Mr SOETENS Jean-christophe

Téléphone 05 40 00 22 42

Groupe de recherche Chimie Théorique et Modélisation

Statut Permanent

Poste Enseignant-chercheur

Batiment A12

Etage 3° Est

Contacter cette personne

Education

Following studies at the the Universities of Lille and Reims, I received my Ph.D. in 1996 from the University of Nancy I, where my advisors were Pr. Claude Millot and Pr. J.L. Rivail. Prior to joining the department of chemistry at the university Bordeaux in 1997, I was a postdoctoral fellow at the Institut für Theoretische Chemie of Düsseldorf with Dr. Georg Jansen. I obtained the accreditation to supervise researches in 2005 and was appointed Full Professor in 2009.

Research Interests

My research interests focus on the use of computer simulation methods to describe the structural, thermodynamic and dynamic properties of condensed phases : polar molecular fluids, ionic solutions, molecular crystals... I am also interested in the development of potential energy function, including models making use of polarisability to take explicitly into account non additive effects such as polarization.

Teaching

Lectures, seminars and posters

Publications

Siwaipram, S., Bopp, P.A., Ponchai, P., Soetens, J.C., Hasegawa, J.y., Schmid, R., Bureekaew, S. (2022). MD studies of methanol confined in the metal-organic framework MOF MIL-88B-Cl. In Journal of Molecular Liquids (Vol. 359, p. 119252). https://doi.org/10.1016/j.molliq.2022.119252

Siwaipram, S., Bopp, P.A., Keupp, J., Pukdeejorhor, L., Soetens, J.C., Bureekaew, S., Schmid, R. (2021). Molecular Insight into the Swelling of a MOF: A Force-Field Investigation of Methanol Uptake in MIL-88B(Fe)-Cl. In Journal of Physical Chemistry C (Vol. 125, Issue 23, p. 12837-12847). https://doi.org/10.1021/acs.jpcc.1c01033

Siwaipram, S., Bopp, P.A., Soetens, J.C., Schmid, R., Bureekaew, S. (2019). Development of a MOF-FF-compatible interaction model for liquid methanol and Cl⁻ in methanol. In Journal of Molecular Liquids (Vol. 285, p. 526-534). https://doi.org/10.1016/j.molliq.2019.04.068

Pefoute, E., Martin-Gondre, L., Ollivier, J., Soetens, J.C., Russina, M., Desmedt, A. (2017). Modeling the THF clathrate hydrate dynamics by combining molecular dynamics and quasi-elastic neutron scattering. In Chemical Physics (Vol. 496, p. 24-34). https://doi.org/10.1016/j.chemphys.2017.09.006

Marchand, G., Soetens, J.C., Jacquemin, D., Bopp, P.A. (2015). Effect of the cation model on the equilibrium structure of poly-L-glutamate in aqueous sodium chloride solution. In Journal of Chemical Physics (Vol. 143, Issue 22, p. 224505). https://doi.org/10.1063/1.4937156

Posligua, V., Urbina, A.S., Rincón, L., Soetens, J.C., Méndez, M.A., Zambrano, C.H., Torres, F.J. (2015). Theoretical evaluation of metal-functionalized rccc R-pyrogallol[4]arenes as media for molecular hydrogen storage. In Computational and Theoretical Chemistry (Vol. 1073, p. 75-83). https://doi.org/10.1016/j.comptc.2015.08.017

Soetens, J.C., Bopp, P.A. (2015). Water-Methanol Mixtures: Simulations of Mixing Properties over the Entire Range of Mole Fractions. In Journal of Physical Chemistry B (Vol. 119, Issue 27, p. 8593-8599). https://doi.org/10.1021/acs.jpcb.5b03344

Ahmad, N., Adnan, R., Soetens, J.C., Millot, C. (2012). Molecular dynamics simulations of liquid isoquinoline as a function of temperature. In Chemical Physics (Vol. 407, p. 29-38). https://doi.org/10.1016/j.chemphys.2012.08.016

Pefoute, E., Kemner, E., Soetens, J.C., Russina, M., Desmedt, A. (2012). Diffusive motions of molecular hydrogen confined in THF clathrate hydrate. In Journal of Physical Chemistry C (Vol. 116, Issue 32, p. 16823-16829). https://doi.org/10.1021/jp3008656

Soetens, J.C., Ahmad, N., Adnan, R., Millot, C. (2012). Molecular dynamics simulations of quinoline in the liquid phase. In Journal of Physical Chemistry B (Vol. 116, Issue 19, p. 5719-5728). https://doi.org/10.1021/jp300103b

Millot, C., Soetens, J.C., Ahmad, N., Adnan, R. (2011). Molecular simulation of unusual dynamical properties of quinoline in liquid phase. In EPL (Vol. 96, Issue 4, p. 43002). https://doi.org/10.1209/0295-5075/96/43002

