4 documents found, page 1 of 1
Quasiclassical study of a termolecular reaction: a more detailed description of...
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.
Quasiclassical study of a termolecular reaction: Application to the HO2 collisi...
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 cha...
Internal energy and temperature of a carbon nanotube
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 temperatur...
N-dimensional switch function for energy conservation in multiprocess reaction ...
Mogo, César; Brandão, J.The MReaDy program was designed for studying Multiprocess Reactive Dynamic systems, that is, complex chemical systems involving different and concurrent reactions. It builds a global potential energy surface integrating a variety of potential energy surfaces, each one of them representing an elementary reaction expected to play a role in the chemical process. For each elementary reaction, energy continuity prob...