Perla B. Balbuena

Holder of GPSA Professorship

Department of Chemical Engineering
Texas A&M University,
College Station, TX 77843-3122

Office: 240 Jack E. Brown Building
Email: balbuena@tamu.edu
Tel: (979)-845-3375
Fax: (979)-845-6646

Departmental Website

PROFESSIONAL INTERESTS

• Development and use of quantum and classical molecular simulations to predict thermodynamic and transport properties of materials.

EDUCATION

• Ph.D. University of Texas at Austin, 1996. • M.S.E. University of Pennsylvania, 1983.
• B.S. Universidad Tecnol".gica Nacional, Argentina, 1973.

WORK EXPERIENCE

2006- Professor of Materials Science and Engineering, Texas A&M University
2004- Professor of Chemical Engineering, Texas A&M University.
2002-2004 Associate Professor, University of South Carolina
1997-2002 Assistant Professor, University of South Carolina
1992-1996 Research Associate, University of Texas at Austin
1990-1992 Visiting Scientist, Cornell University, School of Chemical Engineering
1978-1994 Assistant Professor, Univ. Nacional del Litoral, Santa Fe, Argentina
1974-197
8 CONICET Graduate Fellow, Santa Fe, Argentina

PUBLICATIONS

120. Paula R. Alonso, Pablo H. Gargano, Gustavo E. Ramirez-Caballero, Perla B. Balbuena, and Gerardo H. Rubiolo, “First principles calculation of L21 +A2 coherent equilibria in the Fe-Al-Ti system,” Physica B, in press. 119. Gustavo E. Ramirez-Caballero, Juan C. Burgos, and Perla B. Balbuena, “Growth of carbon structures on stepped (211) cobalt surfaces,” J. Phys. Chem. C, in press. 118. Gustavo Ramirez-Caballero and Perla B. Balbuena, “Effect of confinement on oxygen adsorbed between Pt(111) surfaces,” J. Phys. Chem. C,113, 7851-7856, (2009). 117. Diego A. Gómez-Gualdrón and Perla B. Balbuena, “Growth of chiral single-walled carbon nanotubes in the presence of a cobalt cluster,” Nanotechnology, 20, 215601, (2009). 116. Julibeth M. Martinez De La Hoz, Rafael Callejas-Tovar and Perla B. Balbuena, “Size effect on the stability of Cu-Ag nanoalloys,” Mol. Sim., in press. 115. Pussana Hirunsit and Perla B. Balbuena, “Surface atomic distribution and water adsorption on PtCo alloys,” Surf. Sci., 603, 911-919, (2009). 114. L. G. Scanlon, W. A. Feld, P. B. Balbuena, G. Sandi, X. Duan, K. A. Underwood, N. Hunter, J. Mack, M. A. Rottmayer, and M. Tsao, “Hydrogen storage based on physisorption,” J. Phys. Chem. B.,113, 47108-4717, (2009). 113. Yuguang Ma and Perla B. Balbuena, “Surface segregation in bimetallic Pt3M (M=Fe, Co, Ni) alloys with adsorbed oxygen,” Surf. Sci.,603, 349-353, (2009). 112. Diego A. Gómez-Gualdrón and Perla B. Balbuena, “Effect of metal cluster-cap interactions on the catalyzed growth of single-wall carbon nanotubes,” J. Phys. Chem. C, 113, 698-709, (2009). 111. Rafael Callejas-Tovar and Perla B. Balbuena, “Oxygen adsorption and surface segregation in (211) surfaces of Pt(shell)/M(core) and Pt3M (M=Co, Ir) alloys,” Surf. Science, 602, 3531-3539, (2008). 110. Yuguang Ma and Perla B. Balbuena, “A kinetic model of surface segregation in Pt-based alloys,” J. Chem. Theory and Comp.,4, 1991-95, (2008). 109. Diego A. Gómez-Gualdrón and Perla B. Balbuena, “The role of cap chirality in the mechanism of growth of single-wall carbon nanotubes,” Nanotechnology, 19, 485604 (2008). 