Molecular dynamics simulation of iron nanoparticle sintering during flame synthesis |
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| Authors: | Ngoc Ha Nguyen Richter Henning John Z Wen |
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| Institution: | (1) Department of Mechanical and Mechatronics Engineering, University of Waterloo, Waterloo, ON, N2L 3G1, Canada;(2) Department of Chemistry, Center for Computational Science, Hanoi National University of Education, Hanoi, Vietnam;(3) Nano-C, Inc, 33 Southwest Park, Westwood, MA 02090, USA; |
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| Abstract: | The sintering process of iron nanoparticles produced in a flame environment is investigated by molecular dynamic (MD) simulations.
The thermodynamic characteristics and restructuring pathways are studied for two-body and three-body sintering processes.
The melting point, energy, and structures are computed for nanoparticles before and after sintering. A simplified model is
proposed to predict the equilibrium temperature of nanoparticles upon sintering. The MD results are used to explain the formation
mechanisms of two size ranges of nanoparticles during the flame synthesis. The role of sintering during nanoparticle growth
is analyzed. |
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