Postdoc
ENS – Département de chimie
24 rue Lhomond, 75005 Paris
Email: antoine.carof@ens.psl.eu
Phone: +33 144322419
Office: ES120a
Education and professional experience
Publications
2016
|
Molecular Hydrodynamics from Memory Kernels Article de journal D Lesnicki; R Vuilleumier; A Carof; B Rotenberg Physical Review Letters, 116 (14), 2016. @article{Lesnicki:2016,
title = {Molecular Hydrodynamics from Memory Kernels},
author = {D Lesnicki and R Vuilleumier and A Carof and B Rotenberg},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-84963674105&doi=10.1103%2fPhysRevLett.116.147804&partnerID=40&md5=0c14b9ad8295e2c9cfb8baa98ac84396},
doi = {10.1103/PhysRevLett.116.147804},
year = {2016},
date = {2016-01-01},
journal = {Physical Review Letters},
volume = {116},
number = {14},
abstract = {The memory kernel for a tagged particle in a fluid, computed from molecular dynamics simulations, decays algebraically as t-3/2. We show how the hydrodynamic Basset-Boussinesq force naturally emerges from this long-time tail and generalize the concept of hydrodynamic added mass. This mass term is negative in the present case of a molecular solute, which is at odds with incompressible hydrodynamics predictions. Lastly, we discuss the various contributions to the friction, the associated time scales, and the crossover between the molecular and hydrodynamic regimes upon increasing the solute radius. © 2016 American Physical Society.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The memory kernel for a tagged particle in a fluid, computed from molecular dynamics simulations, decays algebraically as t-3/2. We show how the hydrodynamic Basset-Boussinesq force naturally emerges from this long-time tail and generalize the concept of hydrodynamic added mass. This mass term is negative in the present case of a molecular solute, which is at odds with incompressible hydrodynamics predictions. Lastly, we discuss the various contributions to the friction, the associated time scales, and the crossover between the molecular and hydrodynamic regimes upon increasing the solute radius. © 2016 American Physical Society. |
2014
|
Two algorithms to compute projected correlation functions in molecular dynamics simulations Article de journal A Carof; R Vuilleumier; B Rotenberg Journal of Chemical Physics, 140 (12), 2014. @article{Carof:2014,
title = {Two algorithms to compute projected correlation functions in molecular dynamics simulations},
author = {A Carof and R Vuilleumier and B Rotenberg},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-84897500210&doi=10.1063%2f1.4868653&partnerID=40&md5=3177c8fd55b0511cd879b40ce9364f82},
doi = {10.1063/1.4868653},
year = {2014},
date = {2014-01-01},
journal = {Journal of Chemical Physics},
volume = {140},
number = {12},
abstract = {An explicit derivation of the Mori-Zwanzig orthogonal dynamics of observables is presented and leads to two practical algorithms to compute exactly projected observables (e.g., random noise) and projected correlation function (e.g., memory kernel) from a molecular dynamics trajectory. The algorithms are then applied to study the diffusive dynamics of a tagged particle in a Lennard-Jones fluid, the properties of the associated random noise, and a decomposition of the corresponding memory kernel. © 2014 AIP Publishing LLC.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
An explicit derivation of the Mori-Zwanzig orthogonal dynamics of observables is presented and leads to two practical algorithms to compute exactly projected observables (e.g., random noise) and projected correlation function (e.g., memory kernel) from a molecular dynamics trajectory. The algorithms are then applied to study the diffusive dynamics of a tagged particle in a Lennard-Jones fluid, the properties of the associated random noise, and a decomposition of the corresponding memory kernel. © 2014 AIP Publishing LLC. |
