DETERMINAÇÃO DOS PARÂMETROS CINÉTICOS E SIMULAÇÃO COMPUTACIONAL DO PERFLUOROPOLIÉTER (PFPE) EMPREGADO COMO LUBRIFICANTE SINTÉTICO
This work aims to determine the kinetic parameters of the thermal decomposition of a lubricating grease based on perfluoropolyether (PFPE) and the computational simulation of this decomposition. The determination of kinetic parameters of thermal decomposition was done by thermal analysis using therm...
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| Format: | Article |
| Language: | English |
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Sociedade Brasileira de Química
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| Series: | Química Nova |
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| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422019004700760&lng=en&tlng=en |
| _version_ | 1818064789171077120 |
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| author | Ellen Cristine Araújo Rosa Rene Francisco Boschi Gonçalves Marcela Galizia Domingues Luiz Eduardo Nunes Almeida Antônio Carlos Silva José Atílio Fritz Fidel Rocco |
| author_facet | Ellen Cristine Araújo Rosa Rene Francisco Boschi Gonçalves Marcela Galizia Domingues Luiz Eduardo Nunes Almeida Antônio Carlos Silva José Atílio Fritz Fidel Rocco |
| author_sort | Ellen Cristine Araújo Rosa |
| collection | DOAJ |
| description | This work aims to determine the kinetic parameters of the thermal decomposition of a lubricating grease based on perfluoropolyether (PFPE) and the computational simulation of this decomposition. The determination of kinetic parameters of thermal decomposition was done by thermal analysis using thermogravimetry (TG) at different heating rates (β) of 10, 15 and 20 ºC min-1. With the TG curves obtained, the kinetic parameters were determined by the kinetics methods of Goldfarb et al. and Duvvuri et al., Flynn-Wall-Ozawa and Kissinger. The activation energy of the thermal decomposition of the PFPE grease in the kinect models ranged from 63.54 to 112.3 kJ mol-1. The results of the thermogravimetry indicated that the PFPE grease is thermally stable up to 300 ºC. A simulation of the thermal decomposition of the PFPE oil base was carried out by molecular dynamics simulation, using LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) in a temperature range of 0 to 3500 K during 50 ps. The value of the activation energy in the simulation was 92 kJ mol-1. The results show that PFPE oil base and PFPE lubricant grease can be used in high-temperature applications. |
| first_indexed | 2024-12-10T14:41:34Z |
| format | Article |
| id | doaj.art-9d33a071798c4de4b1f48d8e75e8b871 |
| institution | Directory Open Access Journal |
| issn | 1678-7064 |
| language | English |
| last_indexed | 2024-12-10T14:41:34Z |
| publisher | Sociedade Brasileira de Química |
| record_format | Article |
| series | Química Nova |
| spelling | doaj.art-9d33a071798c4de4b1f48d8e75e8b8712022-12-22T01:44:40ZengSociedade Brasileira de QuímicaQuímica Nova1678-706442776076710.21577/0100-4042.20170387S0100-40422019004700760DETERMINAÇÃO DOS PARÂMETROS CINÉTICOS E SIMULAÇÃO COMPUTACIONAL DO PERFLUOROPOLIÉTER (PFPE) EMPREGADO COMO LUBRIFICANTE SINTÉTICOEllen Cristine Araújo RosaRene Francisco Boschi GonçalvesMarcela Galizia DominguesLuiz Eduardo Nunes AlmeidaAntônio Carlos SilvaJosé Atílio Fritz Fidel RoccoThis work aims to determine the kinetic parameters of the thermal decomposition of a lubricating grease based on perfluoropolyether (PFPE) and the computational simulation of this decomposition. The determination of kinetic parameters of thermal decomposition was done by thermal analysis using thermogravimetry (TG) at different heating rates (β) of 10, 15 and 20 ºC min-1. With the TG curves obtained, the kinetic parameters were determined by the kinetics methods of Goldfarb et al. and Duvvuri et al., Flynn-Wall-Ozawa and Kissinger. The activation energy of the thermal decomposition of the PFPE grease in the kinect models ranged from 63.54 to 112.3 kJ mol-1. The results of the thermogravimetry indicated that the PFPE grease is thermally stable up to 300 ºC. A simulation of the thermal decomposition of the PFPE oil base was carried out by molecular dynamics simulation, using LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) in a temperature range of 0 to 3500 K during 50 ps. The value of the activation energy in the simulation was 92 kJ mol-1. The results show that PFPE oil base and PFPE lubricant grease can be used in high-temperature applications.http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422019004700760&lng=en&tlng=ensynthetic lubricantperfluoropolyetherthermal analysiscomputational simulation, molecular dynamics |
| spellingShingle | Ellen Cristine Araújo Rosa Rene Francisco Boschi Gonçalves Marcela Galizia Domingues Luiz Eduardo Nunes Almeida Antônio Carlos Silva José Atílio Fritz Fidel Rocco DETERMINAÇÃO DOS PARÂMETROS CINÉTICOS E SIMULAÇÃO COMPUTACIONAL DO PERFLUOROPOLIÉTER (PFPE) EMPREGADO COMO LUBRIFICANTE SINTÉTICO Química Nova synthetic lubricant perfluoropolyether thermal analysis computational simulation, molecular dynamics |
| title | DETERMINAÇÃO DOS PARÂMETROS CINÉTICOS E SIMULAÇÃO COMPUTACIONAL DO PERFLUOROPOLIÉTER (PFPE) EMPREGADO COMO LUBRIFICANTE SINTÉTICO |
| title_full | DETERMINAÇÃO DOS PARÂMETROS CINÉTICOS E SIMULAÇÃO COMPUTACIONAL DO PERFLUOROPOLIÉTER (PFPE) EMPREGADO COMO LUBRIFICANTE SINTÉTICO |
| title_fullStr | DETERMINAÇÃO DOS PARÂMETROS CINÉTICOS E SIMULAÇÃO COMPUTACIONAL DO PERFLUOROPOLIÉTER (PFPE) EMPREGADO COMO LUBRIFICANTE SINTÉTICO |
| title_full_unstemmed | DETERMINAÇÃO DOS PARÂMETROS CINÉTICOS E SIMULAÇÃO COMPUTACIONAL DO PERFLUOROPOLIÉTER (PFPE) EMPREGADO COMO LUBRIFICANTE SINTÉTICO |
| title_short | DETERMINAÇÃO DOS PARÂMETROS CINÉTICOS E SIMULAÇÃO COMPUTACIONAL DO PERFLUOROPOLIÉTER (PFPE) EMPREGADO COMO LUBRIFICANTE SINTÉTICO |
| title_sort | determinacao dos parametros cineticos e simulacao computacional do perfluoropolieter pfpe empregado como lubrificante sintetico |
| topic | synthetic lubricant perfluoropolyether thermal analysis computational simulation, molecular dynamics |
| url | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422019004700760&lng=en&tlng=en |
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