From postmaster-at-dl.ac.uk Sun May 17 05:09:13 2009 Received: from mserv9.dl.ac.uk (mserv9.dl.ac.uk [148.79.80.67]) by physmail.rutgers.edu (8.13.8+Sun/8.13.8) with ESMTP id n4H993In018786 for ; Sun, 17 May 2009 05:09:10 -0400 (EDT) X-DL-MFrom: X-DL-Connect: Received: from cselnx9 (cselnx9.dl.ac.uk [193.62.112.177]) by mserv9.dl.ac.uk (8.13.1/8.13.1) with ESMTP id n4H8sndT004103; Sun, 17 May 2009 09:54:49 +0100 Message-ID: <14476116.1242550283680.JavaMail.xyg-at-cselnx9> Date: Sun, 17 May 2009 09:51:23 +0100 (BST) Mime-Version: 1.0 Content-Transfer-Encoding: 7bit Subject: [ PSI-K ] A postdoctoral position is available at Aix-Marseille I University (Marseille, France), Laboratory of Chemistry, Theoretical Chemistry Group. From: "PSI-K" To: "PSI-K" Content-Type: text/html X-Greylist: Sender IP whitelisted, not delayed by milter-greylist (mserv9.dl.ac.uk [148.79.80.67]); Sun, 17 May 2009 09:54:56 +0100 (BST) X-CCLRC-SPAM-report: -0.069 : AWL,BAYES_00,HTML_10_20,HTML_MESSAGE,HTML_MIME_NO_HTML_TAG,MIME_HTML_ONLY X-Spam-Checked: Spamassassin version 3.1.8, by Rutgers Physics X-Spam-Score: -1.0, tests=AWL,BAYES_00,HTML_MESSAGE,HTML_MIME_NO_HTML_TAG,MIME_HTML_ONLY X-Scanned-By: MIMEDefang 2.64 on 128.6.228.213 Status: R X-Status: X-Keywords: An announcement has been added in the "PSI-K" site at PSI-K (http://cselnx9.dl.ac.uk:8080/portal)


Subject: A postdoctoral position is available at Aix-Marseille I University (Marseille, France), Laboratory of Chemistry, Theoretical Chemistry Group.

Category: Job

From: Pascal Boulet

Date: 17-May-2009 09:51

Message:

Title: Classical Monte Carlo (MC) and molecular dynamics (MD) simulations of the adsorption of dioxin molecules into porous materials.

website of the group: http://sites.univ-provence.fr/lcp-ct

Duration: one year, starting November 1st, 2009
Gross salary: 2379 euros per month (tax: 18-20%)

Deadline for application: September 10th, 2009

Candidates' profile:
The candidate should have a PhD thesis in computational chemistry or physics with expertise in the MC and MD methods. Skills in ab initio/DFT calculations and computer programming languages (e.g., C, Fortran, python, perl,...) are an asset.

Conditions: no condition on nationality and age.

Contact: send CV (with list of publications) + recommandation letter(s) to Dr. Pascal Boulet: pascal.boulet-at-univ-provence.fr


Subject: dioxins are a family of poisonous molecules that counts several hundreds of molecules. Only about 10 to 20 of those molecules are extremely toxic. Dioxins are derivatives of furan (C4H4O) and dioxin (C4H4O2) molecules (polychlorodibenzofuran and polychlorodibenzo-para-dioxin). Their high stability with temperature make them difficult to destroy and they are formed as a by-product during , e.g., manufacture of organic molecules and waste incineration. A group of experimentalists in the Laboratory of Chemistry is designing a new setup to trap in porous materials and analyze dioxins on-the-fly. The actual difficulty is to find the best adsorbant for the molecules.
On a theoretical point of view our goal is to provide experimentalists with insights into the mecanism of adsorption of the dioxins, the interactions adsorbate-porous materials and possibly, the ways to improve adsorbants. The porous media currently used are mostly aluminosilicates (zeolites) with large pore size, but other materials (e.g., MOF) can be investigated.
The research fellow will work on the MC and MD simulations of the adsorption of dioxins. He will use the programs available in the Theoretical Chemistry Group (LAMMPS, DLPOLY, Materials Studio, Towhee, Music) or any other softwares he may consider as useful for the project. He will have access to local computing facilities as well as those provided by the CINES (National Computational Centre of the Ministry of Research and Education, Montpellier, France). He will work in  close interaction with the group of experimentalists, in particular with PhD students currently working on the project.




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