Philippe Ungerer - Publications

Affiliations: 
1999 Universite Paris-Sud 

79 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Ungerer P, Yiannourakou M, Mavromaras A, Collell J. Compositional Modeling of Crude Oils Using C10–C36 Properties Generated by Molecular Simulation Energy & Fuels. 33: 2967-2980. DOI: 10.1021/Acs.Energyfuels.8B04403  0.438
2015 Nieto-Draghi C, Fayet G, Creton B, Rozanska X, Rotureau P, de Hemptinne JC, Ungerer P, Rousseau B, Adamo C. A General Guidebook for the Theoretical Prediction of Physicochemical Properties of Chemicals for Regulatory Purposes. Chemical Reviews. PMID 26624238 DOI: 10.1021/Acs.Chemrev.5B00215  0.536
2015 Rozanska X, Ungerer P, Leblanc B, Saxe P, Wimmer E. Automatic and systematic atomistic simulations in the medeaβ software environment: Application to EU-REACH | Simulations atomistiques automatiques et systématiques dans l’environnement logiciel de MedeA® : Application à EU-REACH Oil and Gas Science and Technology. 70: 405-417. DOI: 10.2516/Ogst/2014041  0.423
2015 Ungerer P, Collell J, Yiannourakou M. Molecular Modeling of the Volumetric and Thermodynamic Properties of Kerogen: Influence of Organic Type and Maturity Energy & Fuels. 29: 91-105. DOI: 10.1021/Ef502154K  0.415
2015 Collell J, Galliero G, Vermorel R, Ungerer P, Yiannourakou M, Montel F, Pujol M. Transport of Multicomponent Hydrocarbon Mixtures in Shale Organic Matter by Molecular Simulations Journal of Physical Chemistry C. 119: 22587-22595. DOI: 10.1021/Acs.Jpcc.5B07242  0.362
2014 Rozanska X, Stewart JJP, Ungerer P, Leblanc B, Freeman C, Saxe P, Wimmer E. High-throughput calculations of molecular properties in the MedeA environment: Accuracy of PM7 in predicting vibrational frequencies, ideal gas entropies, heat capacities, and gibbs free energies of organic molecules Journal of Chemical and Engineering Data. 59: 3136-3143. DOI: 10.1021/Je500201Y  0.439
2014 Collell J, Ungerer P, Galliero G, Yiannourakou M, Montel F, Pujol M. Molecular Simulation of Bulk Organic Matter in Type II Shales in the Middle of the Oil Formation Window Energy & Fuels. 28: 7457-7466. DOI: 10.1021/Ef5021632  0.4
2014 Collell J, Galliero G, Gouth F, Montel F, Pujol M, Ungerer P, Yiannourakou M. Molecular simulation and modelisation of methane/ethane mixtures adsorption onto a microporous molecular model of kerogen under typical reservoir conditions Microporous and Mesoporous Materials. 197: 194-203. DOI: 10.1016/J.Micromeso.2014.06.016  0.5
2013 Yiannourakou M, Ungerer P, Leblanc B, Rozanska X, Saxe P, Vidal-Gilbert S, Gouth F, Montel F. Molecular Simulation of Adsorption in Microporous Materials Oil & Gas Science and Technology – Revue D’Ifp Energies Nouvelles. 68: 977-994. DOI: 10.2516/Ogst/2013134  0.519
2013 Rozanska X, Ungerer P, Leblanc B, Yiannourakou M. Isotherms of Fluids in Native and Defective Zeolite and Alumino-Phosphate Crystals: Monte-Carlo Simulations with “On-the-Fly” ab initio Electrostatic Potential Oil & Gas Science and Technology – Revue D’Ifp Energies Nouvelles. 68: 299-307. DOI: 10.2516/Ogst/2012042  0.483
2013 Ungerer P, Rigby D, Leblanc B, Yiannourakou M. Sensitivity of the aggregation behaviour of asphaltenes to molecular weight and structure using molecular dynamics Molecular Simulation. 40: 115-122. DOI: 10.1080/08927022.2013.850499  0.357
