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University Professor

I. By the way

Courses & Training Teachings & Responsibilities Courses & Training

• 6/1993: PhD in Solid State Physics (Louis Pasteur University, Strasbourg).
  Thesis: Electronic and magnetic properties of iron impurities in transition metals and metal multilayers with hexagonal structure
  Jury: Enrico Clementi, Emile Daniel, Hugues Dreyssé, Christiane Koenig, Gérard Krill
• 09/1993-09/1995 : Post-Doc (Computational Nanotechnology Lab, Michigan State University, USA)
  Hydrogen embrittlement of TiAl alloys (NASA contract), aggregation and fragmentation phenomena in ferrofluids, growth mechanisms of multi-sheet carbon nanotubes.
• 09/1995-09/2001 : Research Fellow at CNRS (Glass Laboratory, Montpellier)
  Physicochemical properties of glasses (amorphous silica, model glasses). Development of a method and a calculation code for the determination of the thermal conductivity of materials by non-equilibrium molecular dynamics (method used in Materials Studio among others).
  Head of the "Modelling" team (5 permanent researchers) from 1999 to 2001.
• 06/01/1999 : Habilitation to Supervise Research
  Study by numerical simulation of the physical properties of different types of materials
  Jury: Patrick Bernier, Hugues Dreyssé, Alain Fuchs, Philip Gaskell, Rémi Jullien, Jean-François Sadoc, David Tomanek
• 09/2001-08/2009 : University Professor^2ndC (Lab. Condensed Matter Physical Chemistry, UM2) – CNU 33
• 09/2009-08/2018 : University Professor 1^èreC (ICGM, UM) – CNU 33
  Head of the MESO team (3 permanent researchers + 1 PrEm) from 2013 to 2018.
• 09/2018-11/2019 : University Professor 1^stC (ICGM, UM) – CNU 31
• 12/2019-present: University Professor Exceptional Class 1 (ICGM, UM) – CNU 31
  Physicochemical properties of chalcogenide glasses (GeS2), stability of Si-based intermetallic phases, thermoelectric properties of zinc antimonides and Heusler phases (NiTiSn, Fe2VAl).

Teachings & Responsibilities

• Teachings from: calculus (L1-S1), solid state chemistry (L2-S1, L3-S2), numerical methods (M1-S1), electronic/mechanical properties of materials (M1-S2), quantum mechanics and numerical calculation techniques (M1-S2), thermoelectricity (M2-S1)
• Responsible or co-responsible for 6 teaching UEs (including one of 800 students since 2013).
• Responsible for the Master "Chemistry and Materials Sciences for Energy and Sustainable Development" (M1+M2) from 2008 to 2018 (50 students/year).
• Head of Human Resources at the Department of Chemistry at the University of Montpellier from 2014 to 2018

Ii. Research activities

Three examples of landmark work

Growth mechanism of multi-sheet nanotubes by ab initio molecular dynamics (lip-lip interaction)
[PRL 79, 2065 (1997)]

Schematic diagram of a method for calculating the thermal conductivity of glasses by non-equilibrium molecular dynamics.
[PRB 59, 13707 (1999)]

Evolution of the gap of the thermoelectric material Fe₂VAl as a function of the concentration of defects by DFT
calculations[Mat. Today Phys. 13, 100203 (2020)]

Research themes Collaborations & Contracts Research themes

• Materials modeling, classical molecular dynamics and ab initio, structure-physical properties relationship (electronic, vibrational, mechanical)
• Application to: thermoelectric materials, chalcogenide glasses, oxide glasses, carbon nanotubes, ferrofluids, intermetallic alloys

Patents

• Procedure and Container for a Planned Delivery of an Active Substance (Eur Pat Appl 780154 (1997))
  • Inventors: Peter Borrmann, Philippe Jund, Seong Gon Kim, David Tomanek
  • Country where Patent was Filed : Germany
  • German Patent Number: DE 196 06 804 A1
  • Michigan State University Invention Disclosure Number: 95-071
  • Main Purpose : Programmed delivery of cancer drugs to tumor areas

The object of the patent is the inclusion of a ring of magnetic nanoparticles (ferrofluid) in a vesicle containing an active ingredient. This vesicle is injected into the human body (blood or lymphatic network) and a local magnetic field is applied to the site of the condition (tumors, pain, hematomas,… etc…). Under the action of the field, the ring of nanoparticles splits, orients itself along the field and breaks the membrane of the vesicle thus releasing the active ingredient at the precise site of the disease.

