James D. Kubicki

Department of Geosciences and Materials Research Institute

The Pennsylvania State University

University Park , PA , 16802

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(i) Professional preparation

California State University at Fullerton , Geology - B.S., 1983

Yale University , Geochemistry - Ph.D., 1990

Postdoctoral Institutions

Carnegie Institution of Washington - Mineral Physics - 1990

California Institute of Technology - Igneous Petrology - 1991-93

Space & Naval Warfare Systems Center , San Diego (NRC) - Environmental Chemistry 1994-98

(ii) Appointments

1998-present Assistant Professor of Geochemistry, Pennsylvania State University

1997-98 Senior Principal Engineer, Computer Sciences Corporation

1994-96 National Research Council Associate; Naval Command, Control, and Ocean Surveillance Center

1991-93 Schlumberger Postdoctoral Fellow; California Institute of Technology

1989-90 Carnegie Institution of Washington Postdoctoral Fellow

(iii) Selected Publications: 5 most closely related to this project

Kubicki J.D. and Heaney P.J. (2003) Molecular orbital modeling of aqueous organosilicon complexes: implications for silica biomineralization. Geochim. Cosmochim. Acta , 67, 4113.

Bandura A.V. and Kubicki J.D. (2003) Derivation of force field parameters for TiO 2-H 2O systems from ab initio calculations. Journal of Physical Chemistry B, 107 : 11072 .

Felipe M., Xiao Y. and Kubicki J.D. (2001) Molecular orbital modeling and transition state theory in the geosciences. In Molecular Modeling Theory: Applications in the Geosciences, Reviews in Mineralogy and Geochemistry, Geochemical Society of America , 42, 485-531.

Kubicki J.D., Itoh M.J., Schroeter L.M., Nguyen B.N., and Apitz S.E. (1999) Attenuated total reflectance Fourier-transform infrared spectroscopy of carboxylic acids adsorbed onto mineral surfaces. Geochim. Cosmochim. Acta, 63, 2709-2725.

Kubicki J.D., Itoh M.J., Schroeter L.M., Apitz S.E. (1997) The bonding mechanisms of salicylic acid adsorbed onto illite clay: An ATR-FTIR and MO study. Env. Sci. Tech.31, 1151-1156.

(iv) Synergistic Activities

Program Chair for ACS Division of Geochemistry (2004-2005).

Leader of the Petroleum Research Fund Summer School on Molecular Modeling in Environmental and Geochemistry (2004)

Member of the Environmental Molecular Science Institute (EMSI) - The Center for Environmental Molecular Sciences at Stony Brook.

Member of Center for Environmental Chemistry and Geochemistry (CECG) and Biogeochemical Research Initiative in Education (BRIE).

Sponsorship of undergraduate research in Summer Research Opportunity Program (2001-2002)

Investigator on DURIP project to create a Center for Materials Simulation with Materials Science, Physics and Chemistry departments.

(v) Collaborators and Other Affiliations

(a) Collaborators and Co-Editors - Andrei Bandura, St. Petersburg State University, Russia; John Bargar, Stanford University; Susan L. Brantley, PSU; Jon Chorover, University of Arizona; Louise J. Criscenti, Sandia National Laboratories; Randy T. Cygan, Sandia National Laboratories; Jim Davis, USGS, Menlo Park; Meny Elimelech, Yale University; Andrew Felmy, Pacific Northwest National Laboratories; Peter Heaney, PSU; Bruce Logan, PSU; Serguei Lvov, PSU; Mike Machesky, Illinois State Water Survey; Carlo Pantano, PSU; Per Persson, Umeå University; Mike Toplis, CRPG-CNRS; Jim Rustad, Pacific Northwest National Laboratories; Danny Rye, Yale University; Ignacio Sainz-Diaz, Dept. of Earth Sciences and Environmental Chemistry, Spain; Jacques Schott, Université Paul Sabatier; Dan Sykes, PSU; Timothy Tambach, University of Amsterdam; Darrel Velegol, PSU; Dave Wesolowski, Oak Ridge National Laboratories; Yitian Xiao, Exxon-Mobil Upstream Research; Andy Zimmerman; PSU

(b) Graduate and Postdoctoral Advisors

Graduate Advisor: Dr. Antonio C. Lasaga, Yale University

Postdoctoral Advisor: Dr. Russell J. Hemley, Carnegie Institution of Washington

Postdoctoral Advisor: Dr. Edward M. Stolper and Geoffrey A. Blake, Caltech

Postdoctoral Advisor: Dr. Sabine E. Apitz, SPAWAR, San Diego , CA

(c) Thesis Advisor and Postdoctoral-Scholar Sponsor

Postdoctoral associates - Louise J. Criscenti, Sandia National Laboratories, Chad C. Trout, The Pennsylvania State University

Other professionals - Andrei V. Bandura, St. Petersburg State University, Russia, Ignacio Sainz-Diaz, Dept. of Earth Sciences and Environmental Chemistry, Spain

Graduate Students - Kramer Campen, The Pennsylvania State University (Ph.D.)

Shawn Goldman, The Pennsylvania State University (Ph.D.)

Mihali Felipe, Yale University (Ph.D.)

Kideok Kwon, The Pennsylvania State University (Ph.D.)

Undergraduate Students - Mika Itoh ( University of San Diego ), Lynnette Schroeter (USCD), Bao Nguyen (UCSD), Kim Salandro (PSU), Kimberly Kline (PSU), Vicky Vry (PSU/Leeds), Brad Smoyer (PSU), Grisselle Ortiz ( University of Puerto Rico )

Results from Prior NSF Support

PIs - J. D. Kubicki and Serguei Lvov

(a) Award No. - EAR-0073722 - $140,000 - Period of Support – 07/01/00 – 06/30/02

(b) Title – Adsorption of cations on mineral-aqueous solution interfaces at elevated temperatures

(c) A total of 5 papers and 6 presentations resulted from the prior NSF-supported research. Two research associates participated in this project: Dr. Andrei Bandura who is a scientist in the former Soviet Union working at St. Petersburg State University , and Dr. Ignacio Sainz-Diaz who visited PSU on a NATO postdoctoral fellowship. Both learned new computational techniques as part of this project. This research has been used to develop a force field for use in molecular dynamics simulations of the rutile and aqueous solutions. The structure of adsorbed Sr 2+ and Zn 2+ have also been modeled.

PIs - B. E. Logan, J. D. Chorover, D. Velegol, J. D. Kubicki, and M. Elimelech

(a) Award No. - CHE-0089156 - $2,900,00- Period of Support – 01/01/01 – 12/31/05

(b) Molecular level analysis of macromolecule-surface interactions in bacterial adhesion

(c) Four papers and 9 presentations have resulted thus far from this ongoing research. A postdoctoral associate, Chad Trout, and two Ph.D. students, Kramer Campen and Kideok Kwon, have been trained under this grant. This research has determined mechanisms for various components of bacterial surface interactions with silica and Fe-oxides.

PIs - Reeder R. J., Schoonen M. A., Grey C. P., Parise J. B., Phillips B., Jacobsen C., Fisher N. S., Halada G., Strongin D., and Kubicki J. D.

(a) Award No. - Not known - $392,500- Period of Support – 09/01/02 – 8/31/07

(b) Stony Brook-BNL collaboration to establish a Center for Environmental Molecular Sciences

(c) This contract with SUNY Stony Brook is relatively recent and has not resulted in publications, but two are in preparation. Three presentations (two at national ACS meetings and one at SETAC) have been made under this grant.