2013 Yiannourakou M, Ungerer P, Leblanc B, Ferrando N, Teuler J. Overview of MedeA®-GIBBS capabilities for thermodynamic property calculation and VLE behaviour description of pure compounds and mixtures: application to polar compounds generated from ligno-cellulosic biomass Molecular Simulation. 39: 1165-1211. DOI: 10.1080/08927022.2013.830182  0.455
2012 Aquing M, Ciotta F, Creton B, Féjean C, Pina A, Dartiguelongue C, Trusler JPM, Vignais R, Lugo R, Ungerer P, Nieto-Draghi C. Composition Analysis and Viscosity Prediction of Complex Fuel Mixtures Using a Molecular-Based Approach Energy & Fuels. 26: 2220-2230. DOI: 10.1021/Ef300106Z  0.313
2011 El Ahmar E, Creton B, Valtz A, Coquelet C, Lachet V, Richon D, Ungerer P. Thermodynamic study of binary systems containing sulphur dioxide: Measurements and molecular modelling Fluid Phase Equilibria. 304: 21-34. DOI: 10.1016/J.Fluid.2011.02.008  0.757
2009 Lachet V, de Bruin T, Ungerer P, Coquelet C, Valtz A, Hasanov V, Lockwood F, Richon D. Thermodynamic behavior of the CO2+SO2 mixture: Experimental and Monte Carlo simulation studies Energy Procedia. 1: 1641-1647. DOI: 10.1016/J.Egypro.2009.01.215  0.752
2008 Bourasseau E, Lachet V, Desbiens N, Maillet JB, Teuler JM, Ungerer P. Thermodynamic behavior of the CO2 + NO2/N2O4 mixture: a Monte Carlo simulation study. The Journal of Physical Chemistry. B. 112: 15783-92. PMID 19367990 DOI: 10.1021/Jp8068255  0.798
2008 Pérez-Pellitero J, Bourasseau E, Demachy I, Ridard J, Ungerer P, Mackie AD. Anisotropic united-atoms (AUA) potential for alcohols. The Journal of Physical Chemistry. B. 112: 9853-63. PMID 18646801 DOI: 10.1021/Jp802282P  0.744
2008 Hadj-Kali MK, Gerbaud V, Joulia X, Lacaze-Dufaure C, Mijoule C, Ungerer P. Optimized intermolecular potential for nitriles based on Anisotropic United Atoms model. Journal of Molecular Modeling. 14: 571-80. PMID 18478282 DOI: 10.1007/S00894-008-0301-4  0.482
2008 Pérez-Pellitero J, Ungerer P, Mackie AD. Near Critical Coexistence for an AUA Model of Thiophenes Oil & Gas Science and Technology - Revue De L'Ifp. 63: 277-282. DOI: 10.2516/Ogst:2008021  0.405
2007 Ibergay C, Ghoufi A, Goujon F, Ungerer P, Boutin A, Rousseau B, Malfreyt P. Molecular simulations of the n -alkane liquid-vapor interface: interfacial properties and their long range corrections. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 75: 051602. PMID 17677073 DOI: 10.1103/Physreve.75.051602  0.717
2007 Pérez-Pellitero J, Ungerer P, Mackie AD. An anisotropic united atoms (AUA) potential for thiophenes. The Journal of Physical Chemistry. B. 111: 4460-6. PMID 17408254 DOI: 10.1021/Jp068570U  0.501
2007 Bonnaud P, Nieto-Draghi C, Ungerer P. Anisotropic united atom model including the electrostatic interactions of benzene. The Journal of Physical Chemistry. B. 111: 3730-41. PMID 17388536 DOI: 10.1021/Jp067695W  0.512
2007 Ungerer P, Nieto-Draghi C, Lachet V, Wender A, Lella Ad, Boutin A, Rousseau B, Fuchs AH. Molecular simulation applied to fluid properties in the oil and gas industry Molecular Simulation. 33: 287-304. DOI: 10.1080/08927020701245509  0.812
2007 Perez-Pellitero J, Ungerer P, Mackie AD. Effective critical point location: application to thiophenes Molecular Simulation. 33: 777-785. DOI: 10.1080/08927020701209919  0.408
2007 Nieto-Draghi C, Bonnaud P, Ungerer P. Anisotropic united atom model including the electrostatic interactions of methylbenzenes. II. Transport properties Journal of Physical Chemistry C. 111: 15942-15951. DOI: 10.1021/Jp073715Y  0.405
