REACTIVE MOLECULAR DYNAMICS SIMULATION AND CHEMICAL KINETIC EVALUATION OF COMBUSTION OF TRIETHYLALUMINIUM (TEA)
The combustion process of triethylaluminum is investigated by means of reactive molecular dynamics simulations using the ReaxFF force field. The behavior of the system in five different temperatures ranging from 2000-4000 K was evaluated. As a pyrophoric material, TEA reacts also with water, generat...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Sociedade Brasileira de Química
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| Series: | Química Nova |
| Subjects: | |
| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422018000500507&lng=en&tlng=en |