In a few words

Carlos Nieto-Draghi (b. 1975) completed a Chemical Engineer degree at the Simón Bolívar University (Caracas, Venezuela) followed by a DEA and Ph.D. in Chemical Engineer and Processes at the Rovira i Virgili Univesrity (Tarragona, Sapin) in 2003 on the relationship between local structure and transport properties of aqueous solutions of organic solvents using molecular simulation techniques. Since 2005 he joined the Thermodynamic and Molecular Simulation Department of IFP Energies nouvelles as a R&I engineer in charge of the development of Multi-Scale simulation techniques to predict physico-chemical properties of fluids of industrial interest. He has participated as a contributor in the development of a general purpose molecular dynamics code (Newton) and Monte Carlo “Gibbs” code. He has published about 50 publications in peer reviewed international journals.

Research subjects
Estimation of the thermophysical properties of fluids of industrial interest in the fluid phase and in confinement
Development of descriptors for the characterization of porous materials

-DIRAC (Diffusion Reaction and Adsorption in Confined media) 

-Viscosity at extreme conditions

-TransMET: Transport of electrolytes by coarse-grain models for industrial applications. ANCRE project (SdBE) in collaboration with Bernard Rousseau from Institute of Physical Chemistry CNRS/Université Paris Sud

-ChesDens: In search of new adsorbents for the selective capture of CO2: from high-throughput screening to the development of structure-property models. Projet ANR-13-SEED-0001 in collaboration with the MADIREL Laboratory (UMR 7246), Aix-Marseille University and Charles Gerhardt Institute at Montpellier

  1. Liu, L., Nieto-Draghi, C., Lachet, V., Heidaryan, E., Aryana, S.A. Bridging confined phase behavior of CH4-CO2 binary systems across scales (2022) Journal of Supercritical Fluids, 189, art. no. 105713, Cited 2 times. DOI: 10.1016/j.supflu.2022.105713
  2. Zaafouri, Z., Batôt, G., Nieto-Draghi, C., Coasne, B., Bauer, D. Impact of adsorption kinetics on pollutant dispersion in water flowing in nanopores: A Lattice Boltzmann approach to stationary and transient conditions. (2022) Advances in Water Resources, 162, art. no. 104143, . Cited 2 times. DOI: 10.1016/j.advwatres.2022.104143
  3. Plassard, L., Mouret, A., Nieto-Draghi, C., Dalmazzone, C., Langevin, D., Argillier, J.-F. Impact of Electrolytes on Produced Water Destabilization. (2022) Energy and Fuels, 36 (3), pp. 1271-1282. Cited 1 time. DOI: 10.1021/acs.energyfuels.1c02490
  4. Gantzer, P., Creton, B., Nieto-Draghi, C. Comparisons of Molecular Structure Generation Methods Based on Fragment Assemblies and Genetic Graphs. (2021) Journal of Chemical Information and Modeling, 61 (9), pp. 4245-4258. Cited 2 times. DOI: 10.1021/acs.jcim.1c00803
  5. Steinmetz, D., Arriola González, K.R., Lugo, R., Verstraete, J., Lachet, V., Mouret, A., Creton, B., Nieto-Draghi, C. Experimental and Mesoscopic Modeling Study of Water/Crude Oil Interfacial Tension. (2021) Energy and Fuels, 35 (15), pp. 11858-11868. Cited 4 times. DOI: 10.1021/acs.energyfuels.1c00834