Desmedt, A., Soetens, J.C., Prager, M., Russina, M., Ollivier, J. (2011). Dynamics of methyl iodide clathrate hydrate, investigated by MD simulations and QENS experiments. In Journal of Physical Chemistry C (Vol. 115, Issue 26, p. 12689-12701). https://doi.org/10.1021/jp110971h

Vyalov, I., Kiselev, M., Tassaing, T., Soetens, J.C., Federov, M., Damay, P., Idrissi, A. (2011). Reorientation relaxation in supercritical ammonia. In Journal of Molecular Liquids (Vol. 159, Issue 1, p. 31-37). https://doi.org/10.1016/j.molliq.2010.09.012

Tassaing, T., Soetens, J.C., Vyalov, I., Kiselev, M., Idrissi, A. (2010). Supercritical ammonia: A molecular dynamics simulation and vibrational spectroscopic investigation. In Journal of Chemical Physics (Vol. 133, Issue 21, p. 214505). https://doi.org/10.1063/1.3506868

Vyalov, I., Kiselev, M., Tassaing, T., Soetens, J.C., Idrissi, A. (2010). Investigation of the local structure in sub and supercritical ammonia using the nearest neighbor approach: A molecular dynamics analysis. In Journal of Physical Chemistry B (Vol. 114, Issue 46, p. 15003-15010). https://doi.org/10.1021/jp108701t

Harsányi, I., Pusztai, L., Soetens, J.C., Bopp, P.A. (2006). Molecular dynamics simulations of aqueous RbBr-solutions over the entire solubility range at room temperature. In Journal of Molecular Liquids (Vol. 129, Issue 1-2, p. 80-85). https://doi.org/10.1016/j.molliq.2006.08.005

Andanson, J.M., Bopp, P.A., Soetens, J.C. (2006). Relation between hydrogen bonding and intramolecular motions in liquid and supercritical methanol. In Journal of Molecular Liquids (Vol. 129, Issue 1-2, p. 101-107). https://doi.org/10.1016/j.molliq.2006.08.019

Canneaux, S., Soetens, J.C., Henon, E., Bohr, F. (2006). Accommodation of ethanol, acetone and benzaldehyde by the liquid-vapor interface of water: A molecular dynamics study. In Chemical Physics (Vol. 327, Issue 2-3, p. 512-517). https://doi.org/10.1016/j.chemphys.2006.05.033

Besnard, M., Tassaing, T., Danten, Y., Andanson, J.M., Soetens, J.C., Cansell, F., Loppinet-Serani, A., Reveron, H., Aymonier, C. (2006). Bringing together fundamental and applied science: The supercritical fluids route. In Journal of Molecular Liquids (Vol. 125, Issue 2-3, p. 88-99). https://doi.org/10.1016/j.molliq.2005.05.010

Andanson, J.M., Soetens, J.C., Tassaing, T., Besnard, M. (2005). Hydrogen bonding in supercritical tert-butanol assessed by vibrational spectroscopies and molecular-dynamics simulations. In Journal of Chemical Physics (Vol. 122, Issue 17, p. 174512). https://doi.org/10.1063/1.1886730

Ferlat, G., Soetens, J.C., Miguel, A.S., Bopp, P.A. (2005). Combining extended x-ray absorption fine structure with numerical simulations for disordered systems. In Journal of Physics Condensed Matter (Vol. 17, Issue 5 SPEC. ISS.). https://doi.org/10.1088/0953-8984/17/5/015

Lalanne, P., Andanson, J.M., Soetens, J.C., Tassaing, T., Danten, Y., Besnard, M. (2004). Hydrogen bonding in supercritical ethanol assessed by infrared and raman spectroscopies. In Journal of Physical Chemistry A (Vol. 108, Issue 18, p. 3902-3909). https://doi.org/10.1021/jp0309466

Soetens, J.C., Rice, W.R., Brunaud, G., Desmedt, A., Guillaume, F. (2003). MD simulation of the dynamics of chlorocyclohexane guest molecules in the thiourea inclusion compound. In Chemical Physics (Vol. 292, Issue 2-3, p. 201-216). https://doi.org/10.1016/S0301-0104(03)00203-9

Pusztai, L., Soetens, J.C., Bopp, P.A. (2003). The static dielectric constant and molecular geometries in ambient water studied by reverse Monte Carlo simulations. In Physica A: Statistical Mechanics and its Applications (Vol. 323, p. 42-50). https://doi.org/10.1016/S0378-4371(02)01992-1

Desmedt, A., Soetens, J.C., Guillaume, F., Lechner, R.E., Dianoux, A.J. (2002). A combined MD-IQNS investigation of rotational disorder of guest molecules in thiourea inclusion compounds. In Applied Physics A: Materials Science and Processing (Vol. 74, Issue SUPPL.II). https://doi.org/10.1007/s003390201380

