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Naphthalene crystal shape prediction from molecular dynamics simulations

Publications associées (26)

Teacher-Mediated and Student-Led Interaction with a Physics Simulation: Effects on the Learning Experience

Computer simulations are often used as support material for science education, as they can engage students through inquiry-based learning, promote their active interaction in the experimentation phase, and help them visualize abstract concepts. For instanc ...

2024

NBI optimization on SMART and implications for scenario development

Mario Ludovico Podesta, Francesca Maria Poli

The SMall Aspect Ratio Tokamak (SMART) under commissioning at the University of Seville, Spain, aims to explore confinement properties and possible advantages in confinement for compact/spherical tokamaks operating at negative vs. positive triangularity. T ...

Iop Publishing Ltd2024

Spatial Modeling for Building Design Evaluation: from Visual Landscape Quality Assessment to Devaluation Risk Estimation

Adam Robert Swietek

Zoning reform is a crucial tool for cities to adapt to contemporary challenges. However, its implementation remains challenging. Property owners, with a vested interest in the value of their neighborhoods, are sensitive to local developments and the potent ...

EPFL2024

Characterization of Transverse Instabilities Driven by Electron Cloud

Sofia Carolina Johannesson

Electron cloud continues to be one of the main limiting factors of the Large Hadron Collider (LHC), the biggest accelerator at CERN. These clouds form in the beam chamber when positively charged particles are passing through and cause unwanted effects in b ...

EPFL2024

Towards practical reinforcement learning for tokamak magnetic control

Jonas Buchli, Federico Alberto Alfredo Felici, Cristian Galperti, Brendan Tracey

Reinforcement learning (RL) has shown promising results for real-time control systems, including the domain of plasma magnetic control. However, there are still significant drawbacks compared to traditional feedback control approaches for magnetic confinem ...

Elsevier Science Sa2024

Urban boundary-layer flows in complex terrain: Dynamic interactions during a hot and dry summer season in Phoenix, Arizona

Aldo Brandi

Anthropogenic modification of natural landscapes to urban environments impacts land-atmosphere interactions in the boundary layer. Ample research has demonstrated the effect of such landscape transitions on development of the urban heat island (UHI), but c ...

Wiley2024

Numerical Study of the Attosecond Free-Electron Laser Pulse Generation in the Soft X-ray Regime at the SwissFEL

Longdi Zhu

Isolated attosecond pulses from an X-ray free-electron laser are in high demand for attosecond science, which enables the probing of electron dynamics by X-ray nonlinear spectroscopy and single-particle imaging. The aim of this thesis is to simulate attos ...

EPFL2024

Crystallization of FAPbI3: Polytypes and stacking faults

Paramvir Ahlawat

Molecular dynamics simulations are performed to study the crystallization of formamidinium lead iodide. From all-atom simulations of the crystal growth process and the delta-alpha-phase transitions, we try to reveal the formation of various stack-faulted i ...

Aip Publishing2023

RaFSIP: Parameterizing ice multiplication in models using a machine learning approach

Athanasios Nenes, Paraskevi Georgakaki

Accurately representing mixed-phase clouds (MPCs) in global climate models (GCMs) is critical for capturing climate sensitivity and Arctic amplification. Secondary ice production (SIP), can significantly increase ice crystal number concentration (ICNC) in ...

2024

PINION: physics-informed neural network for accelerating radiative transfer simulations for cosmic reionization

Michele Bianco, Jean-Paul Richard Kneib, Emma Elizabeth Tolley

With the advent of the Square Kilometre Array Observatory (SKAO), scientists will be able to directly observe the Epoch of Reionization by mapping the distribution of neutral hydrogen at different redshifts. While physically motivated results can be simula ...

OXFORD UNIV PRESS2023

Online interoperable resources for building hippocampal neuron models via the Hippocampus Hub

Felix Schürmann, Armando Romani, Michele Migliore, Luca Leonardo Bologna

To build biophysically detailed models of brain cells, circuits, and regions, a data-driven approach is increasingly being adopted. This helps to obtain a simulated activity that reproduces the experimentally recorded neural dynamics as faithfully as possi ...

2023

Reinforcement learning approach to control an inverted pendulum: A general framework for educational purposes

Jesus Sanchez Rodriguez

Machine learning is often cited as a new paradigm in control theory, but is also often viewed as empirical and less intuitive for students than classical model-based methods. This is particularly the case for reinforcement learning, an approach that does n ...

PUBLIC LIBRARY SCIENCE2023

Traversing Time Dependent Light Fields for Daylight Glare Evaluation

Stephen William Wasilewski

To understand how daylight gives shape and life to architectural spaces, whether existing or imagined, requires quantifying its dynamism and energy. Maintaining these details presents a challenge to simulation and analysis methods that flatten data into di ...

EPFL2023

Generalizing Bulk-Synchronous Parallel Processing for Data Science: From Data to Threads and Agent-Based Simulations

Christoph Koch, Val Tannen, Zilu Tian, Peter Lindner

We generalize the bulk-synchronous parallel (BSP) processing model to make it better support agent-based simulations. Such simulations frequently exhibit hierarchical structure in their communication patterns which can be exploited to improve performance. ...

2023

Investigating the impact of the molecular charge-exchange rate on detached SOLPS-ITER simulations

Basil Duval, Holger Reimerdes, Christian Gabriel Theiler, Kevin Henricus Annemarie Verhaegh

Plasma-molecular interactions generate molecular ions which react with the plasma and contribute to detachment through molecular activated recombination (MAR), reducing the ion target flux, and molecular activated dissociation (MAD), both of which create e ...

IOP Publishing Ltd2023

lifex-ep: a robust and efficient software for cardiac electrophysiology simulations

Alfio Quarteroni, Francesco Regazzoni, Marco Fedele, Stefano Pagani

Background: Simulating the cardiac function requires the numerical solution of multi-physics and multi-scale mathematical models. This underscores the need for streamlined, accurate, and high-performance computational tools. Despite the dedicated endeavors ...

BMC2023

Snap buckling of bistable beams under combined mechanical and magnetic loading

Pedro Miguel Nunes Pereira de Almeida Reis, Dong Yan, Tomohiko Sano, Arefeh Abbasi

We investigate the mechanics of bistable, hard-magnetic, elastic beams, combining experiments, finite-element modelling (FEM) and a reduced-order theory. The beam is made of a hard magneto-rheological elastomer, comprising two segments with antiparallel ma ...

ROYAL SOC2023

Simulated Learners in Educational Technology: A Systematic Literature Review and a Turing-like Test

Tanja Christina Käser Jacober

Simulation is a powerful approach that plays a significant role in science and technology. Computational models that simulate learner interactions and data hold great promise for educational technology as well. Amongst others, simulated learners can be use ...

SPRINGER2023

Selectively permeable microcapsules

Chuen-Ru Li

Microcapsules are appealing containers for delivering active ingredients, such as drugs and cosmetics, or conducting chemical and biological reactions on a small scale. To control the timing and location of release of these encapsulants, the shells of micr ...

EPFL2023

Origin of the Activity Trend in the Oxidative Dehydrogenation of Ethanol over VOx/CeO2

Oliver Kröcher, Rob Jeremiah G. Nuguid, Anna Zabilska, Olga Safonova

Supported vanadia (VOx) is a versatile catalyst for various redox processes where ceria-supported VOx have shown to be particularly active in the oxidative dehydrogenation (ODH) of alcohols. In this work, we clarify the origin of the volcano-shaped ethanol ...

Wiley-VCH Verlag GmbH2023