  6. Zaafouri, Z., Batôt, G., Nieto-Draghi, C., Rotenberg, B., Bauer, D., Coasne, B. Lattice Boltzmann method for adsorption under stationary and transient conditions: Interplay between transport and adsorption kinetics in porous media. (2021) Physical Review E, 104 (1), art. no. 015314, . Cited 5 times. DOI: 10.1103/PhysRevE.104.015314
  7. Ciantar, M., Trinh, T.T., Michel, C., Sautet, P., Mellot-Draznieks, C., Nieto-Draghi, C. Impact of Organic Templates on the Selective Formation of Zeolite Oligomers. (2021) Angewandte Chemie - International Edition, 60 (13), pp. 7111-7116. Cited 6 times. DOI: 10.1002/anie.202014027
  8. Zaafouri, Z., Bauer, D., Batôt, G., Nieto-Draghi, C., Coasne, B. Cooperative Effects Dominating the Thermodynamics and Kinetics of Surfactant Adsorption in Porous Media: From Lateral Interactions to Surface Aggregation. (2020) Journal of Physical Chemistry B, 124 (47), pp. 10841-10849. Cited 3 times. DOI: 10.1021/acs.jpcb.0c08226
  9. Sobecki, N., Wang, S., Ding, D.Y., Nieto-Draghi, C., Wu, Y.-S. A Multi-Scale Modeling of Confined Fluid: from Nanopore to Unconventional Reservoir Simulation. (2020) Journal of Petroleum Science and Engineering, 193, art. no. 107364, . Cited 4 times. DOI: 10.1016/j.petrol.2020.107364
  10. Gantzer, P., Creton, B., Nieto-Draghi, C. Inverse-QSPR for de novo Design: A Review. (2020) Molecular Informatics, 39 (4), art. no. 1900087, . Cited 22 times. DOI: 10.1002/minf.201900087
  11. Sobecki, N., Nieto-Draghi, C., Di Lella, A., Ding, D.Y. Phase behavior of hydrocarbons in nano-pores. (2019) Fluid Phase Equilibria, 497, pp. 104-121. Cited 25 times. DOI: 10.1016/j.fluid.2019.05.025
  12. Nieto-Draghi, C., Rousseau, B. Thermodynamically Consistent Force Field for Coarse-Grained Modeling of Aqueous Electrolyte Solution. (2019) Journal of Physical Chemistry B, 123 (10), pp. 2424-2431. Cited 6 times. DOI: 10.1021/acs.jpcb.8b11190
  13. Simonnin, P., Marry, V., Noetinger, B., Nieto-Draghi, C., Rotenberg, B. Mineral- and Ion-Specific Effects at Clay-Water Interfaces: Structure, Diffusion, and Hydrodynamics. (2018) Journal of Physical Chemistry C, 122 (32), pp. 18484-18492. Cited 26 times. DOI: 10.1021/acs.jpcc.8b04259
  14. Steinmetz, D., Creton, B., Lachet, V., Rousseau, B., Nieto-Draghi, C. Simulations of Interfacial Tension of Liquid-Liquid Ternary Mixtures Using Optimized Parametrization for Coarse-Grained Models.  (2018) Journal of Chemical Theory and Computation, 14 (8), pp. 4438-4454. Cited 6 times. DOI: 10.1021/acs.jctc.8b00357
  15. Creton, B., Nieto-Draghi, C., de Bruin, T., Lachet, V., El Ahmar, E., Valtz, A., Coquelet, C., Lasala, S., Privat, R., Jaubert, J.-N. Thermodynamic study of binary systems containing sulphur dioxide and nitric oxide: Measurements and modelling. (2018) Fluid Phase Equilibria, 461, pp. 84-100. Cited 3 times. DOI: 10.1016/j.fluid.2017.12.036
  16. Simonnin, P., Noetinger, B., Nieto-Draghi, C., Marry, V., Rotenberg, B. Diffusion under Confinement: Hydrodynamic Finite-Size Effects in Simulation. (2017) Journal of Chemical Theory and Computation, 13 (6), pp. 2881-2889. Cited 62 times. DOI: 10.1021/acs.jctc.7b00342
