Density functional theory for the thermodynamic gas-phase investigation of butanol biofuel and its isomers mixed with gasoline and ethanol.

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第一作者： Marcelo Gonçalves,Martins

第一单位： Laboratory of Preparation and Computation of Nanomaterials, Federal University of Pará, C. P. 479, Belém, PA, 66075-110, Brazil.

作者： Marcelo Gonçalves,Martins ^[1] ; Tiago,da Silva Arouche ^[2] ; Abel Ferreira Gomes,Neto ^[1] ; Jorddy Neves,da Cruz ^[1] ; Fabio Luiz Paranhos,da Costa ^[1] ; Lindemberg Lima,Fernandes ^[3] ; Raul Nunes,de Carvalho Junior ^[4] ; José Francisco,da Silva Costa ^[2] ; Antonio Maia,de Jesus Chaves Neto ^[5]

作者单位： Laboratory of Preparation and Computation of Nanomaterials, Federal University of Pará, C. P. 479, Belém, PA, 66075-110, Brazil. ^[1] Post-Graduation Program of Natural Resources Engineering of Amazon, Institute of Technology, State University of Pará, 2626, Belém, PA, 66050-540, Brazil. ^[2] Universidade Federal de Goiás, Campus Jatai, Jataí, GO, 75801-615, Brazil. ^[3] ITEC, Faculdade de Engenharia Sanitaria e Ambiental - FAESA, Universidade Federal do Pará, Rua Augusto Correa, s/n, Guamá, Belem, PA, 66075-110, Brazil. ^[4] Faculdade de Engenharia de Alimentos, Universidade Federal do Pará, Rua Augusto Corrêa, Guamá, Belém, PA, 66075110, Brazil. ^[5] Universidade Federal do Pará, Campus Abaetetuba, Ramal Manoel de Abreu, S/n - Mutirão, Abaetetuba, PA, 68440-000, Brazil. ^[6] Laboratory of Preparation and Computation of Nanomaterials, Federal University of Pará, C. P. 479, Belém, PA, 66075-110, Brazil. amchaves@ufpa.br. ^[7] Post-Graduation Program of Natural Resources Engineering of Amazon, Institute of Technology, State University of Pará, 2626, Belém, PA, 66050-540, Brazil. amchaves@ufpa.br. ^[8]

关键词 Biofuel Combustion enthalpy DFT Heat Molecular docking Thermodynamic properties

DOI 10.1007/s00894-021-04681-9

PMID 33575832

发布时间 2021-03-09

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