Bruno Martínez Haya Profesor Titular de Química Física Departamento de Sistemas Físicos, Químicos y  Naturales Associate Professor in Physical Chemistry  Department  of Physical, Chemical and Natural Systems Universidad Pablo de Olavide 41013 Seville, Spain. tel: +34-954-349351and 349232 fax: +34-954-349151 email: bmarhayupo.es

Welcome to my web page where you can learn about my scientific research (updated december 2005).
 
My Scientific Profile:
 

- Profesor Titular (Associate professor) in Physical Chemistry.    Background: - Graduation in Physics (1991) at Universidad Complutense de Madrid.                                                                        -  Ph.D. thesis with Prof. J.P. Toennies, Max-Planck Institute for Fluid Dynamics in Göttingen (Germany, 1992-1996).  Research in the field of Elementary Reaction Dynamics. - Postdoctoral fellow with the group of F.J. Aoiz at the Physical Chemistry Department of the Universidad Complutense de Madrid (1996-1999).  Research in the fields of Reaction Dynamics, Photodissociation and Laser Spectroscopy. - I joined the Pablo de Olavide University in february 1999.

The main research topics in which I am currently involved are the following (click any of them for details): - Laser spectroscopy and Mass Spectrometry of Biomolecules and Polymers - Statistical Mechanics of Simple Fluids - Dynamics of Elementary and Photoinitiated Reactions - Photodegradation of industrial Pesticides (graduation projects of environmental science students)

My research in Laser Spectroscopy and Mass Spectrometry of Biomolecules and Polymers

Our laboratory is equipped with a home-made experimental set-up for Laser Spectroscopy and Mass Spectrometry experiments, designed for versatile performance primarily for the detection of Biomolecules and Polymers. Laser desorption and ionisation of sample molecules can be performed at the ion source by "brute force" (LDI) or "softly" assisted by an absorbing matrix (MALDI). Alternatively, the sample molecules can be prepared in a supersonic expansion at a tunable terminal temperature by means of a pulsed beam source provided with an oven for evaporation of solid samples. The ion source is connected to a Time of Flight Mass Spectrometer capable of working at linear mode or at higher resolution Reflectron mode. The laser system consists of a Neodimium-YAG ablation laser (Minilite II, Continuum) which provides 1064nm, 532nm, 355nm and 266nm laser radiation and hence allows ablation experiments in the infrared, visible and ultraviolet. A second Nd:YAG-pumped Dye laser system (Brilliant; ScanMate, Lambda Physik) provides tunable pulsed laser radiation in the range 280-480nm for ablation measurements at specific wavelengths and spectroscopy experiments employing Resonance Enhanced Multiphoton Ionisation (REMPI). The system is already producing  results with different families of molecules, mainly biomolecules (peptides, oligosaccharies and their aggregates) and asphaltene extracts from crude oils. Ana Rodríguez Hortal is currently working on her Ph.D. project on MALDI and LDI and REMPI investigations of polymeric and biomolecular aggregates. I collaborate in this field with Luis Bañares, from the Reaction Dynamics and Spectroscopy Group at the Physical Chemistry Department of the Universidad Complutense de Madrid.

Selected publications in the field of Laser spectroscopy and mass spectrometry:
 

"Characterization and Langmuir film properties of asphaltenes exrtacted from Arabian light crude oil" M. Lobato, J.M. Pedrosa, A.R. Hortal, B. Martínez-Haya and S. Lago,  Colloid & Surfaces, to be published.

My research in Statistical Mechanics of Simple Fluids
 

I work in this field mainly with Alejandro Cuetos (currently postdoc at the Debye Institute in Utrecht), Santiago Lago and Carmen Gordillo (Universidad Pablo de Olavide) and Luis Rull (Universidad de Sevilla). We focus our research on the properties and behavior of simple rigid models of anisotropic molecular fluids with different dispersive and electrostatic intermolecular interactions, for which we employ mainly Monte Carlo and Molecular Dynamics computer simulations and Integral Equation techniques. We have been looking in particular into the Liquid Crystal phases  (isotropic, nematic, smectic, hexatic) of fluids of prolate molecules dressed with different types of Kihara-type interaction potentials. In recent publications we have proposed a novel interaction model for these molecular fluids featuring an orientation-dependence of the pair interaction energy.  The model combines distinct properties of the well known Kihara and Gay-Berne pair potentials and we are as well interested in introducing multipolar interactions in order to determine their influence in the liquid crystal phases and transport properties of the fluid. In a parallel but closely related project, we have also explored the Liquid Crystal Phase diagram of binary mixtures of hard prolate molecules and spherical molecules. Alejandro Cuetos earned his Ph. D. degree on these topics in early september 2004 and is currently postdoc at the Debye Institute in Utrecht.

