ArticleJournal of molecular modeling2026
Quantum topological modeling of asphaltene stabilization: unraveling steric shielding effects.
Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Authors and funding
12 authors.
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Abstract
contextThis computational study investigates the molecular-level interaction between asphaltene (AO) nanoaggregates and the amphiphilic 1-(octylamino)propan-2-ol (OAP) inhibitor using density functional theory (DFT) calculations and complementary experimental analysis. Quantum theory of atoms in molecules (QTAIM) analysis indicates that OAP interacts with the AO surface through non-covalent interactions, with binding energies reaching - 24.67 kJ/mol and |V
methodsA comprehensive quantum-topological framework encompassing DFT, QTAIM, ELF, and LOL was employed. Geometry optimizations and electronic structure calculations were performed in the gas phase using the Gaussian 09 package with the B3LYP hybrid functional, Grimme's D3(BJ) dispersion correction, and the 6-311G(d,p) basis set. Topological descriptors at bond critical points were computed using Multiwfn 3.8. HOMO/LUMO isosurfaces and molecular electrostatic potential (MEP) maps were generated using GaussView 06, optimized structures were visualized with VESTA 3.5.5, and three-dimensional NCI plots were rendered using the VMD software package. Complementary DLS measurements were performed at 298 K using a HORIBA LB-550 analyzer to provide experimental support for the computational analysis.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.