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MOLECULAR-DYNAMICS-NEWS  March 2010

MOLECULAR-DYNAMICS-NEWS March 2010

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Subject:

Ph-D thesis in computational chemistry

From:

Florent LOUIS <[log in to unmask]>

Reply-To:

Florent LOUIS <[log in to unmask]>

Date:

Thu, 18 Mar 2010 16:54:58 +0000

Content-Type:

text/plain

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Parts/Attachments

text/plain (66 lines)

Dear colleagues,

We are seeking a successful candidate for a Ph-D thesis whose subject is 
detailed below:

Thesis title: Impact of Boron on the {Cs-X-I-O-H} system through the 
transport inside the reactor coolant system (RCS) of a pressurised nuclear 
reactor

Abstract
The evaluation of the fission product releases outside in case of a severe 
accident occurring to a pressurised nuclear water reactor (PWR) is one of the 
missions of the IRSN (French Institute of Radioprotection and Nuclear Safety) 
which makes expertise on the nuclear and radiological risks.
Iodine is one of the main fission product (FP) studied due to its radiological 
consequences at short term cause by the volatile forms in the event of 
inhalation. Speciation and amount of iodine release are still investigated in 
order to reduce the remaining uncertainties. 
Transport of iodine through the RCS is still misunderstood. Thus, IRSN/DPAM 
has launched an international program coupling experiments and modelling 
(CHIP -  CHimie de l’Iode dans le circuit Primaire) whose objective is to identify 
and characterise the kinetics of reactions occurring in the gaseous phase of 
the RCS.  To be able to develop a predictive model of reactivity of iodine in 
the RCS, which will be integrated in the European computational tool of 
reference of simulation of severe accidents, called ASTEC, reaction 
mechanisms made up of a whole of elementary reactions must be established 
and associated to thermo-kinetic constants. The research work proposed is a 
part of this framework.
The results of PHEBUS-FP tests highlighted a strong impact of the nature of 
the control rods (governing the reactivity inside the nuclear reactor fuel) on 
iodine transport. The control rods made of boron carbide (B4C) are presumed 
to promote the formation of volatile iodine via an indirect role by trapping 
some specific fission products which are supposed to form refractory iodine 
molecules. One of these fission products is Caesium, which forms aerosols of 
CsI with iodine; if the caesium borates appear stable under the conditions of 
interest that would limit the possibilities of iodine/caesium interactions and 
thus could explain the strongest proportion of volatile iodine in PHEBUS-PF 
test with control rods in B4C.
The objective of the PhD is to study the gas-phase reactivity between boron 
and caesium using computational chemistry tools (ab initio/DFT). The stable 
forms of the boron species will be determined and the reactions involving 
boron and caesium will be characterized. These reactions will be therefore 
implemented in a reaction mechanism. Some severe accident scenarios will be 
simulated in order to calculate iodine speciation. The models will be compared 
to some experimental results coming from an international programme called 
CHIP. 

Contacts: 
• Laurent Cantrel – IRSN/DPAM/SEMIC, CE Cadarache, F-13115 Saint Paul lez 
Durance,  France, email: [log in to unmask], tel: (33)442199450
• Florent Louis – University of Lille 1, F-59655 Villeneuve d'Ascq, France, 
email: [log in to unmask], tel: (33)320336332

The PhD fellowship is funded by the French Institute of Radioprotection and 
Nuclear Safety (IRSN, http://www.irsn.fr/) and available for 3 years.
Start October 2010. 
Salary of the grant research: 1550 €/net per month.

Required Skills: Kinetics, Thermodynamics, Quantum Chemistry

Candidates must apply before May 7th by sending detailed curriculum, letter of 
motivation and references to Florent Louis and Laurent Cantrel

To join or leave the molecular-dynamics-news email list, go to:
http://www.jiscmail.ac.uk/lists/molecular-dynamics-news.html

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