Ferlat, G., San Miguel, A., Jal, J.F., Soetens, J.C., Bopp, P.A., Hazemann, J.L., Testemale, D., Daniel, I. (2002). The quest for ion pairing in supercritical aqueous electrolytes. In Journal of Molecular Liquids (Vol. 101, Issue 1-3, p. 127-136). https://doi.org/10.1016/S0167-7322(02)00087-9

Ferlat, G., San Miguel, A., Soetens, J.C., Bopp, P.A. (2002). Structural disorder in supercritical aqueous ionic solutions as seen by MD-EXAFS. In High Pressure Research (Vol. 22, Issue 2, p. 399-401). https://doi.org/10.1080/08957950212820

Soetens, J.C., Millot, C., Maigret, B., Bakó, I. (2001). Molecular dynamics simulation and x-ray diffraction studies of ethylene carbonate, propylene carbonate and dimethyl carbonate in liquid phase. In Journal of Molecular Liquids (Vol. 92, Issue 3, p. 201-216). https://doi.org/10.1016/S0167-7322(01)00192-1

Ferlat, G., San Miguel, A., Jal, J.F., Soetens, J.C., Bopp, P.A., Daniel, I., Guillot, S., Hazemann, J.L., Argoud, R. (2001). Hydration of the bromine ion in a supercritical 1:1 aqueous electrolyte. In Physical Review B - Condensed Matter and Materials Physics (Vol. 63, Issue 13, p. 1342021-1342029). https://doi.org/10.1103/physrevb.63.134202

Soetens, J.C., Desmedt, A., Guillaume, F., Harris, K.D.M. (2000). Molecular dynamics simulation study of cyclohexane guest molecules in the cyclohexane/thiourea inclusion compound. In Chemical Physics (Vol. 261, Issue 1-2, p. 125-135). https://doi.org/10.1016/S0301-0104(00)00240-8

Dehez, F., Soetens, J.C., Chipot, C., Ángyán, J.G., Millot, C. (2000). Determination of distributed polarizabilities from a statistical analysis of induction energies. In Journal of Physical Chemistry A (Vol. 104, Issue 6, p. 1293-1303). https://doi.org/10.1021/jp9930189

Richardi, J., Fries, P.H., Soetens, J.C. (2000). Generalized self-consistent mean-field theory for fluids of molecules with distributed polarizabilities: Comparisons with computer simulations. In Journal of Molecular Liquids (Vol. 88, Issue 2-3, p. 209-228). https://doi.org/10.1016/S0167-7322(00)00141-0

Soetens, J., Jansen, G., Millot, C. (1999). Molecular dynamics simulation of liquid CCl4 with a new polarizable potential model. In Molecular Physics (Vol. 96, Issue 7, p. 1003-1012). https://doi.org/10.1080/00268979909483042

Soetens, J.C., Millot, C., Hoang, P.N.M., Girardet, C. (1998). Molecular dynamics simulation of polarizable ice adlayers on MgO(100). In Surface Science (Vol. 419, Issue 1, p. 48-61). https://doi.org/10.1016/S0039-6028(98)00789-4

Soetens, J.C., Martins, M.T.C., Millot, C.C. (1998). Research note: Static dielectric constant of the polarizable NCC water model. In Molecular Physics (Vol. 94, Issue 3, p. 577-579). https://doi.org/10.1080/002689798168097

Soetens, J.C., Millot, C., Maigret, B. (1998). Molecular dynamics simulation of Li⁺BF4^- in ethylene carbonate, propylene carbonate, and dimethyl carbonate solvents. In Journal of Physical Chemistry A (Vol. 102, Issue 7, p. 1055-1061). https://doi.org/10.1021/jp972457+

Millot, C., Soetens, J.C., Martins Costa, M.T.C., Hodges, M.P., Stone, A.J. (1998). Revised anisotropic site potentials for the water dimer and calculated properties. In Journal of Physical Chemistry A (Vol. 102, Issue 4, p. 754-770). https://doi.org/10.1021/jp972578+

Soetens, J.C., Millot, C., Chipot, C., Jansen, G., Ángyán, J.G., Maigret, B. (1997). Effect of polarizability on the potential of mean force of two cations. The guanidimum-guanidinium ion pair in water. In Journal of Physical Chemistry B (Vol. 101, Issue 50, p. 10910-10917). https://doi.org/10.1021/jp972113j

Millot, C., Soetens, J.C., Martins Costa, M.T.C. (1997). Static dielectric constant of the polarizable stockmayer fluid. Comparison of the lattice summation and reaction field methods. In Molecular Simulation (Vol. 18, Issue 6, p. 367-383). https://doi.org/10.1080/08927029708024131

Soetens, J.C., Millot, C. (1995). Effect of distributing multipoles and polarizabilities on molecular dynamics simulations of water. In Chemical Physics Letters (Vol. 235, Issue 1-2, p. 22-30). https://doi.org/10.1016/0009-2614(95)00090-Q