Molecular insights into the dispersibility of asphaltene and crude oil rheological properties under the effect of multi-alkylated aromatic amides

Zhu, Bojin; Li, Zhen; Han, Tiankun; Yan, Youguo; Li, Jiawei; Zhang, Jun

doi:10.1016/j.ces.2023.119548

Cited by 4 publications

(3 citation statements)

References 78 publications

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“…MD simulations were performed using the GROMACS 2019.6 package, employing the CHARMM36 force field, which has proven its reasonability and validity and been widely used in the study of heavy oil systems. ,,, The particle-mesh Ewald (PME) , method was employed to perform Coulomb potential calculations, while hydrogen bond lengths were constrained using the LINCS algorithm . Prior to simulations, all molecules underwent Gaussian 09 conformational optimization at the B3LYP/6-311G** level, ,, with atomic charges obtained through the Multiwfn 3.7 package using the restrained electrostatic potential (RESP) fitting approach . The time step for MD simulations was 1 fs, and the periodic boundary conditions were applied in all directions of the simulated box.…”

Section: Simulation Methodsmentioning

confidence: 99%

“…26,27,33,34 The particle-mesh Ewald (PME) 35,36 method was employed to perform Coulomb potential calculations, while hydrogen bond lengths were constrained using the LINCS algorithm. 37 Prior to simulations, all molecules underwent Gaussian 09 conformational optimization at the B3LYP/6-311G** level, 24,26,27 with atomic charges obtained through the Multiwfn 3.7 38 package using the restrained electrostatic potential (RESP) fitting approach. 39 The time step for MD simulations was 1 fs, and the periodic boundary conditions were applied in all directions of the simulated box.…”

Section: Molecule Modelsmentioning

confidence: 99%

“…In our previous MD simulation works, 26,27 it was found that the viscosity of heavy oil systems depends on the dispersion of asphaltenes. The physics behind the high viscosity greatly differs for heavy oil systems containing differently sized asphaltenes.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Pathway of Oil-Soluble Additives to Reduce Heavy Crude Oil Viscosity Depends on the Molecular Characteristics of Asphaltene

Li,

Han,

et al. 2024

Energy Fuels

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The high viscosity of heavy crude oil hinders its efficient production and transportation. Oil-soluble viscosity reducers (VRs) are crucial for ensuring the world's energy needs are met; however, the molecular mechanism underlying the reduction of viscosity remains unclear, which obstructs the selection of VRs for specific heavy oil reservoirs and further development of VRs. In this work, using molecular dynamics (MD) and quantum mechanics (QM) simulations, modeled heavy oils and VRs were employed to explore the molecular pathways of VRs to reduce heavy oil viscosity. Taking structural analyses and interaction energy analyses together, for a small asphaltene surrogate whose molecules interact with each other via hydrogen bonds, VR molecules were interspersed within the spatial hydrogen bond network, leading to a relaxation of network configuration. However, for another asphaltene surrogate that tends to aggregate through face-to-face stacking, the viscosity reducer could adsorb onto the asphaltenes, resulting in a shielding effect on asphaltene nanoaggregates from other heavy oil components. Thus, the viscosity reduction pathways should be chosen according to the molecular characteristics of the asphaltenes. These molecular insights and implications are expected to facilitate the future design and application of oil-soluble VRs.

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Section: Simulation Methodsmentioning

confidence: 99%

Section: Molecule Modelsmentioning

confidence: 99%

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Pathway of Oil-Soluble Additives to Reduce Heavy Crude Oil Viscosity Depends on the Molecular Characteristics of Asphaltene

Li,

Han,

et al. 2024

Energy Fuels

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Experimental and Computational Study of Modified Biopolymer Xanthan Gum with Synthetic Vinyl Monomers for Enhanced Oil Recovery

Abou-alfitooh,

El-Hosiny,

El-hoshoudy

2024

J Polym Environ

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Utilizing xanthan gum, a biodegradable polymer, in enhanced oil recovery (EOR) is imperative wherever there is a need for innovation in oil production that is both cost-effective and environmentally friendly. Xanthan, chosen for its natural sourcing, availability, controllability, eco-friendliness, and biodegradability, proves resilient against harsh reservoir conditions owing to its rigid structure and elongated polysaccharide chains. This study investigates two modified xanthan gum composites, achieved by grafting with synthetic vinyl monomers through emulsified polymerization. Spectroscopic characterization using FTIR and 1H-NMR, along with surface morphology analysis via atomic force microscopy (AFM) and thermal behavior screening through TGA analysis, elucidates the properties of these modified composites. Rheological behavior under reservoir conditions, including stress scanning and viscosity/shear rate dependency, was evaluated. Material modeling with the Materials Studio program simulated the equilibrium adsorption of xanthan and modified biopolymer chains on SiO2-quartz crystal to assess wettability alteration. Simulation results indicate that XG-g-AM, MMA&TEVS exhibit greater stability and surface coverage with more negative electrostatic energies compared to XG and XG-g-AM&MMA. The laboratory runs on a sandstone-packed model to identify the disclosed XG-g-AM&MMA and XG-g-AM, MMA&TEVS biopolymers as promising EOR candidates and wettability modifiers in challenging sandstone reservoirs, as per experimental outcomes.

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Nonlinear relationship between heavy oil viscosity and asphaltene dispersion: A molecular dynamics simulation study

Zhang,

Zhu,

Yuan

et al. 2024

Chemical Engineering Science

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Molecular insights into the dispersibility of asphaltene and crude oil rheological properties under the effect of multi-alkylated aromatic amides

Cited by 4 publications

References 78 publications

Pathway of Oil-Soluble Additives to Reduce Heavy Crude Oil Viscosity Depends on the Molecular Characteristics of Asphaltene

Pathway of Oil-Soluble Additives to Reduce Heavy Crude Oil Viscosity Depends on the Molecular Characteristics of Asphaltene

Experimental and Computational Study of Modified Biopolymer Xanthan Gum with Synthetic Vinyl Monomers for Enhanced Oil Recovery

Nonlinear relationship between heavy oil viscosity and asphaltene dispersion: A molecular dynamics simulation study

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