2022-05-272022-05-272016-01-27AIRES, Júlio Cesar Nunes. Dinâmica Molecular de armazenamento de H2 em Nanotubos de Carbono sob Campo Elétrico externo. Orientador: Antônio Maia de Jesus Chaves Neto. 2016. 45 f. Dissertação (Mestrado em Engenharia Química) - Instituto de Tecnologia, Universidade Federal do Pará, Belém, 2016. Disponível em: http://repositorio.ufpa.br:8080/jspui/handle/2011/14372. Acesso em:.https://repositorio.ufpa.br/handle/2011/14372Several thermodynamic properties were analyzed through computer simulations systems, in which we used a carbon nanotube a gas molecule (H2), the very low initial temperature of 10-3K order. This H2 molecule was chosen because of its properties are of great application in different branches of study, the physical sciences, chemical and biological. The H2 molecule is individually relaxed inside and outside the nanotube during simulations. Each system was under the influence of a uniform electric field parallel to the carbon nanotube and the thermal effect on the initial temperature in the simulations generating the evanescent effect. Due to the electric field, the molecule rotates at a low temperature in orbit about the carbon nanotube while increasing the value of the electric field permitted the variation of the radius of the orbit atoms. The calculated amounts were the following: kinetic energy, potential energy, the total energy, temperature variation in situ, the molar entropy and the mean radius of the orbit atoms. The data suggest the action of the electric field is sufficient only to generate the evanescent attractive potential and this system can be used as a sensor selector atoms.Acesso AbertoAttribution-NonCommercial-NoDerivs 3.0 Brazilhttp://creativecommons.org/licenses/by-nc-nd/3.0/br/H2Mecânica molecularCampo elétricoEfeito evanescenteNanotubo de carbonoMolecular dynamicsElectric fieldEvanescence effectCarbon nanotubeDissertaçãoCNPQ::ENGENHARIAS::ENGENHARIA QUIMICAENGENHARIA DE PROCESSOS INORGÂNICOSDESENVOLVIMENTO DE PROCESSOS