Multiscale computational simulation of pollutant behavior at water interfaces
The investigation of pollutant behavior at water interfaces is critical to understand pollution in
aquatic systems. Computational methods allow us to overcome the limitations of …
aquatic systems. Computational methods allow us to overcome the limitations of …
A comprehensive review on the significant tools of asphaltene investigation. Analysis and characterization techniques and computational methods
M Hassanzadeh, M Abdouss - Journal of Petroleum Science and …, 2022 - Elsevier
After years of research into the heavy components of crude oil, asphaltenes are still one of
the most complex and unknown organic molecules. During these years, asphaltene has …
the most complex and unknown organic molecules. During these years, asphaltene has …
Comprehensive molecular scale modeling of anionic surfactant-asphaltene interactions
Asphaltene is the heaviest fraction of oil sands/bitumen, which is also the leading cause of
these oil resources' high viscosity value. Nowadays, steam with additives is used to make oil …
these oil resources' high viscosity value. Nowadays, steam with additives is used to make oil …
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 …
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 …
Understanding the effect of pH on the solubility and aggregation extent of humic acid in solution by combining simulation and the experiment
Molecular dynamics (MD) simulations were performed to investigate the dynamics of humic
acid (HA) in an aqueous solution and the influence of pH, temperature, and HA …
acid (HA) in an aqueous solution and the influence of pH, temperature, and HA …
Computational Chemistry as Applied in Environmental Research: Opportunities and Challenges
The constant development of computer systems and infrastructure has allowed
computational chemistry to become an important component of environmental chemistry …
computational chemistry to become an important component of environmental chemistry …
Molecular dynamics studies of interaction between asphaltenes and solvents
S Yaseen, GA Mansoori - Journal of Petroleum Science and Engineering, 2017 - Elsevier
Understanding of the molecular interaction between asphaltenes and other molecules,
which may act as its solvents, provides insights into the nature of its stability in petroleum …
which may act as its solvents, provides insights into the nature of its stability in petroleum …
Molecular dynamics simulations of asphaltene aggregation under different conditions
The formation of organic sediments, especially asphaltene in reservoirs, wells and
equipment, has a harmful effect on the oil production economy, which reduces oil production …
equipment, has a harmful effect on the oil production economy, which reduces oil production …
Effect of non-ionic surfactants on the adsorption of polycyclic aromatic compounds at water/oil interface: A molecular simulation study
Hypothesis Molecular simulations can provide unique insights into the adsorption and
intermolecular interactions of polycyclic aromatic compounds (PACs) and non-ionic …
intermolecular interactions of polycyclic aromatic compounds (PACs) and non-ionic …