Selected publications in the field of Statistical Mechanics of Simple Fluids:
 

"Effect of Macromolecular Crowding on the conformation of confined Chain Polymers" B. Martínez-Haya and M.C. Gordillo, Macromolecular Theory and Simulations, 14 (2005) p. 421 "Parsons-Lee and Monte Carlo study of soft repulsive nematogens"  A. Cuetos,  B. Martínez-Haya, S. Lago, L.F. Rull. Journal of Physical Chemistry B,  109 (2005) p.13729 "A Novel Orientation-dependent Potential Model for Prolate Mesogens"  A. Cuetos,  B. Martínez-Haya, S. Lago, L.F. Rull. Journal of Chemical Physics,  122 (2005)  024908 "Crowding Effects in Binary Mixtures of Rod-like and Spherical Particles"  S. Lago, A. Cuetos,  B. Martínez-Haya, L.F. Rull. Journal of Molecular Recognition, 17 (2004) p.417. "Liquid Crystal Behavior of the Kihara Fluid"  A. Cuetos,  B. Martínez-Haya, S. Lago, L.F. Rull, Physical Review E, 68 (2003) 0011704. "Monte Carlo Study of Liquid Crystal Phases of Hard and Soft Spherocylinders"  A. Cuetos,  B. Martínez-Haya, L.F. Rull, S. Lago. Journal of Chemical Physics, 117 (2002) p.2034. Erratum, ibid. 117 (2002) p.11405. "Gibbs-Ensemble Simulation of the Vapor-liquid Equilibrium of Square Well Spherocylinders" B. Martínez-Haya, L.F. Rull, A. Cuetos, S. Lago. Molecular Physics 99  (2001) p.509 "Analytical Solution to a Non-separable Interaction Model for a One-dimensional Fluid of Anisotropic Molecules near a Hard Wall" B. Martínez-Haya, J.M. Pastor and J.A. Cuesta. Physical Review E, 59 (1999) p.1957

My research in the field of Elementary and Photoinitated Reaction Dynamics

Experimental Research:
 

I did my Ph.D. with Prof. J.P. Toennies at the Max-Planck Institut für Strömungsforschung (Max-Planck Institute for Fluid Dynamics) in the city of Göttingen (Germany) between 1992 and 1996. My thesis project focused on the study of the elementary reaction F + H2 in a high resolution crossed molecular beam experiment. We managed to measure absolute differential state-to-state cross sections for the HF products and we investigated different variables that affect the reactivity and dynamics of this system (for instance initial rotation of the hydrogen molecule).
Later on, I joined the Reaction Dynamics and Spectroscopy Group lead by Javier Aoiz at the Physical Chemistry Department of the Universidad Complutense de Madrid. During my postdoctoral stay in Madrid (1997-1999) I worked on the design and set up of a system for Laser Multiphoton Ionization (REMPI) studies and carried out several experimental projects, such as the photodissociation of organosulfides and other methylated molecules (e.g., ICH3, CH3SCH3, CH3S2CH3), and the rotational relaxation of molecules (N2, CO, H2)  in supersonic expansions. These latter experiments are run in collaboration with Víctor Herrero and Isabel Tanarro from the Institute of the Structure of Matter of CSIC (Madrid). I am at present still actively involved with the Aoiz and Herrero groups in Madrid in experimental and theoretical (see below) research projects.
I have had a close collaboration with Mark Brouard (Oxford, England) and his group as visiting fellow of the Royal Society in the period 2001-2003. I was involved with the Brouard group in velocity-map ion-imaging experiments focused on different photoinitiated bimolecular reactions and on photodissociation and multiphoton ionisation processes on Cl2 and CH3S2CH3.  I have also collaborated in the past with D. Parker (Nijmegen, Holanda) and T.N. Kitsopoulos (Crete, Greece) in velocity mapping experiments on the photodissociation and multiphoton ionization of CH3SCH3.

