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Discussion on molecular dynamics (MD) simulations of the asphalt materials
The application of asphalt materials in pavement engineering has been increasingly
widespread and sophisticated over the past several decades. Variations in the properties of …
widespread and sophisticated over the past several decades. Variations in the properties of …
Model molecules mimicking asphaltenes
J Sjöblom, S Simon, Z Xu - Advances in colloid and interface science, 2015 - Elsevier
Asphalthenes are typically defined as the fraction of petroleum insoluble in n-alkanes
(typically heptane, but also hexane or pentane) but soluble in toluene. This fraction causes …
(typically heptane, but also hexane or pentane) but soluble in toluene. This fraction causes …
Unlocking plateau capacity with versatile precursor crosslinking for carbon anodes in Na-ion batteries
As the precursor material inherently determines the fundamental structure of hard carbons, a
direct manipulation of precursors at the molecular level promises enhanced flexibility in …
direct manipulation of precursors at the molecular level promises enhanced flexibility in …
Simulation of asphaltene aggregation through molecular dynamics: Insights and limitations
We report classical atomistic molecular dynamics simulations of four structurally diverse
model asphaltenes, a model resin, and their respective mixtures in toluene or heptane under …
model asphaltenes, a model resin, and their respective mixtures in toluene or heptane under …
A comprehensive review on the recent advances on the petroleum asphaltene aggregation
Asphaltene finds a distinguished position in current research on liquid and solid
hydrocarbon fuels due to its self-aggregating nature. The presence of asphaltene in crude …
hydrocarbon fuels due to its self-aggregating nature. The presence of asphaltene in crude …
Effects of the N, O, and S heteroatoms on the adsorption and desorption of asphaltenes on silica surface: A molecular dynamics simulation
The adsorption and desorption of asphaltene on silica surface is highly dependent on the
heteroatoms present in its structure. Herein, some model asphaltene molecules with …
heteroatoms present in its structure. Herein, some model asphaltene molecules with …
Reduction of water/oil interfacial tension by model asphaltenes: the governing role of surface concentration
In this work, pendant drop techniques and molecular dynamics (MD) simulations were
employed to investigate the effect of asphaltene concentrations on the interfacial tension …
employed to investigate the effect of asphaltene concentrations on the interfacial tension …
Alternation of asphaltene binding arrangement in the presence of chemical inhibitors: Molecular dynamics simulation strategy
Asphaltene deposition is one of the challenging issues in petroleum production and
transportation. Chemical inhibitors are commonly employed to mitigate the asphaltene …
transportation. Chemical inhibitors are commonly employed to mitigate the asphaltene …
Insight into the interfacial behavior of surfactants and asphaltenes: molecular dynamics simulation study
Heavy oil and bitumen drive the leading energy supply in Canada. Several techniques,
including in situ thermal methods and mining, have been applied to the recovery of these …
including in situ thermal methods and mining, have been applied to the recovery of these …
Interfacial and molecular interactions between fractions of heavy oil and surfactants in porous media: Comprehensive review
The oil production by the natural energy in oil reservoirs is decreasing gradually. Only 25–
30% of the world's reservoirs can be produced naturally, and different methods are …
30% of the world's reservoirs can be produced naturally, and different methods are …