Publications related to Treatment of long-range interactions arising in the Enskog-Vlasov description of dense fluids

Related publications (32)

Context-Specific Selection of Poisson cluster rainfall models for accurate urban hydrological simulations

The Poisson cluster rainfall generation model has been underutilized in urban hydrological simulations due to challenges in reproducing fine-scale extreme precipitation. This study addresses this issue by comprehensively validating four variants of Poisson ...

Elsevier BV2025

Adaptive Finite Elements with Large Aspect Ratio. Application to Aluminium Electrolysis

Paride Passelli

The goal of this work is to use anisotropic adaptive finite elements for the numerical simulation of aluminium electrolysis. The anisotropic adaptive criteria are based on a posteriori error estimates derived for simplified problems. First, we consider an ...

EPFL2024

SPACE-TIME REDUCED BASIS METHODS FOR PARAMETRIZED UNSTEADY STOKES EQUATIONS

Simone Deparis, Riccardo Tenderini

In this work, we analyze space-time reduced basis methods for the efficient numerical simulation of haemodynamics in arteries. The classical formulation of the reduced basis (RB) method features dimensionality reduction in space, while finite difference sc ...

Siam Publications2024

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

Thermal transport of glasses via machine learning driven simulations

Federico Grasselli, Paolo Pegolo

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

A cut-cell method for the numerical simulation of 3D multiphase flows with strong interfacial effects

Marco Picasso, Alexandre Caboussat, Alexandre Masserey, Julien Hess

We present a numerical model for the approximation of multiphase flows with free surfaces and strong interfacial effects. The model relies on the multiphase incompressible Navier-Stokes equations, and includes surface tension effects on the interfaces betw ...

Academic Press Inc Elsevier Science2024

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

The time-domain Cartesian multipole expansion of electromagnetic fields

Emanuela Radici, Farhad Rachidi-Haeri, Marcos Rubinstein, Nicolas Mora Parra, Elias Per Joachim Le Boudec

Time-domain solutions of Maxwell’s equations in homogeneous and isotropic media are paramount to studying transient or broadband phenomena. However, analytical solutions are generally unavailable for practical applications, while numerical solutions are co ...

Nature Publishing Group2024

Sparse autoregressive neural networks for classical spin systems

Giuseppe Carleo, Dian Wu, Indaco Biazzo

Efficient sampling and approximation of Boltzmann distributions involving large sets of binary variables, or spins, are pivotal in diverse scientific fields even beyond physics. Recent advances in generative neural networks have significantly impacted this ...

Iop Publishing Ltd2024

Seebeck Coefficient of Ionic Conductors from Bayesian Regression Analysis

Paolo Pegolo

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

Anomalous dissipation and other non-smooth phenomena in fluids

Massimo Sorella

The thesis is dedicated to the study of two main partial differential equations (PDEs) in fluid dynamics: the Navier-Stokes equations, which describe the motion of incompressible fluids, and the transport equation with divergence-free velocity fields, whic ...

EPFL2024

Exciton migration in two-dimensional materials

Giovanni Consalvo Cistaro

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

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Ksenia Briling

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

Oxidative Defect Detection Within Free and Packed DNA Systems: A Quantum Mechanical/Molecular Mechanics (QM/ MM) Approach

Ursula Röthlisberger, Sophia Kathryn Johnson

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

Nonlinear simulation of plasma turbulence using a gyrokinetic moment-based approach

Antoine Cyril David Hoffmann

Plasma turbulence plays a fundamental role in determining the performances of magnetic confinement fusion devices, such as tokamaks. Advances in computer science, combined with the development of efficient physical models, have significantly improved our u ...

EPFL2024

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

Mean-field transport equations and energy theorem for plasma edge turbulent transport

Reinart Andreas J. Coosemans

This paper establishes a mean-field equation set and an energy theorem to provide a theoretical basis in view of the development of self-consistent, physics-based turbulent transport models for mean-field transport codes. A rigorous averaging procedure ide ...

Cambridge University Press2024

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

Coating thickness prediction for a viscous film on a rough plate

François Gallaire, John Martin Kolinski, Giuseppe Antonio Zampogna, Lebohang Molefe

Surface roughness significantly modifies the liquid film thickness entrained when dip coating a solid surface, particularly at low coating velocity. Using a homogenization approach, we present a predictive model for determining the liquid film thickness co ...

Cambridge University Press2024

On the support of solutions to nonlinear stochastic heat equations

Jaeyun Yi

We investigate the strict positivity and the compact support property of solutions to the one-dimensional nonlinear stochastic heat equation: (Formula presented), with nonnegative and compactly supported initial data u0, where Ẇ is the space-time white noi ...

2024