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Portail > Offres > Offre UMR8060-AURPER-001 - Post-doctorat : Modélisation moléculaire des matériaux photonastiques (H/F)

Post-doctorate: Molecular modeling of photonastic materials (M/F)

This offer is available in the following languages:
Français - Anglais

Date Limite Candidature : vendredi 28 janvier 2022

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General information

Reference : UMR8060-AURPER-001
Workplace : PARIS 05
Date of publication : Friday, January 7, 2022
Type of Contract : FTC Scientist
Contract Period : 18 months
Expected date of employment : 1 March 2022
Proportion of work : Full time
Remuneration : 2700 to 3100 euros gross monthly according to experience
Desired level of education : PhD
Experience required : Indifferent

Missions

Photonastic materials convert light energy into mechanical energy and are the subject of pre-determined and repeatable deformations in response to light stimulus. This project aims at identifying the key parameters at the molecular and supramolecular scales involved in the mechanical response of a photoresponsive thin film made of photochromic molecules embedded in a polymer matrix. The challenge is to rationalize the multiscale mechanisms underlying these phenomena, namely (1) the ultrafast photoreaction at the molecular level, (2) the momentum transfer to the surrounding matrix, and (3) the long-term polymer relaxation which yields the macroscopic deformation. To this purpose, we propose to develop a versatile methodological strategy based on a bottom-up multiscale approach (quantum chemistry, classical molecular dynamics and coarse-grained methods), in order to participate to the in silico design of photonastic materials with light-to-mechanical energy conversion capabilities.

The postdoctoral fellow will be responsible for describing the coupling between the photochromic reaction and the consequent behavior of the polymer matrix up to ~ 10 ps. To this purpose, he/she will rely on quantum chemistry and classical molecular dynamics. More precisely, to simulate the photochemical reaction and the polymer intramolecular relaxation simultaneously, we propose to derive a purely classical molecular mechanics model for the photoswitches under investigation in both their ground and first excited states. Electronic excitations and decay will then be mimicked in the course of MD simulations by switching between these two potential energy surfaces. The postdoctoral fellow will be involved in the implementation of this coupling strategy in STAMP, a MD code developed at the CEA/DAM, in collaboration with the developpers.

Activities

Molecular dynamics simulations
Electronic structure calculations (ground state and excited states)
Force Field Parameterization
Development / adaptation of a molecular dynamics code

Skills

The candidate should have a PhD in Computational Chemistry and a good experience in the application of theoretical methods for photochemical processes. The postdoctoral fellow will mainly use Time-Dependent DFT (TD-DFT) and Molecular Dynamics simulations. Experience in the Force Field parametrizations would be highly appreciated, and programming skills are expected.

Work Context

The work is part of the ANR "PHOTONASTIC". This work will be carried out within the “Theoretical chemistry and modeling” group, Institute of Chemistry for Life and Health Sciences (i-CLeHS), Chimie Paris Tech, 11 rue Pierre et Marie Curie, 75 005 Paris, France . Short-term missions will be expected at CEA-DAM-DIF, 91 Bruyères-Le-Châtel, France.

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