient solution. However, m ...

IEEE2024

Physical insights from the aspect ratio dependence of turbulence in negative triangularity plasmas

Stefano Coda, Justin Richard Ball

In this work, we study the impact of aspect ratio A = R 0 / r (the ratio of major radius R 0 to minor radius r) on the confinement benefits of negative triangularity (NT) plasma shaping. We use high-fidelity flux tube gyrokinetic GENE simulations and consi ...

Iop Publishing Ltd2024

Beyond Spectral Gap: The Role of the Topology in Decentralized Learning

Thijs Vogels, Hadrien Hendrikx, Martin Jaggi

In data-parallel optimization of machine learning models, workers collaborate to improve their estimates of the model: more accurate gradients allow them to use larger learning rates and optimize faster. In the decentralized setting, in which workers commu ...

Microtome Publishing2023

Multi-agent reinforcement learning with graph convolutional neural networks for optimal bidding strategies of generation units in electricity markets

Olga Fink, Mina Montazeri

Finding optimal bidding strategies for generation units in electricity markets would result in higher profit. However, it is a challenging problem due to the system uncertainty which is due to the lack of knowledge of the strategies of other generation uni ...

PERGAMON-ELSEVIER SCIENCE LTD2023

Targeted regeneration of spinal cord neurons across a complete injury restores walking

Marco Milano

Spinal cord injury (SCI) interrupts axonal connections between the brain and the spinal cord, and is characterized by a spectrum of sensorimotor and autonomic impairments. While spontaneous recovery is limited, recent studies have shown that functional imp ...

EPFL2023

Pressure-freezing of dodecane: exploring the crystal structures, formation kinetics and phase diagrams for colossal barocaloric effects in n-alkanes

Tomasz Poreba

Barocaloric (BC) materials provide cheaper and more energy efficient alternatives to traditional refrigerants. Some liquid alkanes were recently shown to exhibit a colossal BC effect, matching the entropy changes in commercial vapour-liquid refrigerants. D ...

Royal Soc Chemistry2023

Influence of Sphericity on Surface Termination of Icosahedral Colloidal Clusters

Esther Amstad

Colloids self-organize into icosahedral clusters composed of a Mackay core and an anti-Mackay shell under spherical confinement to minimize the free energy. This study explores the variation of surface arrangements of colloids in icosahedral clusters, focu ...

Wiley-V C H Verlag Gmbh2023

Shafranov shift correction to the Furth-Yoshikawa scaling of tokamak adiabatic compression

Olivier Sauter

In 1970, Furth and Yoshikawa (1970 Phys. Fluids 13 2593-6) introduced the scalings of adiabatic plasma compression. Basically, if the shape of the external plasma boundary and the aspect ratio are preserved during the compression, then the density, kinetic ...

2023

D-Cliques: Compensating for Data Heterogeneity with Topology in Decentralized Federated Learning

Anne-Marie Kermarrec, Erick Lavoie

The convergence speed of machine learning models trained with Federated Learning is significantly affected by non-independent and identically distributed (non-IID) data partitions, even more so in a fully decentralized setting without a central server. In ...

2022

Electric metal contacts to monolayer blue phosphorus: electronic and chemical properties

Pengfei Ou, Xiao Zhou, Cheng Chen

The contact nature when monolayer blue phosphorus (blueP) interfaces with three transition metal electrodes (i. e., Pd, Ir, and Pt) was unraveled by the ab initio density functional theory calculations. Specifically, n-type Schottky contact is observed for ...

ELSEVIER2022

Interaction of lightning-generated electromagnetic fields with overhead and underground cables

Farhad Rachidi-Haeri, Marcos Rubinstein, Carlo Alberto Nucci

In this chapter, we discussed the TL theory and its application to the problem of lightning electromagnetic field coupling to transmission lines. After a short discussion on the underlying assumptions of the TL theory, we described seemingly different but ...

IET2022

How Robust Is the Reversible Steric Shielding Strategy for Photoswitchable Organocatalysts?

Anne-Clémence Corminboeuf, Raimon Fabregat I De Aguilar-Amat, Veronika Juraskova, Théo Pierre Jaffrelot Inizan, Simone Gallarati

A highly appealing strategy to modulate a catalyst's activity and/or selectivity in a dynamic and noninvasive way is to incorporate a photoresponsive unit into a catalytically competent molecule. However, the description of the photoinduced conformational ...

AMER CHEMICAL SOC2022

Predicting hot-electron free energies from ground-state data

Michele Ceriotti, Chiheb Ben Mahmoud, Federico Grasselli

Machine-learning potentials are usually trained on the ground-state, Born-Oppenheimer energy surface, which depends exclusively on the atomic positions and not on the simulation temperature. This disregards the effect of thermally excited electrons, that i ...

AMER PHYSICAL SOC2022

A Modular Multilevel Converter with a Clamping Switch for Quasi-Three-Level Operation

Jakub Kucka

The required module capacitances of modular multilevel converters can be significantly reduced in comparison to conventional operation modes when quasi-two-level operation is applied. Unfortunately, the output voltage distortion becomes similar to those of ...

IEEE2021

Transferable machine-learning models of complex materials: the case of GaAs

Giulio Imbalzano

Molecular simulations allow to investigate the behaviour of materials at the atomistic level, shedding light on phenomena that cannot be directly observed in experiments. Accurate results can be obtained with ab initio methods, while simulations of large-s ...

EPFL2021

Investigating Tetrel-Based Neutral Frustrated Lewis Pairs for Hydrogen Activation

Shubhajit Das

Tetrel Lewis acids are a prospective alternative to commonly employed neutral boranes in frustrated Lewis pair (FLP) chemistry. While cationic tetrylium Lewis acids, being isolobal and iso(valence)electronic, are a natural replacement to boranes, neutral t ...

AMER CHEMICAL SOC2021

Atomic subgraphs and the statistical mechanics of networks

Sofia Charlotta Olhede

We develop random graph models where graphs are generated by connecting not only pairs of vertices by edges, but also larger subsets of vertices by copies of small atomic subgraphs of arbitrary topology. This allows for the generation of graphs with extens ...

2021

The Solvent Effect on H2O2 Generation at Room Temperature Ionic Liquid|Water Interface

Hubert Girault

H2O2 is a versatile chemical and can be generated by the oxygen reduction reaction (ORR) in proton donor solution in molecular solvents or room temperature ionic liquids (IL). We investigated this reaction at interfaces formed by eleven hydrophobic ILs and ...

2021

Reviewing Challenges of Predicting Protein Melting Temperature Change Upon Mutation Through the Full Analysis of a Highly Detailed Dataset with High-Resolution Structures

Luciano Andres Abriata

Predicting the effects of mutations on protein stability is a key problem in fundamental and applied biology, still unsolved even for the relatively simple case of small, soluble, globular, monomeric, two-state-folder proteins. Many articles discuss the li ...

2021

Entanglement Entropy from Nonequilibrium Work

Jonathan D'Emidio

The Renyi entanglement entropy in quantum many-body systems can be viewed as the difference in free energy between partition functions with different trace topologies. We introduce an external field lambda that controls the partition function topology, all ...

AMER PHYSICAL SOC2020