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- Quasiclassical study of a termolecular reaction: a more detailed description of the HO2 collisional stabilization processPublication . Mogo, César; Brandão, João; Wang, Wenli; Coelho, Daniela; Rio, CarolinaWe present detailed studies of the collisional stabilization of the HO*2 radical in a mixture of hydrogen atoms and oxygen molecules using molecular dynamic studies and accurate potential energy surfaces. Following previous work on this process's global temperature and pressure dependencies, we analyze each collider's role and estimate specific rate constants and their temperature dependence.
- Internal energy and temperature of a carbon nanotubePublication . Coelho, Daniela V.; Brandão, João; Mogo, CésarModelling the hydrogen combustion reaction confined in carbon nanotubes (CNTs) implies the effective control of the initial conditions of position and velocities of the gas and of the nanocontainer, so as to reproduce the pressure and temperature of the system. In this work, the initial conditions of the gas particles were randomly generated according to the Maxwell-Boltzmann distributions at a given temperature. As for the CNT structure, we follow a procedure which relates the internal energy of the CNT to its temperature, which allowed us to define the kinetic energy to distribute in order to obtain a CNT at the same temperature as the reactive mixture. Results indicate that we can locate the carbon atoms at their equilibrium geometries and use 3Nk(B)T for their average kinetic energy.
- Quasiclassical study of a termolecular reaction: Application to the HO2 collisional stabilization processPublication . Mogo, César; Brandão, João; Wang, Wenli; Coelho, Daniela; Rio, CarolinaWe present a multiprocess reaction dynamics program to study the termination reaction H + O-2 + M -> HO2 + M, one main uncertainty source in hydrogen combustion studies. We simulate the behavior of a mixture of hydrogen atoms and oxygen molecules at different conditions of temperature and pressure, using classical mechanics and accurate Potential Energy Surfaces. In this simulation we treat all the reaction channels, including the stabilization step, in the same dynamical procedure. The contribution of the collisional effects on all the reactions is also accounted for. Following the fate of the excited HO2* radical, we analyze the collisional stabilization and estimate the kinetic parameters of the involved reactions. A Lindemann-Hinshelwood type reaction scheme is shown to be able to describe the kinetics of this reaction as a function of pressure and temperature. This way, we propose a procedure to directly study termolecular reactions.