Preliminary Results on Molecular Modeling of Asphaltenes Using Structure Elucidation Programs in Conjunction with Molecular Simulation Programs

Autor:	A. Y. Huc, M. J. Taylor, M. Vandenbroucke, I. Kowalewski, Jean-Loup Faulon
Rok vydání:	1996
Předmět:	Molecular dynamics Fuel Technology Molecular model Chemistry Chemical physics General Chemical Engineering Energy Engineering and Power Technology Molecule Mineralogy Molecular simulation Crude oil Asphaltene
Zdroj:	University of Manchester-PURE
ISSN:	1520-5029 0887-0624
DOI:	10.1021/ef950106t
Popis:	Molecular modeling using structure elucidation programs in conjunction with molecular simulation programs has been performed on asphaltene molecules, the heaviest fraction of crude oil, in order to obtain a chemical model allowing us to tentatively study their physicochemical properties. We have analyzed Boscan asphaltenes (Venezuela) derived from a marine source rock. The different steps of this molecular modeling are described. First, a 3-D chemical representation of Boscan asphaltene is defined from an analytical data set. Second, the results of molecular dynamic simulations indicate that only a few stable conformations are possible due to the high reticulation of the model of the asphaltene unit obtained.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9fdf77bb47aac79b317b8358fb598bbe https://doi.org/10.1021/ef950106t Zobrazit plný text záznamu