• Patent B13260 "Seebeck effect thermoelectric device" in the process of filing: This patent resulting from the CIFRE thesis of Jérémy Guazzagaloppa relates to the invention of a porous thermoelectric material having, at 20 ° C and atmospheric pressure, a thermal conductivity less than 100 mW / (m.K) and an electrical conductivity between 20 S/m and 105 S/m.

Calculation code

Development and publication of the RINGS (Rigorous Investigation of Networks Generated using Simulations) calculation code under a free license CeCILL-B held by Montpellier 2 University.
http://rings-code.sourceforge.net: Collaborations & Contracts

Contracts as holders:

• Project "THERmoelectric MATERIALS SILiciures COMposites for thermo-generators" (MATHERSILCOM: 2010) as part of the " Interdisciplinary Energy Program " of the CNRS.
  Partner: ONERA.
• CIFRE Total-Hutchinson contract (2011-2014)
  Thesis of Kinga Niedziolka "Improving the thermoelectric properties of materials via numerical simulations. The case of zinc antimonides »
• CIFRE Total-Hutchinson contract (2013-2016)
  Thesis of Romain Pothin "Synthesis, characterization and shaping of new thermoelectric materials based on ZnSb"
• CIFRE Total-TMS contract (2014-2017)
  Thesis of Jonathan Séverin "Determination of the thermal conductivity of materials by a molecular simulation approach"
• CIFRE Total-Hutchinson contract (2017-2020)
  Thesis of Jérémy Guazzagaloppa "Thermal superinsulators with integrated thermoelectric properties"
• Collaboration contract with IMDEA-Energy Madrid (2017)
  Partner: Patricia Horcajada
• Collaboration agreement with the German Aerospace Center (02-07/2018)
  Partner: Johannes de Boor

Contract as co-bearer:

• Inter-Carnot Project 2017 – Occitanie Region Project 2018 "Heat transport in disordered systems: a computational study" (DECATRAN: 2018-2022).
  Partner: Laurent Chaput (LEMTA, ICEEL, Nancy)
  Thesis of Mbaye Ndour "Determination by ab initio calculations of heat transport in disordered environments"

Contracts as local coordinator:

• ANR project "Custom p-type manganese silicides for eco-compatible high-performance thermoelectric materials" (PHIMS: 2012-2016).
  Partners: ICMCB-CNRS (carrier), CEA-LITEN, HBOB
• ANR project "Low Cost Thermoelectric Heusler Alloys" (LoCoThermH: 2018-2022).
  Partner: ICMPE Thiais (carrier)

Partner contracts:

• ANR JCJC project "New thermoelectric materials: antimonides and tellurides of the structural type Th3P4" (THERMEL : 2006-2010)
  Partner : CNRS
• ANR project "Nanostructuring of multifunctional antimonides for microsystems" (NANOMICROSTIL: 2007-2010).
  Partner: CEA

Ministerial doctoral contracts:

• Didier Caprion (01/10/1995-07/07/1998) : 50% (Co-supervisor: Rémi Jullien) "Study of model glasses by molecular dynamics: structure and dynamics "
• Michael Rarivomanantsoa (01/10/1998 – 11/12/2001): 50% (Co-supervisor: Rémi Jullien) " Silica-based glass surfaces by classical molecular dynamics "
• Emmanuel Sunyer (01/10/2000-10/07/2003) : 100% " The diffusion of sodium in amorphous silica: study by classical molecular dynamics "
• Sébastien Blaineau (01/10/2002-10/11/2005) : 100% "Physico-chemical properties of chalcogenide glasses GeS 2 and xNa 2 S-(1-x)GeS₂: a study by molecular dynamics ab initio"
• Sébastien Le Roux (01/10/2005-11/07/2008): 100% "Study by ab-initio molecular dynamics of chalcogenide glasses GeS 2 and (M₂S)0. ₃₃(GeS₂)_0.66 M=Na,Ag »
• Subrahmanyam Bandaru (01/10/2014-24/11/2017) : 50% (Co-supervisor: Florence Rouessac) « Design of new Heusler-type thermoelectric materials : application to Fe₂VAl »
• Shoeb Athar (01/10/2022-): 50% (Co-supervisor: Naseem Ramsahye) " Accelerated discovery of efficient thermoelectric materials using a novel machine learning approach "

Iii. Scientific production