108. Perla B. Balbuena, Wendy Blocker, Rachel Dudek, Fredy A. Cabrales Navarro, and Pussana Hirunsit, “Vibrational spectra of anhydrous and monohydrated caffeine and theophylline molecules and crystals,” J. Phys. Chem A, 112, 10210-10219, (2008). 107. Kevin Lamonte, Diego A. Gómez Gualdrón, Fredy A. Cabrales-Navarro, Lawrence G. Scanlon, Giselle Sandi, William Feld, and P. B. Balbuena, “Molecular dynamics simulations of H2 adsorption in tetramethyl ammonium lithium phthalocyanine crystalline structures,” J. Phys. Chem. B, 112, 15775-15782, (2008). 106. Yuguang Ma and P. B. Balbuena, “Surface properties and dissolution trends of Pt3M alloys in the presence of adsorbates,” J. Phys. Chem. C, 112, 14520-14528, (2008). 105. Jin Zhao and P. B. Balbuena, “Effect of nanotube cap on the aromaticity of single-wall carbon nanotubes,” J. Phys. Chem. C, 112, 13175-13180, (2008). 104. G. E. Ramirez-Caballero and P. B. Balbuena, “Surface segregation of core atoms in core-shell structures,” Chem. Phys. Lett., 456, 64-67, (2008). 103. Z. Gu and P. B. Balbuena, “Atomic oxygen absorption into Pt-based alloy subsurfaces,” J. Phys. Chem. C,112, 5057-5065, (2008). 102. P. Hirunsit and P. B. Balbuena, “Addition reactions of alkyl and carboxyl radicals to vinylidene fluoride,”J. Phys. Chem. A, 112, 4483-4489, (2008). 101. F. Tarazona-Vasquez and P. B. Balbuena, “Pt(II) uptake by dendrimer outer pockets: 2. Solvent-mediated complexation,” J. Phys. Chem. B., 112, 4182-4193, (2008). 100. F. Tarazona-Vasquez and P. B. Balbuena, “Pt(II) uptake by dendrimer outer pockets: 1. Solventless ligand exchange reaction,” J. Phys. Chem. B., 112, 4172-4181, (2008). 99. J. Zhao and P. B. Balbuena, “Effect of nanotube length on the aromaticity of single-wall carbon nanotubes,” J. Phys. Chem.C, 112, 3482-3488, (2008). 98. Y. Ma and P. B. Balbuena, “Pt-surface segregation in bimetallic Pt3M alloys: A density functional theory study,” Surf. Sci., 602, 107-113, (2008). 97. Y. Ma and P. B. Balbuena, “OOH dissociation on Pt clusters,” Chem. Phys. Lett.,447,289-294, (2007). 96. Z. Gu and P. B. Balbuena, “Chemical environment effects on the atomic oxygen absorption into Pt(111) surfaces,” J. Phys. Chem C., 111, 17388-17396, (2007). 95. P. Hirunsit and P. B. Balbuena, “Effects of confinement on small water clusters structure and proton transfer,” J. Phys. Chem A., 111, 10722-10731, (2007). 94. Sergio R Calvo and Perla B. Balbuena, “Theoretical analysis of reactivity on Pt(111) and Pt-Pd(111) alloys,” Surf. Sci., 601, 4786-4792, (2007). 93. Diego A. Gómez Gualdrón and Perla B. Balbuena, “Classical Molecular Dynamics of Clathrate-Methane-Water-Kinetic Inhibitor Composite Systems,” J. Phys. Chem.,111, 15554-15564, (2007). 92. Zhihui Gu and Perla B. Balbuena, “Absorption of atomic oxygen into subsurfaces of Pt(100) and Pt(111): Density functional theory study,” J. Phys. Chem. C., 111, 9877-9883, (2007). 91. Yuguang Ma and Perla B. Balbuena, “Designing Oxygen Reduction Catalysts: Insights from Metalloenzymes,” Chem. Phys. Lett.., 440, 130-133, (2007). 