Modelling the Environmental Fate of Petroleum Hydrocarbons During Bioremediation

Wu, Guozhong; Coulon, Frédéric

doi:10.1007/8623_2015_121

Cited by 3 publications

(4 citation statements)

References 41 publications

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“…Therefore, there have been a number of experimental works on the adsorption kinetics and thermodynamics of oil on soil minerals, − which suggested that the oil adsorption depended on the mineral properties (e.g., chemical composition and particle size), oil properties (e.g., polarity, components, viscosity), and environmental conditions (e.g., temperature, aging time, pH, salinity). The rapid development of computational techniques such as molecular dynamics (MD) simulation offers essential assistance to gain insights into the environmental behavior of hydrocarbons if proper precautions are taken in the model construction and data analysis . We have a long-standing research interest in the molecular interactions between oil and soil minerals.…”

Section: Introductionmentioning

confidence: 99%

“…The rapid development of computational techniques such as molecular dynamics (MD) simulation offers essential assistance to gain insights into the environmental behavior of hydrocarbons if proper precautions are taken in the model construction and data analysis. 6 We have a long-standing research interest in the molecular interactions between oil and soil minerals. Previous applications of the MD simulation included, but were not limited to, its use for characterizing the distribution of oil fractions on the silica surface, 7 multiphase partitioning of oil fractions on the soil organic matter amended silica surface, 8 diffusion of polycyclic aromatic hydrocarbons inside the silica pores, 9 and self-aggregation and coaggregation of oil asphaltenes with humic acids in the clay pores.…”

Section: Introductionmentioning

confidence: 99%

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Insights into the Oil Adsorption and Cyclodextrin Extraction Process on Rough Silica Surface by Molecular Dynamics Simulation

et al. 2018

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Molecular dynamics simulation was performed to investigate the adsorption and aqueous extraction of oil contaminants on silica surface with various roughness. The oil dispersion and immersion were characterized by molecular configuration, adsorption energy, and contact angle, while the oil detachment in water and cyclodextrin solution was evaluated by the overall extractability, extractability from the individual groove, and free energy analysis. Results demonstrated that the main resistance for oil release from the relatively shallow grooves was the strong intermolecular interactions among the oil molecules orderly stacked inside the grooves. It highlighted the role of cyclodextrin in breaking through the energy barrier for pulling out one oil molecule from the tightly stacked oil structure, which resulted in the fast release of the remaining oil. Previous studies attributed the oil extraction to the sequestration of oil into the hydrophobic cavity of cyclodextrin, while our results demonstrated that such an inclusion process was critical in initially destroying the stable structure of the oil compacted inside the grooves but contributed little afterward. To the best of our knowledge, this was the first molecular-level study on the cyclodextrin-aided oil detachment from a mineral surface, which improves our understanding of the oil cleanup mechanisms during aqueous extraction.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Insights into the Oil Adsorption and Cyclodextrin Extraction Process on Rough Silica Surface by Molecular Dynamics Simulation

et al. 2018

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“…multi-layer perceptron and support vector regression) that have been successfully used in our previous studies for predicting environmental phenomenon. [25][26][27] Specific objectives of this study were to screen structural parameters that were significant to the asphaltene dimerization, predict asphaltene dimerization by structural parameter, and quantify the relative importance of each structural parameter to the asphaltene dimerization.…”

Section: Introductionmentioning

confidence: 99%

“…Although asphaltenes are complex heterogeneous fractions, a variety of asphaltene model molecules have been proposed by many research groups that can mimic the properties of asphaltenes, making it possible to address the above issue. In the present study, 28 asphaltene models from the literature were selected to explore the relationship between asphaltene dimerization and its molecular structure using conventional statistical methods (e.g., multiple linear regression) and machine learning methods (e.g., multilayer perceptron and support vector regression) that have been successfully used in our previous studies for predicting environmental phenomena. − Specific objectives of this study were to screen structural parameters that were significant to the asphaltene dimerization, predict asphaltene dimerization by structural parameter, and quantify the relative importance of each structural parameter to the asphaltene dimerization.…”

Section: Introductionmentioning

confidence: 99%

Correlating Asphaltene Dimerization with Its Molecular Structure by Potential of Mean Force Calculation and Data Mining

Zhu

Coulon

et al. 2018

Energy Fuels

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Asphaltene aggregation affects the entire production chain of the petrochemical industry, which also poses environmental challenges for oil pollution remediation. The aggregation process has been investigated for decades, but it remains unclear how the free energy of asphaltene association in solvents is correlated to its molecular structure. In this study, dimerization energies of 28 types of asphaltenes in water and toluene were calculated using the umbrella sampling method. Structural parameters related to the atom types and functional groups were screened to identify the factors most influencing the dimerization energy using multiple linear regression, multilayer perceptron, and support vector regression. Results demonstrated that the influence of molecular structure on asphaltene association in water was nonlinear, while attempts to capture the relationship using linear regression had larger error. The linkage per aromatic ring, number of aromatic carbons, and number of aliphatic chains were the top three factors accounting for 52% of the dimerization energy variation in water. Asphaltene dimerization in toluene was dominated by the content of sulfur in aromatic rings and the number of aromatic carbons which contributed to 55% of the energy variation. To the best of our knowledge, this was the first study successfully predicting asphaltene dimerization using molecular structure (R > 0.9) and quantifying simultaneously the relative importance of each structural parameter. The proposed modeling approach supported the decision making on the number of structural parameters to investigate for predicting asphaltene aggregation.

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Plant-bacteria synergism: An innovative approach for the remediation of crude oil-contaminated soils

Fatima¹,

Imran²,

Naveed³

et al. 2017

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Modelling the Environmental Fate of Petroleum Hydrocarbons During Bioremediation

Cited by 3 publications

References 41 publications

Insights into the Oil Adsorption and Cyclodextrin Extraction Process on Rough Silica Surface by Molecular Dynamics Simulation

Insights into the Oil Adsorption and Cyclodextrin Extraction Process on Rough Silica Surface by Molecular Dynamics Simulation

Correlating Asphaltene Dimerization with Its Molecular Structure by Potential of Mean Force Calculation and Data Mining

Plant-bacteria synergism: An innovative approach for the remediation of crude oil-contaminated soils

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