[CPMD-list] [Off-Topic] Post-doctoral position

[Christian Simon]

Dear CPMD-users,

Sorry for posting off-topic.
Please find hereafter an announcement for a postdoctoral position.

Thanks a lot for broadcasting it.


Best regards,




Postdoctoral position :
Molecular modelling of proton transport in polymer-ionic liquids  
electrolytes for fuel-cells.

* Framework

Among the various fuel-cells types, those using proton conducting  
polymeric membranes (PEFMC) are promising
for several application fields, especially in vehicules.
Nevertheless, an important optimization work still needs to be  
conducted to improve life-time and yield.
Regarding the later, increasing electrical conductivity would be a  
great progress.
It is therefore crucial to understand conduction process and  
determine which
physical-chemical factors could influence it.

Our team is involved in a large network of laboratories (9  
laboratories spread in various universities)
with activities involving synthesis of new ionic liquids or polymers,  
physical-chemistry charaterization,
electrochemistry etc. This network supports a project called CLIPPAC
(Conducteurs Liquides Ioniques Protiques pour Piles à Combustibles)  
as a part of Pan-H (national action for Hydrogen).

*Tasks and goals

The functionalized fluorinated membrane bears acidic functions  
(polysulfones),
the counter cation being amines. As a first step, the ionic liquid to
study is the one resulting from the neutralization of trialkylamine  
by benzosulfone.
Our task is to elucidate the proton conduction mechanism in this  
media: is it purely diffusive,
is there any Grotthius-like mechanism ? What would impact it ?  
(spacer between polymer functions ? flexibility ?).
On the cation side, which factors are predominant to "tune"  
conductivity ? One is especially interested in difference with
the system obtained with dimethoxyethylamine.

*Profile

We would like to use a combination of classical and ab initio  
molecular dynamics to address the questions presented.
Knowledge of usual scientific computing environnement (Unix-Linux and  
Fortran or one other language) is mandatory.
The applicant should absolutely be a routine user of classical  
molecular dynamics and preferably
be familiar with Car-Parrinello or equivalent ab initio simulations.
Typically, the tools used in our team are DL_POLY, CPMD and home-made  
codes.
Some knowledge of ionic liquids and/or super-acids and/or proton  
conduction will be appreciated.
The work will implie close collaboration with NMR specialists.

*Tools

Our team has its own computation facilities (workstations and a  
recent 32 processors cluster with low latency and broadband  
interconnect) and has access to national or international high- 
performance computing centers.

*Salary and duration

Depending on the applicant proficiencies and experience, the salary  
will range from 1800 Eur to 2200 Eur net/month.
The duration of the contract is one year, non-renewable.

*Contact

Please send curriculum vitae and recommendation letter.
--
Dr. Christian SIMON, Maitre de Conferences
Laboratoire LI2C-UMR7612                Bat. F74, piece 757
Universite Pierre et Marie Curie        Tel:+33.1.44.27.32.65
Case 51                                 Fax:+33.1.44.27.32.28
4 Place Jussieu
75252 Paris Cedex 05
France/Europe