90. Santiago Aparicio-Martinez and Perla B. Balbuena, “On the properties of Aqueous Amide Solutions through Classical Molecular Dynamics Simulations ,” Mol. Sim., 33, 925-938, (2007). 89. Yuguang Ma and Perla B. Balbuena, “Catalytic Activity Tuning of a Biomimetic HO-FeV=O Oxidant for Methane Hydroxylation by Substituents on Aromatic Rings: A Theoretical Study,”J. Phys. Chem. B., 111, 2711-2718, (2007). 88. A. Martinez-Limia, J. Zhao, and P. B. Balbuena, “Molecular dynamics study of the initial stages of catalyzed single-wall carbon nanotubes growth: Force field development ,”J. Mol. Mod., 13, 595-600, (2007). 87. Diego A. Gomez Gualdrón, S. Aparicio-Martinez, and Perla B. Balbuena, “Computational studies of structure and dynamics of clathrate inhibitor monomers in solution,” Ind. and Eng. Chem. Res., 46, 131-142, (2007). 86. F. Tarazona-Vasquez and P. B. Balbuena, “Dendrimer-Tetrachloroplatinate Precursor Interactions. 2. Non Covalent Binding in PAMAM Outer Pockets,” J. Phys. Chem. A, 111, 945-953, (2007). 85. F. Tarazona-Vasquez and P. B. Balbuena, “Dendrimer-Tetrachloroplatinate Precursor Interactions. 1. Hydration of Pt(II) Species in PAMAM Outer Pockets,” J. Phys. Chem. A, 111, 932-944, (2007). 84. L. R. Saenz, P. B. Balbuena, and J. M. Seminario, "Platinum testbeds: Interaction with oxygen,” J. Phys. Chem., 110, 11968-11974, (2006). 83. S. R. Calvo and P. B. Balbuena, "Density functional theory analysis of reactivity of PtxPdy alloy clusters,”Surf. Sci., 601, 165-171, (2007). 82. Y. Zhang, L. G. Scanlon, M. A. Rottmayer, and P. B. Balbuena, "Computational investigation of adsorption of molecular hydrogen on lithium-doped corannulene ,” J. Phys. Chem. B, 110, 22532-22541, (2006). 81. E. J. Lamas and P. B. Balbuena, "Oxygen Reduction on Pd0.75Co0.25 (111) and Pt0.75Co0.25 (111) Surfaces: an Ab Initio Comparative Study,” J. Chem. Theory and Comp.,2, 1388-1394, (2006). 80. P. Hirunsit and P. B. Balbuena, "The effects of confinement on water structure and dynamics: A molecular simulation study,” J. Phys. Chem. C, 111, 1709-1715, (2007). 79. Y. Ma and P. B. Balbuena, "Density Functional Theory Approach for Improving the Catalytic Activity of a Biomimetic Model based on the Fe-Only Hydrogenase Active Site,” J. Electroanal. Chem., 607, 3-9, (2007). 78. Z. Gu and P. B. Balbuena, "Dissolution of oxygen reduction electrocatalysts in acidic environment: Density functional theory study,” J. Phys. Chem. A, 110, 9783-9787, (2006). 77. P. B. Balbuena, S. R. Calvo, E. J. Lamas, P. F. Salazar, and J. M. Seminario, "Adsorption and dissociation of H2O2 on Pt and Pt alloy clusters and surfaces,” J. Phys. Chem. B, 110, 17452-17459, (2006). 76. S. Aparicio-Martinez, K. R. Hall, and P. B. Balbuena, " Theoretical Study on the Properties of Linear and Cyclic Amides in Gas Phase and Water Solution,” J. Phys. Chem. A, 110, 9183-9193, (2006). 75. E. J. Lamas and P. B. Balbuena " Molecular Dynamics Studies of a Model Polymer-Catalyst-Carbon Interface,” Electrochim. Acta, 51, 5904-5911, (2006). 74. L. G. Scanlon, P. B. Balbuena, Y. Zhang, G. Sandi, C. K. Back, W. A. Feld, J. Mack, M. A. Rottmayer, and J. L. Riepenhoff, " Investigation of corannulene for molecular hydrogen storage via computational chemistry and experimentation,” J. Phys. Chem. B, 110, 7688-7694, (2006). 