Structure of Asphaltene Molecules and Nanoclusters Based on Them

Dolomatov, M. Yu.; Shutkova, S. A.; Bakhtizin, R. Z.; Dolomatova, M. M.; Latypov, K. F.; Гильманшина, Карина Айдаровна; Badretdinov, Bulat R.

doi:10.1134/s0965544120010077

Cited by 10 publications

(3 citation statements)

References 21 publications

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“…DFT can also be extended to account for the time-dependent (TD) nature of electromagnetic waves and used to model excited states [28]. DFT calculations are also the most widely used approach to model the structure, photophysics, and photochemistry of organic molecules, including BrC [29][30][31][32].…”

Section: Introductionmentioning

confidence: 99%

TD-DFT Monitoring of the Absorption Spectra of Polycyclic Aromatic Hydrocarbons over the Basque Country, Spain

González-Berdullas

Silva

2021

Sustainable Chemistry

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Brown carbon is a type of carbonaceous aerosol with strong light absorption in the ultraviolet and visible wavelengths that leads to radiative forcing. However, it is difficult to correlate the chemical composition of brown carbon with its atmospheric light absorption properties, which translates into significant uncertainty. Thus, a time-dependent density functional theory (TD-DFT) approach was used to model the real-world absorption properties of 14 polycyclic aromatic hydrocarbons (PAHs) over three regions of the Basque Country (Spain): Bilbao, Urretxu, and Azpeitia. The data were corrected for atmospheric concentration. The results show that the absorption spectra over each region are qualitatively identical, with the absorption intensities being significantly higher over Bilbao than over Azpeitia and Urretxu. Furthermore, it was found that the light absorption by PAHs should be more relevant for radiative forcing when it occurs at UVA and (sub)visible wavelengths. Finally, among the 14 studied PAHs, benzo[b]fluoranthene, pyrene, fluoranthene, benzo[a]pyrene, and benzo[k]fluoranthene and benzoperylene were identified as the molecules with larger contributions to radiative forcing.

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Section: Introductionmentioning

confidence: 99%

TD-DFT Monitoring of the Absorption Spectra of Polycyclic Aromatic Hydrocarbons over the Basque Country, Spain

González-Berdullas

Silva

2021

Sustainable Chemistry

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“…In the literature, different models of asphaltenes have been proposed [60][61][62][63]. In all cases of published literature, asphaltenes have been acknowledged to be among the heteroatoms consisting of several fused benzene rings with polar functional groups [64], with minor concentrations of trace metals [65,66].…”

Section: Backgroundsmentioning

confidence: 99%

Theoretical Interpretation of pH and Salinity Effect on Oil-in-Water Emulsion Stability Based on Interfacial Chemistry and Implications for Produced Water Demulsification

Miadonye,

Amadu

2023

Processes

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The petroleum industry produces thousands of barrels of oilfield waters from the initial stage driven by primary production mechanisms to the tertiary stage. These produced waters contain measurable amounts of oil-in-water emulsions, the exact amounts being determined by the chemistry of the crude oil. To meet strict environmental regulations governing the disposal of such produced waters, demulsification to regulatory permissible levels is required. Within the electric double layer theory, coupled with the analytical solutions to the Poisson–Boltzmann Equation, continuum electrostatics approaches can be used to describe the stability and electrokinetic properties of emulsions. In the literature, much of the surface charge density and zeta potential relationship to emulsion stability has been confined to systems with less salinity. In this paper, we have exploited the theoretical foundations of the electric double layer theory to carry out theoretical evaluations of emulsion salinity based on zeta potential and surface charge density calculations. Most importantly, our approaches have enabled us to extend such theoretical calculations to systems of the higher salinity characteristic of oil-in-water emulsions found in oilfield-produced waters, based on crude oil samples from the literature with varying surface chemistry. Moreover, based on the definition of acid crude oils, our choice of samples represents two distinct classes of crude oils. This approach enabled us to evaluate the stability of emulsions associated with these produced oilfield waters in addition to predicting the potential of demulsification using demulsifiers. Given that the salinity range of this study is that encountered with the vast majority of produced oilfield waters, the findings from our theoretical predictions are perfect guides as far as emulsion stability is concerned.

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“…DFT can also be extended to account for the time-dependent (TD) nature of electromagnetic waves and used to model excited states [28]. DFT calculations are also the most widely used approach to model the structures, photophysics, and photochemistry of organic molecules, including BrC [29][30][31][32].…”

Section: Introductionmentioning

confidence: 99%

Revisiting the Absorption Spectra of Polycyclic Aromatic Hydrocarbons over Porto (Portugal) by TD-DFT Calculations

Fernandes

Macedo

Silva

et al. 2022

Sustainable Chemistry

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Brown carbon is a type of strong light-absorbing carbonaceous aerosol associated with radiative forcing. Nevertheless, the difficulty in correlating the chemical composition of brown carbon with its light absorption properties impairs the proper elucidation of its role in radiative forcing. Here, we have used a time-dependent density functional theory (TD-DFT)-based procedure to revisit the “real-world” absorption spectra of polycyclic aromatic hydrocarbons (PAHs) over the city of Porto, in Portugal, while correcting the spectra for their quantity in PM10 particulate matter. Our aim is to, by comparing these new results with those obtained previously regarding PM2.5 data, evaluate the role of different groupings of particulate matter in the light absorption of brown carbon. The results indicate that irrespective of the absorption spectra corresponding to their PM10 or PM2.5 data, the studied PAHs should contribute to radiative forcing by light absorption at UVA and (sub)visible wavelengths. However, the identity of the individual PAH species that contribute the most for the considered wavelengths can be quite different. Thus, different groupings of particulate matter appear to provide distinct contributions to light absorption and radiative forcing over the same location, even when considering the same class of molecular compounds.

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Structure of Asphaltene Molecules and Nanoclusters Based on Them

Cited by 10 publications

References 21 publications

TD-DFT Monitoring of the Absorption Spectra of Polycyclic Aromatic Hydrocarbons over the Basque Country, Spain

TD-DFT Monitoring of the Absorption Spectra of Polycyclic Aromatic Hydrocarbons over the Basque Country, Spain

Theoretical Interpretation of pH and Salinity Effect on Oil-in-Water Emulsion Stability Based on Interfacial Chemistry and Implications for Produced Water Demulsification

Revisiting the Absorption Spectra of Polycyclic Aromatic Hydrocarbons over Porto (Portugal) by TD-DFT Calculations

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