2007 Nieto-Draghi C, Bonnaud P, Ungerer P. Anisotropic United Atom Model Including the Electrostatic Interactions of Methylbenzenes. I. Thermodynamic and Structural Properties Journal of Physical Chemistry C. 111: 15686-15699. DOI: 10.1021/Jp0737146  0.476
2007 Ungerer P, Nieto-Draghi C, Rousseau B, Ahunbay G, Lachet V. Molecular simulation of the thermophysical properties of fluids: From understanding toward quantitative predictions Journal of Molecular Liquids. 134: 71-89. DOI: 10.1016/J.Molliq.2006.12.019  0.782
2007 Faure F, Rousseau B, Lachet V, Ungerer P. Molecular simulation of the solubility and diffusion of carbon dioxide and hydrogen sulfide in polyethylene melts Fluid Phase Equilibria. 261: 168-175. DOI: 10.1016/J.Fluid.2007.07.032  0.745
2007 Ferrando N, Ungerer P. Hydrogen/hydrocarbon phase equilibrium modelling with a cubic equation of state and a Monte Carlo method Fluid Phase Equilibria. 254: 211-223. DOI: 10.1016/J.Fluid.2007.03.016  0.514
2007 Wender A, Barreau A, Lefebvre C, Di Lella A, Boutin A, Ungerer P, Fuchs AH. Adsorption of n-alkanes in faujasite zeolites: molecular simulation study and experimental measurements Adsorption. 13: 439-451. DOI: 10.1007/S10450-007-9036-2  0.331
2006 Di Lella A, Desbiens N, Boutin A, Demachy I, Ungerer P, Bellat JP, Fuchs AH. Molecular simulation studies of water physisorption in zeolites. Physical Chemistry Chemical Physics : Pccp. 8: 5396-406. PMID 17119646 DOI: 10.1039/B610621H  0.72
2006 Pérez-Pellitero J, Ungerer P, Orkoulas G, Mackie AD. Critical point estimation of the Lennard-Jones pure fluid and binary mixtures. The Journal of Chemical Physics. 125: 054515. PMID 16942234 DOI: 10.1063/1.2227027  0.351
2006 Nieto-Draghi C, Ungerer P, Rousseau B. Optimization of the anisotropic united atoms intermolecular potential for n-alkanes: improvement of transport properties. The Journal of Chemical Physics. 125: 44517. PMID 16942166 DOI: 10.1063/1.2219114  0.623
2006 Lísal M, Nezbeda I, Ungerer P, Teuler JM, Rousseau B. Low-temperature vapor-liquid equilibria from parallelized molecular dynamics simulations. Application to 1- and 2-methylnaphthalene. The Journal of Physical Chemistry. B. 110: 12083-8. PMID 16800520 DOI: 10.1021/Jp060326F  0.65
2006 Ungerer P, Lachet V, Tavitian B. Applications of Molecular Simulation in Oil and Gas Production and Processing Oil & Gas Science and Technology - Revue De L'Ifp. 61: 387-403. DOI: 10.2516/Ogst:2006040A  0.735
2006 Fuchs AH, Boutin A, Teuler J, Di Lella A, Wender A, Tavitian B, Ungerer P. Development and Application of Molecular Simulation Methods for the Screening of Industrial Zeolite Adsorbents Oil & Gas Science and Technology - Revue De L'Ifp. 61: 571-578. DOI: 10.2516/Ogst:2006031A  0.749
2006 Wender A, Barreau A, Lefebvre C, Di Lella A, Boutin A, Ungerer P, Fuchs AH. Adsorption of n-Alkanes in Faujasite Zeolites: Molecular Simulation Study and Experimental Measurements Adsorption Science & Technology. 24: 713-735. DOI: 10.1007/S10450-007-9036-2  0.737
2005 Ahunbay MG, Perez-Pellitero J, Contreras-Camacho RO, Teuler JM, Ungerer P, Mackie AD, Lachet V. Optimized intermolecular potential for aromatic hydrocarbons based on anisotropic united atoms. III. Polyaromatic and naphthenoaromatic hydrocarbons. The Journal of Physical Chemistry. B. 109: 2970-6. PMID 16851311 DOI: 10.1021/Jp045474P  0.736
