Evidence for asphaltene nanoaggregation in toluene and heptane from molecular dynamics simulations (Record no. 170176)
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| 000 -LEADER | |
|---|---|
| fixed length control field | 02310nab a2200181 4500 |
| 008 - CÓDIGOS DE INFORMACIÓN DE LONGITUD FIJA - INFORMACIÓN GENERAL | |
| Campo de control de longitud fija | 260224s2009 xxu |
| 245 00 - TITULO | |
| Título | Evidence for asphaltene nanoaggregation in toluene and heptane from molecular dynamics simulations |
| 260 ## - PUBLICACION, DISTRIBUCION, ETC | |
| Lugar de publicación, distribución, etc. | |
| Nombre de publicador, distribuidor, etc. | |
| Fecha de publicación, distribución, etc. | mar./abr. 2009 |
| 270 ## - FECHA DE CARGA | |
| Fecha de carga | 2009-08-07 ; 2009-07-23 |
| 300 ## - DESCRIPCION FISICA | |
| Otra extensión | 10 p. ; 1220-1229 |
| 520 ## - RESUMEN, ETC | |
| Resumen | Resúmen del autor: Molecular dynamics simulation techniques have been used to study the nanoaggregation of one resin and two asphaltene structures, generated by an updated quantitative molecular representation (QMR) technique (Boek, E. S., Yakovlev, D. S., and Headen, T. F.Energy Fuels, manuscript submitted), in toluene and heptane. Analysis of the simulation trajectories, to yield the separation of asphaltene or resin pairs, over a 20 ns simulation has been used to investigate aggregation dynamics. The structure of aggregates has been investigated by the calculation of the asphaltene-asphaltene and resin-resin radial distribution functions, g(r), and the average angle between the polyaromatic planes as a function of separation. We calculate, for the first time, the asphaltene-asphaltene potential of mean force (PMF) from the g(r) and separately by a constraint force method. In general, it is observed that the asphaltenes form dimers and trimers in both toluene and heptane. Once formed, the dimers and trimers can separate and reform other aggregates with other asphaltene molecules. Aggregates persist for longer in heptane than in toluene. The resin molecule forms no aggregates in toluene, with some aggregation occurring in heptane. Significant peaks in the asphaltene-asphaltene g(r) are seen in both toluene and heptane between 0.5 and 1 nm separation. This is strong evidence for asphaltene nanoaggregation from molecular dynamics simulations. At the lowest separations, the angle between the aromatic planes is close to parallel. The calculated potential of the mean force gives similar results for both methods. For the asphaltene molecules in both toluene and heptane, free energy of dimer formation ranged from -6.6 to -12.1 kJ mol-1. |
| 773 0# - CORRECCIÓN | |
| Título | Energy & fuels |
| Partes relacionadas | 23 |
| 942 ## - DESC. DE MATERIAL | |
| Tipo de item KOHA | Artículo de Revista |
| 100 1# - RESPONSABLE PERSONAL | |
| Apellido, Nombre | Headen, Thomas F. |
| 9 (RLIN) | 41544 |
| 650 #0 - MATERIA | |
| Término tópico | Asfaltenos |
| 9 (RLIN) | 20433 |
| Biblioteca propietaria | Biblioteca actual | Fecha de adquisición | Inventario | Total de préstamos | Inventario | Fecha de carga | Tipo de item KOHA |
|---|---|---|---|---|---|---|---|
| Biblioteca Alejandro Angel Bulgheroni | Biblioteca Alejandro Angel Bulgheroni | 05/03/2026 | 200045003 | 200045003 | 05/03/2026 | Artículo de Revista |
