Phone: (787) 832-4040 Ext. 2569

Email: maria.curetarana@upr.edu

Office: IQ-207-B

Lab(s):

Fields: Reaction kinetics and thermodynamics

Current Courses:Chemical Engineering Thermodynamics II, Chemical Reaction Kinetics and Catalysis

 

Ph.D. in Chemical Engineering from  Northwestern University, Evanston, IL.  2006

Chemical reaction kinetics

Thermodynamics

We employ quantum mechanical calculations to analyze reaction mechanism and to study molecular interactions with adsorbents.

[acf field=”research_groups_members”]

Distinguished Professor, Department of Chemical Engineering, UPRM, 2017

  1. B. Montejo-Valencia, M. Curet-Arana, Periodic DFT Study of the Opening of Fructose and Glucose Rings and the Further Conversion of Fructose to Trioses Catalyzed by M-BEA (M = Sn, Ti, Zr, or Hf), Journal of Physical Chemistry C, 2019. http://dx.doi.org/10.1021/acs.jpcc.8b10211
  2. B. Montejo-Valencia, Y. Pagán-Torres, M. Martinez-Inesta, M. Curet-Arana, DFT Study to Unravel the Catalytic Properties of M-Exchanged MFI, (M = Be, Co, Cu, Mg, Mn, Zn) for the Conversion of Methane and Carbon Dioxide to Acetic Acid, ACS Catalysis, 2017, 7(10), 6719-6728. DOI:  https://pubs.acs.org/doi/abs/10.1021/acscatal.7b00844
  3. Y. Santiago-Rodríguez, E. Barreto-Rodríguez, M.C. Curet-Arana, Quantum Mechanical Study of CO2 and CO Hydrogenation on Cu(111) Surfaces Doped with Ga, Mg, and Ti, Journal of Molecular Catalysis A: Chemical, 2016,  43, 319-332.  https://doi.org/10.1016/j.molcata.2016.07.005
  1. P.J. Meza-Morales, D.A. Gómez-Gualdrón, R.A. Arrieta-Perez, A.J. Hernandez-Maldonado, R.Q. Snurr, M.C. Curet-Arana, CO2 Adsorption-induced Structural Changes in Coordination Polymer Ligands Elucidated via Molecular Simulations and Experiments, Dalton Transactions, 2016, 45, 17168-17178.   DOI: 10.1039/C6DT02994A
  2. B. Montejo-Valencia, J.L. Salcedo, M.C. Curet-Arana, DFT Study of Closed and Open Sites of BEA, FAU, MFI, and BEC Zeolites Substituted with Tin and Titanium, Journal of Physical Chemistry C, 2016, 120 (4), 2176–2186. DOI: 10.1021/acs.jpcc.5b09815  https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b09815
  3. P.J. Meza-Morales, A. Santana-Vargas, M.C. Curet-Arana, DFT Analysis of Coordination Polymer Ligands: Unraveling the Electrostatic Properties and their Effect on CO2 Interaction, Adsorption, 2015, 21(6-7), 533-546.   DOI: 10.1007/s10450-015-9692-6
  4. B. Montejo-Valencia, M.C. Curet-Arana, DFT Study of the Lewis Acidities and Relative Hydrothermal Stabilities of BEC and BEA Zeolites Substituted with Ti, Sn, and Ge, J. Phys. Chem. C. 2015, 119(8) 4148-4157. DOI: 10.1021/jp512269s
  5. Y. Santiago, M.C. Curet-Arana, Quantum Mechanical Study of the Reaction of CO2 and Ethylene Oxide Catalyzed by Metal-Salen Complexes: Effect of the Metal Center and the Axial Ligand, React. Kinet. Mech. Catal., 2015, 116(2), 351-370. DOI: 10.1007/s11144-015-0904-6
  6. Y. Santiago-Rodríguez, J.A. Herron, M.C. Curet-Arana, M. Mavrikakis, Atomic and Molecular Adsorption on Au(111), Surface Science, 2014, 627, 57-69. https://doi.org/10.1016/j.susc.2014.04.012
  7. O.J. García, P. Meza-Morales, J.C. Silva-Martínez, M.C. Curet-Arana, J.A. Hogan, A.J. Hernández-Maldonado, Carbon Dioxide Adsorption, Storage, and Sustained Delivery by Cu2(pzdc)2L [L= dipyridyl-based ligand] Pillared-Layer Porous Coordination Networks for Portable Closed-Volume Applications, Microporous and Mesoporous Materials, 2013, 177, 54-58. http://dx.doi.org/10.1016/j.micromeso.2013.04.018
  8. M.C. Curet-Arana, P. Meza, R. Irizarry, R. Soler, Quantum Chemical Determination of Stable Intermediates on CO2 Adsorption onto Metal(Salen) Complexes, Topics in Catalysis, 2012, 55 (5-6), 260-266. Doi: 10.1007/s11244-012-9802-6
  9. G. Emberger, M.C. Curet-Arana, D. Majumder, R.W. Gurney, M.L. Merlau, S.T. Nguyen, R.Q. Snurr, L.J. Broadbelt, Microkinetic Analysis of the Epoxidation of Styrene Catalyzed by (porphyrin)Mn encapsulated in Molecular Squares, Journal of Catalysis, 2009, 266, 145-155. DOI: https://doi.org/10.1016/j.jcat.2009.06.003
  10. M.C. Curet-Arana, R.Q. Snurr, L.J. Broadbelt, Quantum Chemical Analysis of the Reaction Pathway for Styrene Epoxidation Catalyzed by Mn-Porphyrins, in Mechanisms in Homogeneous and Heterogeneous Epoxidation Catalysis, edited by S.T. Oyama, Elsevier, Amsterdam, 2008. https://doi.org/10.1016/B978-0-444-53188-9.00019-5
  11. M.C. Curet-Arana, G.E. Emberger, L.J. Broadbelt, R.Q. Snurr, Quantum Chemical Determination of Stable Intermediates for Alkene Epoxidation with Mn-Porphyrin Catalysts, Journal of Molecular Catalysis A: Chemical, 2008, 285, 120-127. https://doi.org/10.1016/j.molcata.2008.01.036