COMP 10 |
| Petar M. Mitrasinovic, Department of Chemistry, Department of Chemistry, Dalhousie University, Halifax, NS B3H 4J3, Canada |
| To produce low cost fullerenes by high-energy lasers, structure, stability, and nucleation of fullerene clusters are considered and related to the optimal control formulation at the molecular scale. Based upon indications that the behavior of the plasma/He interaction volume for laser ablation experiments essentially follows that for cathodic arc discharge experiments, the possible zones of formation of the large carbon molecules and the feasibility of a more efficient fullerene synthesis by lasers are discussed. We propose a computational algorithm linking fullerene yield and production rate to laser characteristics. The optimized plasma zones providing a C60 yield of 70% and a production rate of 5.14 g/min (PHe = 240 Torr; power density = 7×109 W cm-2, T = 2700 K) from a graphite target are identified and displayed as time response. Cathodic arc systems are suggested to be valuable tools in the determination of local conditions for fullerene formation. |
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Computers in Chemistry General
8:20 AM-12:20 PM, Sunday, August 22, 2004 Pennsylvania Convention Center -- 104A&B, Oral
Division of Computers in Chemistry |