  17. Jeffroy, M., Nieto-Draghi, C., Boutin, A. New Molecular Simulation Method to Determine Both Aluminum and Cation Location in Cationic Zeolites. (2017) Chemistry of Materials, 29 (2), pp. 513-523. Cited 19 times. DOI: 10.1021/acs.chemmater.6b03011
  18. Ciantar, M., Mellot-Draznieks, C., Nieto-Draghi, C. A Kinetic Monte Carlo Simulation Study of Synthesis Variables and Diffusion Coefficients in Early Stages of Silicate Oligomerization. (2015) Journal of Physical Chemistry C, 119 (52), pp. 28871-28884. Cited 13 times. DOI: 10.1021/acs.jpcc.5b07605
  19. Nieto-Draghi, C., Fayet, G., Creton, B., Rozanska, X., Rotureau, P., De Hemptinne, J.-C., Ungerer, P., Rousseau, B., Adamo, C. A General Guidebook for the Theoretical Prediction of Physicochemical Properties of Chemicals for Regulatory Purposes. (2015) Chemical Reviews, 115 (24), pp. 13093-13164. Cited 100 times. DOI: 10.1021/acs.chemrev.5b00215
  20. Jover, J.F., Müller, E.A., Haslam, A.J., Galindo, A., Jackson, G., Toulhoat, H., Nieto-Draghi, C. Aspects of asphaltene aggregation obtained from coarse-grained molecular modeling. (2015) Energy and Fuels, 29 (2), pp. 556-566. Cited 21 times. DOI: 10.1021/ef502209j
  21. Ramírez-Gutiérrez, D., Nieto-Draghi, C., Pannacci, N., Castro, L.V., Álvarez-Ramírez, F., Creton, B. Surface photografting of acrylic acid on poly(dimethylsiloxane). Experimental and dissipative particle dynamics studies. (2015) Langmuir, 31 (4), pp. 1400-1409. Cited 12 times. DOI: 10.1021/la503694h
  22. Nieto-Draghia, C., Pérez-Pelliterob, J. Modeling of zeolitic-like hybrid materials for gas separation. In (2015) Metal-Organic Frameworks: Materials Modeling Towards Potential Engineering Applications, pp. 380-418.
  23. Orozco, G.A., Nieto-Draghi, C., Mackie, A.D., Lachet, V. Equilibrium and transport properties of primary, Secondary and tertiary amines by molecular simulation [Propriétés d’équilibre et de transport d’amines primaires, Secondaires et tertiaires par simulation moléculaire]. (2014) Oil and Gas Science and Technology, 69 (5), pp. 833-849. Cited 7 times. DOI: 10.2516/ogst/2013144
  24. Jeffroy, M., Nieto-Draghi, C., Boutin, A. Molecular simulation of zeolite flexibility. (2014) Molecular Simulation, 40 (1-3), pp. 6-15. Cited 16 times. DOI: 10.1080/08927022.2013.840898
  25. Galvelis, R., Slater, B., Chaudret, R., Creton, B., Nieto-Draghi, C., Mellot-Draznieks, C. Impact of functionalized linkers on the energy landscape of ZIFs. (2013) CrystEngComm, 15 (45), pp. 9603-9612. Cited 24 times. DOI: 10.1039/c3ce41103f
  26. Orozco, G.A., Lachet, V., Nieto-Draghi, C., MacKie, A.D. A transferable force field for primary, secondary, and tertiary alkanolamines. (2013) Journal of Chemical Theory and Computation, 9 (4), pp. 2097-2103. Cited 24 times. DOI: 10.1021/ct301098s
  27. Creton, B., Nieto-Draghi, C., Pannacci, N. Prediction of surfactants' properties using multiscale molecular modeling tools: A review [Prédiction de propriétés des tensioactifs à l'aide d'outils de modélisation moléculaire: Une revue]. (2012) Oil and Gas Science and Technology, 67 (6), pp. 969-982. Cited 48 times. DOI: 10.2516/ogst/2012040
  28. Amrouche, H., Creton, B., Siperstein, F., Nieto-Draghi, C. Prediction of thermodynamic properties of adsorbed gases in zeolitic imidazolate frameworks. (2012) RSC Advances, 2 (14), pp. 6028-6035. Cited 39 times. DOI: 10.1039/c2ra00025c
