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Author: anne chaka

Displaying records 11 to 20 of 24 records.
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11. The third industrial fluid properties simulation challenge
Published: 9/7/2007
Authors: F Case, John Brennan, Anne Marie Chaka, Kerwin Dobbs, Daniel G Friend, David Frurip, Peter A. Gordon, J Moore, Raymond Dale Mountain, J Olson, Richard Ross, Martin Schiller, Vincent K Shen
Abstract: The third Industrial fluid properties simulation challenge was held from March to September 2006. As in the previous two events, contestants were challenged to predict specific, industrially relevant, properties of fluid systems. Their efforts were ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=901597

12. Electronically Induced Atom Motion in Engineered CoCu Nanostructures
Published: 8/18/2006
Authors: Joseph A Stroscio, Francesca M Tavazza, Jason Crain, Robert Celotta, Anne Marie Chaka
Abstract: We have measured the quantum yield for exciting the motion of a single Co atom in CoCu^dn^ linear molecules constructed on a Cu(111) surface. The Co atom switched between two lattice positions during electron excitation from the tip of a scanning tun ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=620586

13. Ferryl (Fe=O) Termination of the Hematite a-Fe2O3(0001) Surface
Published: 3/1/2005
Authors: C Lemire, S Bertarione, A Zechina, D Scarano, Anne Marie Chaka, H J Freund
Abstract: Using scanning tunnelling microscopy and infrared reflection absorption spectroscopy we have observed that the alpha-Fe2O3(0001) surface unexpectedly exhibits ferryl (Fe=O) groups, which may coexist with domains of the Fe-terminated surface. The ab i ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831949

14. Chemical, Magnetic and Charge Ordering in the System Hematite-Ilmenite, Fe2O3-FeTiO3
Published: 1/17/2005
Authors: Benjamin P Burton, Anne Marie Chaka, D J Singh
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=850794

15. The First Industrial Fluid Properties Simulation Challenge
Published: 3/1/2004
Authors: F Case, Anne Marie Chaka, Daniel G Friend, David Frurip, J Golab, R Johnson, J Moore, Raymond Dale Mountain, J Olson, Martin Schiller, J Storer
Abstract: The Industrial Fluid Properties Simulation Challenge [1] was established to promote the use of molecular simulation methods to predict industrially relevant materials properties. The organizing committee (the authors of this paper) also wished to es ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831866

16. The Industrial Fluid Properties Simulation Challenge
Published: 3/1/2004
Authors: Raymond Dale Mountain, F Case, Anne Marie Chaka, Daniel G Friend, David Frurip, Russell D Johnson III, J Golab, P Kolar, J Moore, J Olson, Martin Schiller, J Storer
Abstract: This poster describes the results, activities, and philosophy of the Industrial Fluids Simulation Challenge. The recently completed open competition challenged practitioners of molecular simulation to calculate accurate physical properties for pure ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831894

17. Surface Oxygen Chemistry of a Gas Sensing Material: SnO^d2^(101)
Published: 1/1/2004
Authors: M Batzill, K Katsiev, Anne Marie Chaka, A C Diebold
Abstract: Experimental techniques and density functional theory have been employed to identify the surface composition and structure of SnO^d2^(101). The stoichiometric Sn^u4+^O^d2^^u2-^ surface is only stable at high oxygen chemical potential. For lower oxi ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831887

18. A Hybrid, Quantum-Classical Approach for the Computation of Dislocation Properties in Real Materials: Method, Limitations and Applications
Published: Date unknown
Authors: Francesca M Tavazza, Lyle E Levine, Anne Marie Chaka
Abstract: In this work we introduce a hybrid ab initio-classical simulation methodology designed to incorporate the chemistry into the description of phenomena that, intrinsically, require very large systems to be properly described. This hybrid approach allo ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=853469

19. Atomistic Insights into Disclocation Dynamics in Metal Forming
Published: Date unknown
Authors: Francesca M Tavazza, Anne Marie Chaka, Lyle E Levine
Abstract: Almost all of the mechanical behavior changes that occur during plastic deformation result from the evolution of dislocation structures. Statistical models, like strain percolation theory, have been developed to understand the transport of dislocati ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=853338

20. Crystal Asymmetry Induces Single-Atom Chain Formation in Gold Nanowires
Published: Date unknown
Authors: Francesca M Tavazza, A Hasmy, Lyle E Levine, Anne Marie Chaka, Luis Cipriano Rincon, M Marquez, Carlos A Gonzalez
Abstract: We performed density functional theory and tight-binding molecular dynamics calculations to investigate the formation of suspended linear atom chains when stretching gold nanowires along the [110] crystal orientation. We determined that the chain fo ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=853491