Theoretical Research:
 

I have carried out theoretical investigations in the field of Reaction Dynamics, combining quantum and quasiclassical techniques. The aim of the studies was to obtain detailed information of dynamic relevance covering scalar observables such as state-to-state differential and integral cross sections or rate constants, as well as vectorial properties (polarization dependent cross sections) characterising the estereodynamics of the reaction. The chemical systems investigated are three-atom and four-atom bechmark gas-phase reactions with interest not only from a fundamental point of view, but also from industrial and environmental ones. These are a few examples:   H+H2 , F+H2 , O+H2 , and, more recently, H+O2 and Cl+O3

(copyright of the animation  Mark Brouard Group,Oxford)

Selected publications in the field of Elementary Reaction Dynamics:
 

"Quasiclassical determination of reaction probabilities as a function of the total angular momentum" F.J. Aoiz, V. Sáez-Rábanos, B. Martínez-Haya and T. González-Lezana, Journal of Chemical Physics, 123 (2005)  094101. "Photodissociation and Multiphoton Dissociative Ionisation Processes in CH3S2CH3 at 193 nm Studied using Velocity-map Imaging" B. Martínez-Haya, M.J. Bass, M. Brouard, C. Vallance, I. Torres, J. Barr. Journal of Chemical Physics, 120 (2004)  p.11042 "Angular momentum alignment of Cl(2P3/2) in the 308 nm photolysis of Cl2 determined using Fourier moment velocity-map imaging" M.J. Bass,  M. Brouard, A.P. Clark, C. Vallance and B. Martínez-Haya, Physical Chemistry Chemical Physics, 5 (2003) p. 856 "The photodissociation of CH3SCH3 and CD3SCD3 at 220--231nm investigated by velocity map ion imaging" B. Martínez-Haya, P. Quintana, L. Bañares , P. Samartzis, D.J. Smith,  T.N. Kitsopoulos, Journal of Chemical Physics, 114 (2001)  p. 4450. "The Low Temperature Rotational Relaxation of N2 studied with Resonance Enhanced Multiphoton Ionization" F.J. Aoiz, T. Díez Rojo, V.J. Herrero, B. Martínez-Haya, M. Menéndez, P. Quintana, L. Ramonat, I. Tanarro and E. Verdasco, Journal of Physical Chemistry, 103 (1999) p.823 "Rotational State Resolved Differential Cross Sections for the Reaction F+D2>DF+D at Collision Energies 140-240 meV" M.Faubel, B.Martínez-Haya, L.Y. Rusin, U. Tappe, J.P.Toennies, F.J.Aoiz and L.Bañares. Journal of Physical Chemistry, 102 (1998) p.8695. "State-to-state differential cross sections for the reaction F+D2 at 90meV: a crossed molecular beam experiment and a quantum mechanical study" M. Baer, M. Faubel, B. Martínez-Haya, L.Y. Rusin, U. Tappe y J.P. Toennies. Journal of Chemichal Physics, 108 (1998) p.9694 "Elastic and Rotationally Inelastic Scattering of Fluorine Atoms by Deuterium Molecules at 112meV Collision Energy" M. Ayabakan, M. Faubel, B. Martínez-Haya, L.Y. Rusin, M.B. Sevryuk, U. Tappe, J.P. Toennies. Chemical Physics 229 (1998) p.21 "Quantum mechanical and Quasi-classical Simulations of Molecular Beam Experiments for the F+H2>HF+H Reaction on two ab initio potential energy surfaces" J.F. Castillo, B. Hartke, H.J. Werner, F.J. Aoiz, L. Bañares and B. Martínez-Haya. Journal of Chemical Physics, 109 (1998) p.7224. "Experimental Absolute Cross Sections for the Reaction F+D2 at Collision Energies 90-240meV" M. Faubel, B. Martínez-Haya, L.Y. Rusin, U. Tappe and J.P. Toennies. Journal of Physical Chemistry, 101 (1997) p.6415 "The H+D2 Reaction in the Vicinity of the Conical Intersection" E. Wrede, L. Schnieder, K.H. Welge, F.J. Aoiz, L. Bañares, V.J. Herrero, B. Martínez-Haya and V. Sáez Rábanos Journal of Chemical Physics, 106 (1997) p.7862