Research
Research activities in Dr. Stuart's laboratory involve computer simulations of complex systems. The group is interested in modeling problems such as the reactivity in condensed-phase hydrocarbons and liquid water, or the chemical effects that contribute to friction. These systems often involve chemical reaction and polarization dynamics that are beyond the capabilities of traditional molecular modeling potentials, but are too complex to treat with traditional quantum mechanical methods. Consequently, much of this work involves developing improved classical simulation methods for treating electrostatic interactions and chemical bonding effects.

Research efforts also involve the development of novel computer algorithms for molecular simulations, including algorithms for parallel computers, as well as efficient sampling and dynamics techniques. Chemical systems of interest include carbon nanotubes; polymerization and energetic processes in polymers; liquid water; and aqueous solvation.

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Recent Publications

1. H.Cheng, A.C.Cooper, G.P.Pez, M.K.Kostov, P.Piotrowski and S.J.Stuart, "Molecular Dynamics Simulations on the Effects of Diameter and Chirality on Hydrogen Adsorption in Single Walled Carbon Nanotubes", J.Phys Chem B 109 3780-3786 (2005). (PDF)

2. V. Raut, M. Agashe, S.J. Stuart, R.A. Latour, "Molecular Dynamics Simulations Of Peptide-Surface Interactions", Langmuir 21 1629-1639 (2005). (PDF)

3. M. Agashe, V. Raut, S.J. Stuart, R. A. Latour, "Molecular Simulation To Characterize The Adsorption Behavior Of A Fibrinogen gamma-Chain Fragment", Langmuir 21 1103 - 1117 (2005). (PDF)

4. O. Kum, B.Dickson, S.J. Stuart, B.P. Uberuaga and A.F. Voter, "n-Hexadecane Pyrolysis via Parallel Replica Dynamics", J. Chem. Phys. 121 9808-9819 (2004). (PDF)

5. M. Huhtala, A. Krasheninnikov, J. Aittoniemi, S.J. Stuart, K. NOrdlund and K. Kaski, "Improved mechanical load transfer between shells of multi-walled carbon nanotubes", Phys. Rev. B, 70 045404 (2004). (PDF)

6. Stuart, S.J., Hicks, J.M> and Mury, M.T., An Iterative Variable-Timestep Algorithm for Molecular Dynamics Simulations, Mol. Sim., 29, 177-186 (2003).

7. Rick, S.W., and Stuart, S.J., Potentials and Algorithms for Incorporating Polarizability in Computer Simulations, in Rev. Comp. Chem., v. 18, Lipkowitz, K.B. and Boyd, D.B., eds., VCH Publishers, New York, (2002), pp. 89-146.

8. Brenner, D.W., Shenderova, O.A., Harrison, J.A., Stuart, S.J., Ni, B., Sinnott, S.A, A Second-Generation Reactive Empirical Bond Order (REBO) Potential Energy Expression for Hydrocarbons, J. Phys.: Cond. Matt., 14, 783-802 (2002).

9. Stuart, S.J., Li, Y., Gowda, S.B., Sanghavi, H., and Mintmire, J.W., An Object-Oriented Framework for Parallel, Reactive Molecular Dynamics, Parallel Dist. Comp. Sys., 476-482 (2002).

10. Krantzman, K.D., Z. Postawa, B.J. Garrison, N. Winograd, S.J. Stuart, and J.A. Harrison, Understanding collision cascades in molecular solids. Nuclear Instruments & Methods in Physics Research Section B- Beam Interactions with Materials and Atoms, 2001. 180: p. 159-163.

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