  29. Orozco, G.A., Nieto-Draghi, C., MacKie, A.D., Lachet, V. Transferable force field for equilibrium and transport properties in linear and branched monofunctional and multifunctional amines. II. Secondary and tertiary amines. (2012) Journal of Physical Chemistry B, 116 (21), pp. 6193-6202. Cited 17 times. DOI: 10.1021/jp302972p
  30. Aquing, M., Ciotta, F., Creton, B., Féjean, C., Pina, A., Dartiguelongue, C., Trusler, J.P.M., Vignais, R., Lugo, R., Ungerer, P., Nieto-Draghi, C. Composition analysis and viscosity prediction of complex fuel mixtures using a molecular-based approach. (2012) Energy and Fuels, 26 (4), pp. 2220-2230. Cited 36 times. DOI: 10.1021/ef300106z
  31. Garcia-Ratés, M., De Hemptinne, J.-C., Avalos, J.B., Nieto-Draghi, C. Molecular modeling of diffusion coefficient and ionic conductivity of CO2 in aqueous ionic solutions. (2012) Journal of Physical Chemistry B, 116 (9), pp. 2787-2800. Cited 20 times. DOI: 10.1021/jp2081758
  32. Orozco, G.A., Nieto-Draghi, C., MacKie, A.D., Lachet, V. Transferable force field for equilibrium and transport properties in linear, branched, and bifunctional amines I. Primary amines. (2011) Journal of Physical Chemistry B, 115 (49), pp. 14617-14625. Cited 23 times. DOI: 10.1021/jp207601q
  33. Amrouche, H., Aguado, S., Pérez-Pellitero, J., Chizallet, C., Siperstein, F., Farrusseng, D., Bats, N., Nieto-Draghi, C. Experimental and computational study of functionality impact on sodalite-zeolitic imidazolate frameworks for CO2 separation. (2011) Journal of Physical Chemistry C, 115 (33), pp. 16425-16432. Cited 118 times. DOI: 10.1021/jp202804g
  34. Biscay, F., Chizallet, C., Creton, B., Fecant, A., Ferrando, N., Malfreyt, P., Nieto-Draghi, C., Raybaud, P., Rousseau, B., Ungerer, P. Molecular modeling finds its place in the industry: Examples of research aiming at the development of new materials, processes and chemical products in the field of energy and environment [La modélisation moléculaire s'invite dans l'industrie. Exemples de recherches pour le développement de matériaux, procédés et produits chimiques dans le domaine de l'énergie et de l'environnement]. (2011) Actualite Chimique, (353-354), pp. 66-73. Cited 3 times.
  35. Aguado, S., Bergeret, G., Pera-Titus, M., Moizan, V., Nieto-Draghi, C., Bats, N., Farrusseng, D. Guest-induced gate-opening of a zeolite imidazolate framework. (2011) New Journal of Chemistry, 35 (3), pp. 546-550. Cited 157 times. DOI: 10.1039/c0nj00836b
  36. Aguado, S., Nicolas, C.-H., Moizan-Baslé, V., Nieto, C., Amrouche, H., Bats, N., Audebrand, N., Farrusseng, D. Facile synthesis of an ultramicroporous MOF tubular membrane with selectivity towards CO2. (2011) New Journal of Chemistry, 35 (1), pp. 41-44. Cited 115 times. DOI: 10.1039/c0nj00667j
  37. Creton, B., De Bruin, T., Lachet, V., Nieto-Draghi, C. Extension of a charged anisotropic united atoms model to polycyclic aromatic compounds. (2010) Journal of Physical Chemistry B, 114 (19), pp. 6522-6530. Cited 14 times. DOI: 10.1021/jp101649g
