Predicting Asphaltene Aggregate Structure from Molecular Dynamics Simulation: Comparison to Neutron Total Scattering Data
| Autor: | Thomas F. Headen, Michael P. Hoepfner |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Materials science
Scattering General Chemical Engineering Dispersity Energy Engineering and Power Technology 02 engineering and technology 021001 nanoscience & nanotechnology Computational physics Molecular dynamics Fuel Technology 020401 chemical engineering Deuterium Aggregate structure Neutron 0204 chemical engineering 0210 nano-technology Asphaltene |
| Zdroj: | Energy & Fuels. 33:3787-3795 |
| ISSN: | 1520-5029 0887-0624 |
| DOI: | 10.1021/acs.energyfuels.8b03196 |
| Popis: | Molecular dynamics (MD) simulation is quickly growing in popularity as a technique for understanding asphaltene aggregate structure and dynamics. However, verification of the results of simulations against experimental data has, to date, been sparse. Here, we present total scattering data from Athabasca asphaltenes, as both a solid and dispersed at high concentrations in deuterated 1-methylnaphthalene. The advantage of total scattering is that the expected scattering can be calculated from knowledge of the atomic positions in the system of question, meaning that simulation and experiment can be directly compared. We find that the MD simulations for model monodisperse systems reproduce the general form of the scattering curves well, particularly for the slope and shape for the small-angle scattering curve of dispersed asphaltenes. However, we find a number of limitations in the MD techniques as commonly used in the literature; specifically, the size of the aggregates formed is considerably smaller than obs... |
| Databáze: | OpenAIRE |
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