2004 Nieto-Draghi C, Bonet Avalos J, Contreras O, Ungerer P, Ridard J. Dynamical and structural properties of benzene in supercritical water. The Journal of Chemical Physics. 121: 10566-76. PMID 15549940 DOI: 10.1063/1.1804942  0.372
2004 Pascual P, Boutin A, Ungerer P, Tavitian B, Fuchs AH. Adsorption of Linear Alkanes in Zeolite Ferrierite from Molecular Simulations Molecular Simulation. 30: 593-599. DOI: 10.1080/08927020410001717281  0.738
2004 Ungerer P, Wender A, Demoulin G, Bourasseau É, Mougin P. Application of Gibbs Ensemble and NPT Monte Carlo Simulation to the Development of Improved Processes for H2S-rich Gases Molecular Simulation. 30: 631-648. DOI: 10.1080/08927020410001709299  0.758
2004 Lagache MH, Ridard J, Ungerer P, Boutin A. Force Field Optimization for Organic Mercury Compounds The Journal of Physical Chemistry B. 108: 8419-8426. DOI: 10.1021/Jp049676X  0.617
2004 Contreras-Camacho,†,‡ RO, Ungerer P, Boutin aA, Mackie AD. Optimized Intermolecular Potential for Aromatic Hydrocarbons Based on Anisotropic United Atoms. 1. Benzene Journal of Physical Chemistry B. 108: 14109-14114. DOI: 10.1021/Jp048693J  0.502
2004 Contreras-Camacho RO, Ungerer P, Ahunbay MG, Lachet V, Perez-Pellitero J, Mackie AD. Optimized Intermolecular Potential for Aromatic Hydrocarbons Based on Anisotropic United Atoms. 2. Alkylbenzenes and Styrene The Journal of Physical Chemistry B. 108: 14115-14123. DOI: 10.1021/Jp048692R  0.699
2004 Pascual P, Ungerer P, Tavitian B, Boutin A. Development of a Transferable Guest−Host Force Field for Adsorption of Hydrocarbons in Zeolites. II. Prediction of Alkenes Adsorption and Alkane/Alkene Selectivity in Silicalite The Journal of Physical Chemistry B. 108: 393-398. DOI: 10.1021/Jp0358634  0.672
2004 BOURASSEAU E, SAWAYA T, MOKBEL I, JOSE J, UNGERER P. Measurement and prediction of vapour pressures of 2,6,10,14-tetramethylpentadecane (pristane)Experimental and Monte Carlo simulation results Fluid Phase Equilibria. 225: 49-57. DOI: 10.1016/S0378-3812(04)00329-2  0.769
2004 Bourasseau E, Sawaya T, Mokbel I, Jose J, Ungerer P. Measurement and prediction of vapour pressures of 2,6,10,14-tetramethylpentadecane (pristane) Fluid Phase Equilibria. 225: 49-57. DOI: 10.1016/J.Fluid.2004.06.064  0.675
2004 Ahunbay MG, Kranias S, Lachet V, Ungerer P. Prediction of thermodynamic properties of heavy hydrocarbons by Monte Carlo simulation Fluid Phase Equilibria. 224: 73-81. DOI: 10.1016/J.Fluid.2004.06.053  0.726
2003 Ungerer P. From Organic Geochemistry to Statistical Thermodynamics: the Development of Simulation Methods for the Petroleum Industry Oil & Gas Science and Technology-Revue De L Institut Francais Du Petrole. 58: 271-297. DOI: 10.2516/Ogst:2003017  0.498
2003 Bourasseau E, Haboudou M, Boutin A, Fuchs AH, Ungerer P. New optimization method for intermolecular potentials: Optimization of a new anisotropic united atoms potential for olefins: Prediction of equilibrium properties The Journal of Chemical Physics. 118: 3020-3034. DOI: 10.1063/1.1537245  0.788
2003 Pascual P, Ungerer P, Tavitian B, Pernot P, Boutin A. Development of a transferable guest-host force field for adsorption of hydrocarbons in zeolites: I. Reinvestigation of alkane adsorption in silicalite by grand canonical Monte Carlo simulation Physical Chemistry Chemical Physics. 5: 3684-3693. DOI: 10.1039/B304209J  0.677