  38. Pérez-Pellitero, J., Amrouche, H., Siperstein, F.R., Pirngruber, G., Nieto-Draghi, C., Chaplais, G., Simon-Masseron, A., Bazer-Bachi, D., Peralta, D., Bats, N. Adsorption of CO2, CH4, and N2 on zeolitic imidazolate frameworks: Experiments and simulations. (2010) Chemistry - A European Journal, 16 (5), pp. 1560-1571. Cited 325 times. DOI: 10.1002/chem.200902144
  39. Zabala, D., Nieto-Draghi, C., De Hemptinne, J.C., De López Ramos, A.L. Diffusion coefficient in CO/n-binary liquid mixture by molecular simulation. (2008) Journal of Physical Chemistry B, 112 (51), pp. 16610-16618. Cited 46 times. DOI: 10.1021/jp8042329
  40. Guevara-Carrion, G., Nieto-Draghi, C., Vrabec, J., Hasse, H. Prediction of transport properties by molecular simulation: Methanol and their mixture. (2008) Journal of Physical Chemistry B, 112 (51), pp. 16664-16674. Cited 110 times. DOI: 10.1021/jp805584d
  41. Ungerer, P., Lachet, V., Nieto, C., Perez-Pellitero, J., Bourasseau, E., Rousseau, B., Malfreyt, P. Fluid properties from molecular simulation for engineering applications. (2008) CHISA 2008 - 18th International Congress of Chemical and Process Engineering, 1 p.
  42. Abrioux, C., Coasne, B., Maurin, G., Henn, F., Boutin, A., Di Lella, A., Nieto-Draghi, C., Fuchs, A.H. A molecular simulation study of the distribution of cation in zeolites. (2008) Adsorption, 14 (4-5), pp. 743-754. Cited 33 times. DOI: 10.1007/s10450-008-9123-z
  43. Nieto-Draghi, C., Bocahut, A., Creton, B., Have, P., Ghoufi, A., Wender, A., Boutin, A., Rousseau, B., Normand, L. Optimisation of the dynamical behaviour of the anisotropic united atom model of branched alkanes: Application to the molecular simulation of fuel gasoline. (2008) Molecular Simulation, 34 (2), pp. 211-230. Cited 21 times. DOI: 10.1080/08927020801993370
  44. Nieto-Draghi, C., Bonnaud, P., Ungerer, P. Anisotropic united atom model including the electrostatic interactions of methylbenzenes. I. Thermodynamic and structural properties. (2007) Journal of Physical Chemistry C, 111 (43), pp. 15686-15699. Cited 46 times. DOI: 10.1021/jp0737146
  45. Nieto-Draghi, C., Bonnaud, P., Ungerer, P. Anisotropic united atom model including the electrostatic interactions of methylbenzenes. II. Transport properties. (2007) Journal of Physical Chemistry C, 111 (43), pp. 15942-15951. Cited 24 times. DOI: 10.1021/jp073715y
  46. Galliero, G., Nieto-Draghi, C., Boned, C., Avalos, J.B., Mackie, A.D., Baylaucq, A., Montel, F. Molecular dynamics simulation of acid gas mixtures: A comparison between several approximations. (2007) Industrial and Engineering Chemistry Research, 46 (15), pp. 5238-5244. Cited 38 times. DOI: 10.1021/ie061616l
  47. Ungerer, P., Nieto-Draghi, C., Rousseau, B., Ahunbay, G., Lachet, V. Molecular simulation of the thermophysical properties of fluids: From understanding toward quantitative predictions. (2007) Journal of Molecular Liquids, 134 (1-3 SPEC. ISS.), pp. 71-89. Cited 103 times. DOI: 10.1016/j.molliq.2006.12.019
  48. Bonnaud, P., Nieto-Draghi, C., Ungerer, P. Anisotropic united atom model including the electrostatic interactions of benzene. (2007) Journal of Physical Chemistry B, 111 (14), pp. 3730-3741. Cited 39 times. DOI: 10.1021/jp067695w
