Publications associées à Molecular dynamics nano-scratching of aluminium: a novel quantitative energy-based analysis method

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

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

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

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

Visualization, Interactive Handling and Simulation of Molecules in Commodity Augmented Reality in Web Browsers Using moleculARweb's Virtual Modeling Kits

Matteo Dal Peraro, Luciano Andres Abriata, Lucien Fabrice Krapp, Fabio Jose Cortes Rodriguez

moleculARweb (https://molecularweb.epfl.ch) began as a website for education and outreach in chemistry and structural biology through augmented reality (AR) content that runs in the web browsers of regular devices like smartphones, tablets, and computers. ...

SWISS CHEMICAL SOC2022

Computational Studies of the Proton-Coupled Metal Ion Transport in the SLC11/NRAMP Family of Transporters

Maria Letizia Merlini

In the last years, it has been demonstrated a link between the overload of metal ions inside nervous system cells and the onset of severe neurodegenerative diseases. This prompted the investigation of the structural and functional properties of transporter ...

EPFL2022

Understanding the mechanisms of adhesive wear for heterogeneous materials through atomistic simulations

Jean-François Molinari, Sacha Zenon Wattel, Antonio Joaquin Garcia Suarez

When two rough surfaces slide against each other, two main behaviors can be observed at the asperity level: A ductile behavior where the asperities tend to smooth out or a brittle behavior where the asperities detach and form debris. Recently, a critical l ...

2022

A general and efficient framework for atomistic machine learning

Félix Benedito Clément Musil

Over the last two decades, many technological and scientific discoveries, ranging from the development of materials for energy conversion and storage through the design of new drugs, have been accelerated by the use of preliminary in silico experiments, to ...

EPFL2021

Self-consistent simulation of multi-component plasma turbulence and neutral dynamics in the tokamak boundary

André Calado Coroado

The interaction between neutral particles and the plasma plays a key role in determining the dynamics of the tokamak boundary that, in turn, significantly impact the overall performance of the device. Leveraging the work in Wersal and Ricci [Nucl. Fusion 5 ...

EPFL2021

Uncertainty estimation for molecular dynamics and sampling

Michele Ceriotti, Venkat Kapil, Giulio Imbalzano, Edgar Albert Engel, Kevin Rossi, Yongbin Zhuang, Federico Grasselli

Machine-learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale, and complexity. Given the interpolative nature of these models, the r ...

2021

Reduced-order Models for Simulating Coupled Geometric Instabilities in Steel Beam-columns Under Inelastic Cyclic Straining

Alexander Riley Hartloper

Numerical models that can simulate coupled geometric instabilities in steel beam-columns are required for the seismic assessment of certain steel moment-resisting frames. Reliably simulating coupled instabilities requires that the steel material is precise ...

EPFL2021

Rapid screening of nanopore candidates in nanoporous single-layer graphene for selective separations using molecular visualization and interatomic potentials

Rohit Karnik, Luc Sébastien Bondaz

Nanoporous single-layer graphene is promising as an ideal membrane because of its extreme thinness, chemical resistance, and mechanical strength, provided that selective nanopores are successfully incorporated. However, screening and understanding the tran ...

AIP Publishing2021

Bias free multiobjective active learning for materials design and discovery

Berend Smit, Kevin Maik Jablonka, Shi-Lin Wang

The design rules for materials are clear for applications with a single objective. For most applications, however, there are often multiple, sometimes competing objectives where there is no single best material and the design rules change to finding the se ...

Nature Research2021

Structure determination of an amorphous drug through large-scale NMR predictions

Manuel Cordova, David Lyndon Emsley, Albert Hofstetter, Federico Maria Paruzzo, Martins Balodis, Pierrick Berruyer, Bruno Simões de Almeida

Knowledge of the structure of amorphous solids can direct, for example, the optimization of pharmaceutical formulations, but atomic-level structure determination in amorphous molecular solids has so far not been possible. Solid-state nuclear magnetic reson ...

Nature Research2021

Atomistic modeling of the solid-liquid interface of metals and alloys

Edoardo Baldi

Solidification is a phase transformation of utmost importance in material science, for it largely controls materials' microstructure on which a wide range of mechanical properties depends. Almost every human artifact undergoes a transformation that leads t ...

EPFL2020

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Fabio Pietrucci, Michele Ceriotti

Machine learning encompasses tools and algorithms that are now becoming popular in almost all scientific and technological fields. This is true for molecular dynamics as well, where machine learning offers promises of extracting valuable information from t ...

AMER CHEMICAL SOC2020

The ONETEP linear-scaling density functional theory program

Edward Baxter Linscott

We present an overview of the onetep program for linear-scaling density functional theory (DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spa ...

AMER INST PHYSICS2020

Variational phase-field continuum model uncovers adhesive wear mechanisms in asperity junctions

Jean-François Molinari, Sylvain Collet

Wear is well known for causing material loss in a sliding interface. Available macroscopic approaches are bound to empirical fitting parameters, which range several orders of magnitude. Major advances in tribology have recently been achieved via Molecular ...

2020

The role of atomistic simulations in probing hydrogen effects on plasticity and embrittlement in metals

William Curtin, Ali Tehranchi

Atomistic simulations are a powerful complement to experimental probes for understanding the nanoscale processes associated with the effects of hydrogen (H) on plasticity and fracture that are the underlying causes of hydrogen embrittlement (HE). Current e ...

PERGAMON-ELSEVIER SCIENCE LTD2019