Beatriz H. Cardelino

Contact information 
Office:          Science Center Building Room 376
Phone:         404-270-5741
Fax:              404-270-5752
                     cardelino@spelman.edu



Beatriz H. Cardelino works in the area of computational chemistry. She has two active areas of research: numerical simulations of chemical vapor deposition reactors and prediction of nonlinear optical properties of organic materials.

A. Numerical simulations of chemical vapor deposition reactors.

The simulations are based on coupled fluid dynamics and chemical kinetic equations. The models require thermodynamic and transport properties for all the species present in the reactor. They also require rate constants for all reactions included in the model. She predicts thermodynamic properties based on quantum mechanic calculations and statistical thermodynamics, mainly using density functional theory. She predicts transport properties based on molecular mechanics calculations. With respect to reactions involving homolytic dissociations, she developed a computational semi-classical procedure to determine the rate constants, using quantum mechanics for the initial and final states and transition state theory for the intermediate steps. At the present time, she is working in the prediction of interfacial reactions, using a multi-layered approach, where substrates are modeled using molecular mechanics and adsorbates are modeled by quantum mechanics.

Selected publications in this area:

1. “Advanced Computational Modeling for Growing III-V Materials in a High-Pressure Chemical Vapor-Deposition Reactor”; B. H. Cardelino, C. E. Moore, C. A. Cardelino, N. Dietz; in "Operational Characteristics and Crystal Growth of Nonlinear Optical Materials II", R. B. Lal and D. O. Frazier, editors; Proceedings of SPIE-The International Society for Optical Engineering Vol. 5912, 59120F1-14 (2005).

2. “Kinetics of epitaxy”; K. J. Bachmann, B. H. Cardelino, C. E. Moore; in Encyclopedia of Materials: Science and Technology; Update 2004; K. H. J. Buschow, R. W. Cahn, M. C. Flemings, B. Ilschner, E. J Kramer and S. Mahajan, editors; Elsevier Science, Amsterdam, The Netherlands, to be published.

3. “Semiclassical calculation of reaction rate constants for homolytical dissociation reactions of interest in OMCVD”; B. H. Cardelino, C. E. Moore, C. A. Cardelino, S. D. McCall, D. O. Frazier, K. J. Bachmann; J. Physical Chemistry A, Vol. 107, pp. 3708-3718 (2003).

4. “Theoretical study of indium compounds of interest for organometallic chemical vapor deposition”; B. H. Cardelino, C. E. Moore, C. A. Cardelino, D. O. Frazier, K. J. Bachmann; Journal of Physical Chemistry A, Vol. 105, pp. 849-868 (2001)

5. “Modeling and real-time process monitoring of organometallic chemical vapor deposition of III-V phosphides and nitrides at low and high pressures”; K. J. Bachmann, B. H. Cardelino, C. E. Moore, C. A. Cardelino, N. Sukidi, S. McCall; Materials Research Society Symp. Proc.”In Situ Process Diagnostics and Modeling”; Eds. A. Ochello, A. R. Krauss, E. A. Irene, J. A. Schultz; Vol. 569, pp. 59-70 (1999)

6. “Development of an advanced computational models for OMCVD of Indium Nitride”; C. A. Cardelino, C. E. Moore, B. H. Cardelino, N. Zhou, S. Lowry, A. Krishnan, D. O. Frazier, K. J. Bachmann; SPIE-Int. Soc. Opt. Eng. Vol. 3625, pp. 447-458 (1999)

B. Pediction of nonlinear optical properties of organic materials.

She has developed computational procedures to determine second and third-order polarizabilities of relatively large organic molecules, based on semiempirical quantum mechanics.

Selected publications in this area:

1. “Thermally stable heterocyclic imines as new potential NLO materials”; V. V. Nesterov, M. Yu. Antipin, V. N. Nesterov, C. E. Moore, B. H. Cardelino, T. V. Timofeeva; Journal of Physical Chemistry B, Vol. 108, pp. 8531-8539 (2004).

2. “Experimental and theoretical study of the structure of N,N-dimethyl-4-nitroaniline derivatives as model compounds for non-linear optical materials”; O. Ya. Borbulevych, R. D. Clark, A. Romero, L. Tan, M. Yu. Antipin, V. N. Nesterov. B. H. Cardelino, C. E. Moore, M. Sanghadasa, T. V. Timofeeva; J. Molecular Structure,Vol. 604, pp. 73-86 (2002).