2003 Hadj-Kali M, Gerbaud V, Joulia X, Boutin A, Ungerer P, Mijoule C, Roques J. Application of molecular simulation in the gibbs ensemble to predict liquid-vapor equilibrium curve of acetonitrile Computer-Aided Chemical Engineering. 14: 653-658. DOI: 10.1016/S1570-7946(03)80190-6  0.686
2003 Jensen MR, Ungerer P, De Weert B, Behar E. Crystallisation of heavy hydrocarbons from three synthetic condensate gases at high pressure Fluid Phase Equilibria. 208: 247-260. DOI: 10.1016/S0378-3812(03)00039-6  0.362
2002 Bourasseau E, Ungerer P, Boutin A, Fuchs AH. Monte Carlo simulation of branched alkanes and long chain n -alkanes with anisotropic united atoms intermolecular potential Molecular Simulation. 28: 317-336. DOI: 10.1080/08927020290018723  0.797
2002 Bourasseau E, Ungerer P, Boutin A. Prediction of Equilibrium Properties of Cyclic Alkanes by Monte Carlo SimulationNew Anisotropic United Atoms Intermolecular PotentialNew Transfer Bias Method The Journal of Physical Chemistry B. 106: 5483-5491. DOI: 10.1021/Jp014190R  0.795
2001 UNGERER P, BOUTIN A, FUCHS AH. Direct calculation of bubble points for alkane mixtures by molecular simulation Molecular Physics. 99: 1423-1434. DOI: 10.1080/00268970110060794  0.77
2001 Lagache M, Ungerer P, Boutin A, Fuchs AH. Prediction of thermodynamic derivative properties of fluids by Monte Carlo simulation Physical Chemistry Chemical Physics. 3: 4333-4339. DOI: 10.1039/B104150A  0.776
2000 Ungerer P, Beauvais C, Delhommelle J, Boutin A, Rousseau B, Fuchs AH. Optimization of the anisotropic united atoms intermolecular potential for n-alkanes Journal of Chemical Physics. 112: 5499-5510. DOI: 10.1063/1.481116  0.815
2000 Delhommelle J, Tschirwitz C, Ungerer P, Granucci G, Millié P, Pattou D, Fuchs AH. Derivation of an Optimized Potential Model for Phase Equilibria (OPPE) for Sulfides and Thiols Journal of Physical Chemistry B. 104: 4745-4753. DOI: 10.1021/Jp994064B  0.742
1999 Ungerer P, Boutin A, Fuchs AH. Direct calculation of bubble points by Monte Carlo simulation Molecular Physics. 97: 523-539. DOI: 10.1080/00268979909482852  0.741
1999 Neubauer B, Tavitian B, Boutin A, Ungerer P. Molecular simulations on volumetric properties of natural gas Fluid Phase Equilibria. 161: 45-62. DOI: 10.1016/S0378-3812(99)00050-3  0.681
1999 de Sant'Ana H, Ungerer P, de Hemptinne J. Evaluation of an improved volume translation for the prediction of hydrocarbon volumetric properties Fluid Phase Equilibria. 154: 193-204. DOI: 10.1016/S0378-3812(98)00441-5  0.394
1998 Ruffier-Meray V, Ungerer P, Carpentier B, Courcy JP. Fractionation of Hydrocarbons Between Oil and Gas Phases Revue De L'Institut FrançAis Du PéTrole. 53: 379-390. DOI: 10.2516/Ogst:1998033  0.368
1998 Sant'ana HBD, Ungerer P, Batut C, Moracchini G, Sanchez J, Carrier J, Jensen DM. Measurement and Prediction of Volumetric and Transport Properties of Reservoir Fluids At High Pressure Oil & Gas Science and Technology-Revue De L Institut Francais Du Petrole. 53: 265-281. DOI: 10.2516/Ogst:1998024  0.454
1997 Sportisse M, Barreau A, Ungerer P. Modeling of gas condensates properties using continuous distribution functions for the characterisation of the heavy fraction Fluid Phase Equilibria. 139: 255-276. DOI: 10.1016/S0378-3812(97)00178-7  0.434
1997 Roy SL, Behar E, Ungerer P. Vapour-liquid equilibrium data for synthetic hydrocarbon mixtures. Application to modelling of migration from source to reservoir rocks Fluid Phase Equilibria. 135: 63-82. DOI: 10.1016/S0378-3812(97)00063-0  0.422
