Discussion on molecular dynamics (MD) simulations of the asphalt materials

H Yao, J Liu, M Xu, J Ji, Q Dai, Z You - Advances in Colloid and Interface …, 2022 - Elsevier
The application of asphalt materials in pavement engineering has been increasingly
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 …

Unlocking plateau capacity with versatile precursor crosslinking for carbon anodes in Na-ion batteries

X Zhao, P Shi, H Wang, Q Meng, X Qi, G Ai, F **e… - Energy Storage …, 2024 - Elsevier
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 …

Simulation of asphaltene aggregation through molecular dynamics: Insights and limitations

TF Headen, ES Boek, G Jackson, TS Totton… - Energy & …, 2017 - ACS Publications
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 …

A comprehensive review on the recent advances on the petroleum asphaltene aggregation

Z Rashid, CD Wilfred, N Gnanasundaram… - Journal of Petroleum …, 2019 - Elsevier
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 …

Reduction of water/oil interfacial tension by model asphaltenes: the governing role of surface concentration

C Jian, MR Poopari, Q Liu, N Zerpa… - The Journal of …, 2016 - ACS Publications
In this work, pendant drop techniques and molecular dynamics (MD) simulations were
employed to investigate the effect of asphaltene concentrations on the interfacial tension …

Insight into the interfacial behavior of surfactants and asphaltenes: molecular dynamics simulation study

M Ahmadi, Z Chen - Energy & Fuels, 2020 - ACS Publications
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 …

Interfacial and molecular interactions between fractions of heavy oil and surfactants in porous media: Comprehensive review

M Ahmadi, Q Hou, Y Wang, Z Chen - Advances in Colloid and Interface …, 2020 - Elsevier
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 …