Molecular Dynamics Simulations of Asphaltene Aggregation: Machine-Learning Identification of Representative Molecules, Molecular Polydispersity, and Inhibitor Performance

[Image: see text] Molecular dynamics simulations have been employed to investigate the effect of molecular polydispersity on the aggregation of asphaltene. To make the large combinatorial space of possible asphaltene blends accessible to a systematic study via simulation, an upfront unsupervised mac...

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Detalles Bibliográficos
Autores principales: Pétuya, Rémi, Punase, Abhishek, Bosoni, Emanuele, de Oliveira Filho, Antonio Pedro, Sarria, Juan, Purkayastha, Nirupam, Wylde, Jonathan J., Mohr, Stephan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9909787/
https://www.ncbi.nlm.nih.gov/pubmed/36777594
http://dx.doi.org/10.1021/acsomega.2c07120

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