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20062023
most citedEnhanced sampling methods for molecular dynamics simulations

357 citations · 1.7k across the 74 of their papers we have counts for

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5 papers · 1 filter

math-ph2013

Macroscopic limit of a one-dimensional model for aging fluids

David Benoit, Claude Le Bris, Tony Lelièvre

We study a one-dimensional equation arising in the multiscale modeling of some non-Newtonian fluids. At a given shear rate, the equation provides the instantaneous mesoscopic respo…

math-ph2013★ 21 cited

Mathematical Analysis of Temperature Accelerated Dynamics

David Aristoff, Tony Lelièvre

We give a mathematical framework for temperature accelerated dynamics (TAD), an algorithm proposed by M.R. Sørensen and A.F. Voter to efficiently generate metastable stochastic dyn…

math-ph2012

Derivation of Langevin Dynamics in a Nonzero Background Flow Field

Matthew Dobson, Frédéric Legoll, Tony Lelièvre +1

We propose a derivation of a nonequilibrium Langevin dynamics for a large particle immersed in a background flow field. A single large particle is placed in an ideal gas heat bath…

math-ph2011

Micro-macro models for viscoelastic fluids: modelling, mathematics and numerics

C. Le Bris, T. Lelièvre

This paper is an introduction to the modelling of viscoelastic fluids, with an emphasis on micro-macro (or multiscale) models. Some elements of mathematical and numerical analysis…

math-ph2010

A numerical closure approach for kinetic models of polymeric fluids: exploring closure relations for FENE dumbbells

Giovanni Samaey, Tony Lelievre, Vincent Legat

We propose a numerical procedure to study closure approximations for FENE dumbbells in terms of chosen macroscopic state variables, enabling to test straightforwardly which macrosc…