Mary Jo Bojan

Instructor

203 Whitmore Laboratory

Email: mjb@chem.psu.edu

Phone: (814) 865-2895

Research Interests

Computer Simulations of adsorption at surfaces, Chemical Education

Theory and Simulation of Charge Transfer Reactions

Dr. Bojan has been doing research in the area of adsorption at heterogeneous surfaces using molecular dynamics and Monte Carlo simulation techniques. These techniques have been applied to such diverse systems as methane storage on graphitized surfaces, adsorption and transport of methane in coal, and gas storage in carbon nanotubes. Other studies involved the investigation of wetting behavior and phase transitions.

Dr. Bojan is also interested in Chemical Education. For the past 6 years, Penn State has offered a one credit course (Chem 6) for students to take concurrently with General Chemistry that is designed to help them develop skills needed to be successful. As the instructor in charge of Chem 6 she is able to explore methods of improving learning for students at risk for failure in the large lecture course. In the course Computer Applications in Chemistry, she is trying to develop projects that will enable students to increase their understanding of chemistry through use of standard software programs, computer simulations, and molecular modeling techniques.

B.S., DePaul University, 1981
Ph.D., Pennsylvania State University, 1986

Representative Publications

M. Mercedes Calbi, Silvina M. Gatica, Mary J. Bojan, George Stan and Milton W. Cole, Condensed phases of gases inside nanotube bundles, Rev. Mod. Phys, 73, 857-876 (2001). Abstract

M. J. Bojan, V. A. Bakaev, and W. A. Steele, Smart Monte Carlo Algorithm for the Adsorption of Molecules at a Surface, Mol. Simul., 23, 191 (1999).

S. Curtarolo, M. W. Cole, M. J. Bojan and W. A. Steele, Computer Simulations of the Wetting Properties of Neon on Heterogeneous Surfaces, Phys. Rev. E, 59, 4402-4407 (1999).

W. A. Steele, and M. J.Bojan; in Proc. Characterization of Porous Solids IV, Bath, 1996, (ed. B. McEnaney, T. Mays, J. Rouquérol, F. Rodríguez-Reinoso, K. S. W. Sing, and K. K. Unger), Computer Simulation Study of Sorption in Cylindrical Pores with Varying Pore-wall Heterogeneity, The Royal Society of Chemistry, Cambridge, U.K., p. 47 (1997).

M. J. Bojan and W. A. Steele, Computer Simulation of Sorption in Pores with Rectangular Cross Sections, Carbon, 36, 1417 (1998).

R. van Slooten, M. J. Bojan, and W. A. Steele, Simulation Studies of the High Temperature Adsorption of Methane in a Sulfided Graphite, Langmuir, 10 542 (1994).