  49. Ungerer, P., Nieto-Draghi, C., Lachet, V., Wender, A., Di Lella, A., Boutin, A., Rousseau, B., Fuchs, A.H. Molecular simulation applied to fluid properties in the oil and gas industry. (2007) Molecular Simulation, 33 (4-5), pp. 287-304. Cited 28 times. DOI: 10.1080/08927020701245509
  50. Nieto-Draghi, C., De Bruin, T., Pérez-Pellitero, J., Bonet Avalos, J., MacKie, A.D. Thermodynamic and transport properties of carbon dioxide from molecular simulation. (2007) Journal of Chemical Physics, 126 (6), art. no. 064509, . Cited 79 times. DOI: 10.1063/1.2434960
  51. Nieto-Draghi, C., Ungerer, P., Rousseau, B. Optimization of the anisotropic united atoms intermolecular potential for n-alkanes: Improvement of transport properties. (2006) Journal of Chemical Physics, 125 (4), art. no. 044517, . Cited 50 times. DOI: 10.1063/1.2219114
  52. Nieto-Draghi, C., Hargreaves, R., Bates, S.P. Structure and dynamics of water in aqueous methanol. (2005) Journal of Physics Condensed Matter, 17 (45), pp. S3265-S3272. Cited 17 times. DOI: 10.1088/0953-8984/17/45/011
  53. Nieto-Draghi, C., MacKie, A.D., Avalos, J.B. Transport coefficients and dynamic properties of hydrogen sulfide from molecular simulation. (2005) Journal of Chemical Physics, 123 (1), art. no. 014505, . Cited 24 times. DOI: 10.1063/1.1949208
  54. Nieto-Draghi, C., Pérez-Pellitero, J., Avalos, J.B. Histogram reweighting method for dynamic properties. (2005) Physical Review Letters, 95 (4), art. no. 040603, . Cited 7 times. DOI: 10.1103/PhysRevLett.95.040603
  55. Nieto-Draghi, C., Valos, J.B., Rousseau, B. Computing the Soret coefficient in aqueous mixtures using boundary driven nonequilibrium molecular dynamics. (2005) Journal of Chemical Physics, 122 (11), art. no. 114503, . Cited 45 times. DOI: 10.1063/1.1863872
  56. López, X., Nieto-Draghi, C., Bo, C., Avalos, J.B., Poblet, J.M. Polyoxometalates in solution: Molecular dynamics simulations on the α-PW12O403- keggin anion in aqueous media. (2005) Journal of Physical Chemistry A, 109 (6), pp. 1216-1222. Cited 87 times. DOI: 10.1021/jp046862u
  57. Nieto-Draghi, C., Àvalos, J.B., Contreras, O., Ungerer, P., Ridard, J. Dynamical and structural properties of benzene in supercritical water. (2004) Journal of Chemical Physics, 121 (21), pp. 10566-10576. Cited 26 times. DOI: 10.1063/1.1804942
  58. Rousseau, B., Nieto-Draghi, C., Avalos, J.B. The role of molecular interactions in the change of sign of the Soret coefficient. (2004) Europhysics Letters, 67 (6), pp. 976-982. Cited 39 times. DOI: 10.1209/epl/i2004-10136-3
  59. Nieto-Draghi, C., Ávalos, J.B., Rousseau, B. Transport properties of dimethyl sulfoxide aqueous solutions. (2003) Journal of Chemical Physics, 119 (9), pp. 4782-4789. Cited 52 times. DOI: 10.1063/1.1595637
  60. Nieto-Draghi, C., Bonet Avalos, J., Rousseau, B. Dynamic and structural behavior of different rigid nonpolarizable models of water. (2003) Journal of Chemical Physics, 118 (17), pp. 7954-7964. Cited 45 times. DOI: 10.1063/1.1563596
  61. Nieto-Draghi, C., Avalos, J.B. Non-equilibrium momentum exchange algorithm for molecular dynamics simulation of heat flow in multicomponent systems. (2003) Molecular Physics, 101 (14), pp. 2303-2307. Cited 71 times. DOI: 10.1080/0026897031000154338