1996 Arnaud J, Ungerer P, Behar E, Moracchini G, Sanchez J. Excess volumes and saturation pressures for the system methane + n-tetracosane at 374 K. Representation by improved EOS mixing rules Fluid Phase Equilibria. 124: 177-207. DOI: 10.1016/S0378-3812(96)03101-9  0.408
1996 Carpentier B, Ungerer P, Kowalewski I, Magnier C, Courcy JP, Huc AY. Molecular and isotopic fractionation of light hydrocarbons between oil and gas phases Organic Geochemistry. 24: 1115-1139. DOI: 10.1016/S0146-6380(96)00097-6  0.334
1995 Ungerer P, Faissat B, Leibovici C, Zhou H, Behar E, Moracchini G, Courcy J. High pressure-high temperature reservoir fluids: investigation of synthetic condensate gases containing a solid hydrocarbon Fluid Phase Equilibria. 111: 287-311. DOI: 10.1016/S0301-9322(97)88277-8  0.363
1995 Hemptinne Jd, Ungerer P. Accuracy of the volumetric predictions of some important equations of state for hydrocarbons, including a modified version of the Lee-Kesler method Fluid Phase Equilibria. 106: 81-109. DOI: 10.1016/0378-3812(95)93809-O  0.369
1991 Behar F, Ungerer P, Kressmann S, Rudkiewicz JL. Thermal Evolution Of Crude Oils In Sedimentary Basins : Experimental Simulation In A Confined System And Kinetic Modeling Oil & Gas Science and Technology-Revue De L Institut Francais Du Petrole. 46: 151-181. DOI: 10.2516/Ogst:1991007  0.327
1990 Ungerer P, Burrus J, Doligez B, Chenet PY, Bessis F. Basin Evaluation by Integrated Two-Dimensional Modeling of Heat Transfer, Fluid Flow, Hydrocarbon Generation, and Migration Aapg Bulletin. 74: 309-335. DOI: 10.1306/0C9B22Db-1710-11D7-8645000102C1865D  0.304
1990 Ungerer P. State of the art of research in kinetic modelling of oil formation and expulsion Organic Geochemistry. 16: 1-25. DOI: 10.1016/0146-6380(90)90022-R  0.374
1988 Doligez B, Ungerer P, Espitalie J, Ducreux C, Heum OR, Eggen S. Kinetic model describing the composition of hydrocarbons generated by three major types of organic matter Aapg Bulletin. 72. DOI: 10.1306/703C948D-1707-11D7-8645000102C1865D  0.311
1988 Burrus J, Ungerer P, Doligez B, Rabiller P. Bidimensional Simulation of Oil and Gas Generation and Entrapment Across Northern Viking Graben (Norway), with Emphasis on Hydraulic Regime: ABSTRACT Aapg Bulletin. 72. DOI: 10.1306/703C8399-1707-11D7-8645000102C1865D  0.356
1988 Espitalié J, Ungerer P, Irwin I, Marquis F. Primary cracking of kerogens. Experimenting and modelling C1, C2–C5, C6–C15 and C15+ classes of hydrocarbons formed Organic Geochemistry. 13: 893-899. DOI: 10.1016/0146-6380(88)90243-4  0.373
1987 Chenet PY, Doligez B, Bessereau G, Ungerer P, Brosse E. Computer-aided exploration with THEMISED software: pressure, maturation analyses, and migration studies in various geological environments, Rifts (North Sea), Intracratonic basins (Paris), Tertiary deltas (Indonesia) Aapg Bulletin. 71. DOI: 10.1306/9488702D-1704-11D7-8645000102C1865D  0.321
1987 Ungerer P, Pelet R. Extrapolation of the kinetics of oil and gas formation from laboratory experiments to sedimentary basins Nature. 327: 52-54. DOI: 10.1038/327052A0  0.329
1982 Ungerer P. Importance of Physical Properties of Clays in Oil Formation and Migration: ABSTRACT Aapg Bulletin. 66: 1447-1447. DOI: 10.1306/03B5A95D-16D1-11D7-8645000102C1865D  0.339
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