73. Gustavo E. Ramirez Caballero and Perla B. Balbuena, " Surface segregation phenomena in Pt-Pd nanoparticles: Dependence on nanocluster size,” Mol. Simulation, 32, 297-303, (2006). 72. J. Zhao and P. B. Balbuena, " Structural and reactivity properties of finite length cap-ended single-wall carbon nanotubes,” J. Phys. Chem. A., 110, 2771-2775, (2006). 71. L. Yan, P. B. Balbuena, and J. M. Seminario, " Perfluorobutane Sulfonic Acid Hydration and Interactions with O2 Adsorbed on Pt3,” J. Phys. Chem. A., 110, 4574-4581, (2006). 70. Z. Gu, Y. Wang, and P. B. Balbuena, " Does the decomposition of peroxydicarbonates and diacyl peroxides proceed in a stepwise or concerted pathway?,” J. Phys. Chem. A., 110, 2448-2454, (2006). 69. Y. Wang and P. B. Balbuena, "Design of Oxygen Reduction Bimetallic Catalysts: Ab initio-Derived Thermodynamic Guidelines,” J. Phys. Chem. B., 109, 18902-18906, (2005). 68. Perla B. Balbuena, Jin Zhao, Shiping Huang, Yixuan Wang, Nataphan Sakulchaicharoen, and Daniel E. Resasco, "Role of the catalyst in the growth of single-wall carbon nanotubes,” J. of Nanoscience and Nanotechnology, 6, 1247-1258, (2006). 67. J. M. Seminario, L. A. Agapito, L. Yan, and P. B. Balbuena, "Density Functional Theory Study of Adsorption of OOH on Pt-Based Bimetallic Clusters Alloyed with Cr, Co, and Ni,” Chem. Phys. Lett., 410, 275-281, (2005). 66. Y. Wang and P. B. Balbuena, "Potential Energy Surface Profile of the Oxygen Reduction Reaction on a Pt Cluster: Adsorption and Decomposition of OOH and H2O2,” J. Chem. Theory and Comp.,1, 935-943, (2005). 65. F. Tarazona-Vasquez and P. B. Balbuena, “Complexation of Cu(II) ions with the Lowest Generation Poly(amidoamine)-OH Dendrimers: A Molecular Simulation Study,” J. Phys. Chem. B, 109, 12480-12490, (2005). 64. Y. Zhang, Y. Wang, L. G. Scanlon, and P. B. Balbuena, "Ab initio and classical molecular dynamics studies of the dilithium phthalocyanine/pyrite interfacial structure,” J. Electrochem. Soc., 152, (10), A1955-A1962, (2005). 63. J. Zhao, A. Martinez-Limia, and P. B. Balbuena, "Understanding catalysed growth of single-wall carbon nanotubes,” Nanotechnology, 16, S575-S581, (2005). 62. Z. Gu and P. B. Balbuena, "Structural characterization of Pt nanoclusters deposited on graphite: Effects of substrate and surrounding medium,” Cat. Today, 105, 152-161 (2005). 61. S. R. Calvo and P. B. Balbuena, "Molecular dynamics studies of phonon spectra in mono- and bimetallic nanoclusters,” Surf. Sci, 581, 213-224, (2005). 60. Y. Wang and P. B. Balbuena, "Ab initio Molecular Dynamics Simulations of the Oxygen Reduction Reaction on a Pt(111) Surface in the Presence of Hydrated Hydronium (H3O)+(H2O)2: Direct or Series Pathway?,” J. Phys.Chem B, 109, 14896-14907, (2005). 59. P. B. Balbuena, E. J. Lamas, and Y. Wang "Molecular modeling studies of polymer electrolytes for power sources,” Electrochimica Acta, 50, 3788-3795 (2005). 58. Y. Wang and P. B. Balbuena, "Theoretical studies on co-solvation of Li-ion and solvent reductive decomposition in binary mixtures of aliphatic carbonates,” Int. J. Quantum Chem. 102, 724-733, (2005).