Publications associées à Plastic activity in nanoscratch molecular dynamics simulations of pure aluminium

Quantifying the Unknown: Data-Driven Approaches and Applications in Energy Systems

In light of the challenges posed by climate change and the goals of the Paris Agreement, electricity generation is shifting to a more renewable and decentralized pattern, while the operation of systems like buildings is increasingly electrified. This calls ...

EPFL2024

Solvation Free Energies from Machine Learning Molecular Dynamics

Nicola Marzari, Nicéphore Arthur François Bonnet

The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

Amer Chemical Soc2024

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

Modeling friction and wear using an adaptive discrete-continuum coupling

Manon Eugénie Voisin--Leprince

When two objects slide against each other, wear and friction occur at their interface. The accumulation of wear forms what is commonly referred to as a ``third-body''. Understanding third-body evolution has significant applications in industry, where contr ...

EPFL2024

Iterative removal of sources to model the turbulent electromotive force

Jennifer Waltraud Schober, Abhijit Bhausaheb Bendre

We describe a novel method to compute the components of dynamo tensors from direct magnetohydrodynamic (MHD) simulations. Our method relies upon an extension and generalization of the standard H & ouml;gbom CLEAN algorithm widely used in radio astronomy to ...

Oxford 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

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

Adsorption of Copper by Naturally and Artificially Aged Polystyrene Microplastics and Subsequent Release in Simulated Gastrointestinal Fluid

Florian Frédéric Vincent Breider, Thibault Béranger Masset, Lu Zhou

Microplastics, especially aged microplastics can become vectors of metals from environment to organisms with potential negative effects on food chain. However, a few studies focused on the bioavailability of adsorbed metals and most studies related to aged ...

2024

SIMPLE HIERARCHICAL PLANNING WITH DIFFUSION

Chang Chen, Caglar Gulcehre

Diffusion-based generative methods have proven effective in modeling trajectories with offline datasets. However, they often face computational challenges and can falter in generalization, especially in capturing temporal abstractions for long- horizon tas ...

2024

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

Micropreparative Gel Electrophoresis for Purification of Nanoscale Bioconjugates

Vitalijs Zubkovs, Ardemis Anoush Boghossian, Sayyed Hashem Sajjadi, Shang-Jung Wu, Yahya Rabbani

Conventional techniques for purifying macromolecular conjugates often require complex and costly installments that are inaccessible to most laboratories. In this work, we develop a one-step micropreparative method based on a trilayered polyacrylamide gel e ...

2024

Roughness Evolution Induced by Third-Body Wear

Jean-François Molinari, Tobias Brink, Antonio Joaquin Garcia Suarez

Surface roughness is a key factor when it comes to friction and wear, as well as to other physical properties. These phenomena are controlled by mechanisms acting at small scales, in which the topography of apparently flat surfaces is revealed. Roughness i ...

2024

Efficient Continual Finite-Sum Minimization

Volkan Cevher, Leello Tadesse Dadi, Efstratios Panteleimon Skoulakis

Given a sequence of functions

f_1,\ldots,f_n

with

f_i:\mathcal{D}\mapsto \mathbb{R}

, finite-sum minimization seeks a point

{x}^\star \in \mathcal{D}

minimizing

\sum_{j=1}^nf_j(x)/n

. In this work, we propose a key twist into the finite-sum minimizat ...

2024

A Reduced Order Model for Domain Decompositions with Non-conforming Interfaces

Alfio Quarteroni, Andrea Manzoni

In this paper, we propose a reduced-order modeling strategy for two-way Dirichlet-Neumann parametric coupled problems solved with domain-decomposition (DD) sub-structuring methods. We split the original coupled differential problem into two sub-problems wi ...

Springer/Plenum Publishers2024

Residual-based attention in physics-informed neural networks

Nikolaos Stergiopoulos, Sokratis Anagnostopoulos

Driven by the need for more efficient and seamless integration of physical models and data, physics -informed neural networks (PINNs) have seen a surge of interest in recent years. However, ensuring the reliability of their convergence and accuracy remains ...

Elsevier Science Sa2024

Method of preparation of amyloidogenic protein aggregates and uses thereof

Hilal Lashuel, Galina Limorenko

The invention relates to methods for the preparation of method of preparation of Tau aggregates, including fibrils, fibrillar species, soluble and insoluble oligomeric species, new Tau aggregates and uses thereof. The invention further relates to the uses ...

2024

Advancing first principle-based molecular dynamics of biological systems with machine learning

François Louis Mouvet

Molecular dynamics (MD) simulations have emerged as a transformative approach to analyse molecular systems at the atomic level, offering valuable insights into complex biological processes. Many biological phenomena can only accurately be described by inco ...

EPFL2023

Acetal-Stabilized Carbohydrates as Novel Platform Molecules for Renewable Polymer Production

Lorenz Perry Manker

To address the rising demand for plastics, it is essential to create new types of polymers that are both highly recyclable and emit minimal amounts of greenhouse gases. These plastics should be derived from readily available, renewable feedstocks. Such eff ...

EPFL2023

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

Fabio Pietrucci, Sara Bonella, David Daniel Girardier

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

On the role of system integration in plastic waste management

François Maréchal, Ivan Daniel Kantor, Julia Granacher

The management of plastic waste is a growing concern that can harm wildlife and ecosystems, and its end-of-life policies are key to mitigating plastic environmental impact. This work presents a decision-making methodology for the thermal and material valor ...

Elsevier2023