3. “Molecular modeling and experimental investigations of nonlinear optical compounds –monosubstituted derivatives of dicyanovinylbenzene”; T. V. Timofeeva, V. N. Nesterov, M. Y. Antipin, R. D. Clark, M. Sanghadasa, B. H. Cardelino, C. E. Moore, D. O. Frazier; Journal of Molecular Structure Vol. 519, pp. 225-241 (2000)

4. “Second-order nonlinear optical crystal susceptibility: computational approach”; T. V. Timofeeva, K. Y. Suponitsky, B. H. Cardelino, R. D. Clark; SPIE Vol. 3796, pp. 229-237 (1999)

5. “Molecular static third-order polarizabilities of carbon-cage fullerenes and their correlation with three geometric properties: symmetry, aromaticity, and size”; C. E. Moore, B. H. Cardelino, D. O. Frazier, J. Niles, X. -Q. Wang; J. Molec. Struc. (Theochem), Vol. 454, pp. 135-148 (1998)

6. “Ab-initio calculations on the diacetylene dimer: HCCCC(H)C(H)CCCH”; B. H. Cardelino, C. E. Moore, D. O. Frazier, D. G. Musaev, K. Morokuma; Intern. J. Quantum Chemistry, Vol. 66, pp. 189-202 (1998)

7. “Molecular modeling of the compounds with nonlinear optical properties”; T. V. Timofeeva, B. H. Cardelino, R. D. Clark; Proceedings NASA University Research Centers Conference, Vol. III, pp. 656-662 (1998)

8. “Effect of halogenation on the nonlinear optical properties of porphyrin and substituted porphyrins”; B. H. Cardelino, C. E. Moore, A. Benloss, A. N. Thompson, R. A. Richards, C. A. Roney, M. Sanghadasa; Proceedings NASA University Research Centers Conference, Vol. III, pp. 663-670 (1998).

9. “Theoretical and experimental study of the second-order polarizabilities of Schiff’s bases for nonlinear optical applications”; K. Bhat, J. Choi, S. D. McCall, M. D. Aggarwal, B. H. Cardelino, C. E. Moore, B. G. Penn, D. O. Frazier, M. Sanghadasa, T. A. Barr, N. B. Laxmeshwar; Computational Materials Science Vol. 8, pp. 309-316 (1997).

10. “Calculation of static third-order polarizabilities of large organic molecules”; B. H. Cardelino, C. E. Moore, D. O. Frazier; J. Phys. Chem. A, Vol. 101, pp. 2207-2214 (1997).

11. “X-ray crystal structures, molecular mechanics calculations and calculations of the nonlinear polarizabilities of diacyanovinylbenzene and its methoxy derivatives, and comparison with experimental values of ”; M. Y. Antipin, T. A. Barr, B. H. Cardelino, R. D. Clark, C. E. Moore, T. Myers, B. Penn, M. Romero, M. Sanghadasa, T. V. Timofeeva; J. Phys. Chem. B, Vol. 101, 2770-2781 (1997)

12. “Aromaticity and conjugation effects on the nonlinear optical properties of multidimensional molecules”; B. H. Cardelino, C. E. Moore; SPIE-Int. Soc. Opt. Eng. Vol. 2852, pp. 153-161 (1996).

13. “Static third-order polarizability calculations for C60, C70, and C84”; C. E. Moore, B. H. Cardelino, X. -Q. Wang; J. Phys. Chem. Vol. 100, p. 4685-8 (1996).

14. “Microgravity studies of organic and polymeric materials”, D. O. Frazier, B. H. Cardelino and C. E. Moore, editors. NASA Conference Publication 3250 (1993); ISSN: 0191-7811.

15. “Prediction of nonlinear optical properties of organic materials”, B. H. Cardelino, C. E. Moore and S. Zutaut; NASA Conference Publication 3250, p. 153-7 (1993).

16. “Molecular design of the non-linear optical properties and synthesis of organic molecules”,R. D. Clark, B. Penn, C. Moore, L. Tan, A. Martinez, E. Romero, J. Ballard, B. Cardelino and M. Sanghadasa; Proceedings of the Science and Technology Alliance Materials Conference, Greensboro, NC (1993); p. 243-50 (1994).

17. “Static second-order polarizability calculations for large molecular systems”, B. H. Cardelino, C. E. Moore and R. E. Stickel, Journal of Physical Chemistry, Vol. 95, p. 8645-52 (1991).

18. “Growth of bulk single crystals of organic materials for nonlinear optical devices: an overview”, B. G. Penn, B. H. Cardelino, C. E. Moore, A. W. Shields, and D. O. Frazier, Progress in Crystal Growth and Characterization of Materials, Vol. 22, p. 19-51 (1991).

19. “Static second-order polarizabilities of aminobenzophenones and nitrobenzophenones”, C. E. Moore and B. H. Cardelino, Journal of Molecular Structure (Theochem), Vol. 232,p. 79-96 (1991).