New Methods for Quantum Mechanical Reaction Dynamics

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H. Garofalini. "Molecular Dynamics Study of Silica-Alumina Interfaces". J. Phys. Chem. 100 2201-2205 (1996). 20. S. Blonski and S. H. Garofalini. "Atomistic Structure of Calcium Silicate Intergranular Films in Alumina Studied by Molecular Dynamics Simulations". J. Am. Ceram. Soc. 80, [8] 1997-2004 (1997). 21. D. A. Litton and S. H. Garofalini. "Atomistic Structure of Sodium and Calcium Silicate Intergranular Films in Alumina by Molecular Dynamics". J. Mat. Res. 14 1418-1429 (1999). 22. D. A. Litton and S.

Interfaces in Heterogeneous Ceramic Systems · 59 Thermochemistry of Sapphire Wetting by Steel Containing Both Aluminum and Titanium The Effect of Atmospheric Nitrogen on Contact Angle In order to better understand the atmosphere-dependent wetting of steels containing aluminum and titanium, a series of experiments was performed in which the contact angle of a drop was measured as the furnace atmosphere was changed. A drop of steel containing aluminum and/or titanium was formed in an atmosphere of pure hydrogen, then nitrogen was introduced to the atmosphere in a stair-step fashion, as described previously.

R. Meyer, A. I. Kirkland and D. Nguyen-Mahn. in ¡3th European Microscopy Congress 59-63 (2004). 40. S. Zhang and S. H. Garofalini. "Molecular dynamics simulations of the effect of the composition of calcium alumino-silicate intergranular films on alumina grain growth". J. Phys. Chem. B (in press). Interfaces in Heterogeneous Ceramic Systems · 25 Molecular Dynamics Simulations of the Effect of the Composition of Intergranular Films Table I. 1350 Table II. 024 A (Pm) 234 230 235 230 233 230 230 234 234 234 220 220 223 221 γ..

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New Methods for Quantum Mechanical Reaction Dynamics
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