Ulviyya J. Yolchuyeva, Orhan R. Abbasov, Rena A. Jafarova, Gunay A. Hajiyeva, Ravan A. Rahimov, Nazli A. Mehdiyeva, Elnur E. Baloglanov
{"title":"硫杂原子对沥青质的溶解度和聚集性的研究:分子动力学模拟","authors":"Ulviyya J. Yolchuyeva, Orhan R. Abbasov, Rena A. Jafarova, Gunay A. Hajiyeva, Ravan A. Rahimov, Nazli A. Mehdiyeva, Elnur E. Baloglanov","doi":"10.1007/s00894-025-06358-z","DOIUrl":null,"url":null,"abstract":"<div><h3>Context</h3><p>This study describes the molecular dynamics (MD) simulations to investigate the effects of sulfur atom position on the solubility and aggregation properties of asphaltenes extracted from Zaghli crude oil (East Azerbaijan). Two different asphaltene models were studied, i.e., A1 with sulfur in the aromatic ring and A2 with sulfur in the aliphatic side chain. The radial distribution function (RDF) analysis revealed significant differences in aggregation trends. A1 exhibited rapid aggregation in both solvents used in the experiments, as evidenced by a significant decrease in the radius of gyration from 0.6 to 0.4 Å in octane and from 0.8 to 0.5 Å in xylene. In contrast, A2 showed increased solubility; especially in xylene with a marked increase in the radius of gyration from 0.5 to 2 Å. Furthermore, the energy analysis confirmed these results, i.e., A2 exhibited a higher total energy (451.16 kcal/mol) than A1 (221.28 kcal/mol); indicating a more energetically favorable and less aggregated state of A2. These computational results open up new possibilities for understanding the critical role of the sulfur atom position in the asphaltene structure on its aggregation propensity, which can be used to prevent asphaltene-related problems in the petroleum industry. The work is very useful in the oil industry for enhancing oil production by studying asphaltene solubility and aggregation.</p><h3>Methods</h3><p>MD simulations were performed using the COMPASS force field and Material Studio V.6 2017 software to evaluate the solubility of asphaltenes in octane and xylene solvents. Geometric optimization was carried out to address unstable interactions, with periodic boundary conditions applied. Simulations were conducted in the NVT ensemble at 298 K and 1 atm pressure, using a time step of 1 fs, a Nose thermostat for temperature control, and a Berendsen thermostat for pressure control. RDF analysis was utilized to examine the behavior of two distinct asphaltene models, which differed in the positioning of the sulfur atom, in the solvents. The total energy contributions, including van der Waals and electrostatic interactions, were also analyzed.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"31 5","pages":""},"PeriodicalIF":2.1000,"publicationDate":"2025-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"A study of asphaltene solubility and aggregation due to sulfur heteroatoms: molecular dynamics simulation\",\"authors\":\"Ulviyya J. Yolchuyeva, Orhan R. Abbasov, Rena A. Jafarova, Gunay A. Hajiyeva, Ravan A. Rahimov, Nazli A. Mehdiyeva, Elnur E. Baloglanov\",\"doi\":\"10.1007/s00894-025-06358-z\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><h3>Context</h3><p>This study describes the molecular dynamics (MD) simulations to investigate the effects of sulfur atom position on the solubility and aggregation properties of asphaltenes extracted from Zaghli crude oil (East Azerbaijan). Two different asphaltene models were studied, i.e., A1 with sulfur in the aromatic ring and A2 with sulfur in the aliphatic side chain. The radial distribution function (RDF) analysis revealed significant differences in aggregation trends. A1 exhibited rapid aggregation in both solvents used in the experiments, as evidenced by a significant decrease in the radius of gyration from 0.6 to 0.4 Å in octane and from 0.8 to 0.5 Å in xylene. In contrast, A2 showed increased solubility; especially in xylene with a marked increase in the radius of gyration from 0.5 to 2 Å. Furthermore, the energy analysis confirmed these results, i.e., A2 exhibited a higher total energy (451.16 kcal/mol) than A1 (221.28 kcal/mol); indicating a more energetically favorable and less aggregated state of A2. These computational results open up new possibilities for understanding the critical role of the sulfur atom position in the asphaltene structure on its aggregation propensity, which can be used to prevent asphaltene-related problems in the petroleum industry. The work is very useful in the oil industry for enhancing oil production by studying asphaltene solubility and aggregation.</p><h3>Methods</h3><p>MD simulations were performed using the COMPASS force field and Material Studio V.6 2017 software to evaluate the solubility of asphaltenes in octane and xylene solvents. Geometric optimization was carried out to address unstable interactions, with periodic boundary conditions applied. Simulations were conducted in the NVT ensemble at 298 K and 1 atm pressure, using a time step of 1 fs, a Nose thermostat for temperature control, and a Berendsen thermostat for pressure control. RDF analysis was utilized to examine the behavior of two distinct asphaltene models, which differed in the positioning of the sulfur atom, in the solvents. 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A study of asphaltene solubility and aggregation due to sulfur heteroatoms: molecular dynamics simulation
Context
This study describes the molecular dynamics (MD) simulations to investigate the effects of sulfur atom position on the solubility and aggregation properties of asphaltenes extracted from Zaghli crude oil (East Azerbaijan). Two different asphaltene models were studied, i.e., A1 with sulfur in the aromatic ring and A2 with sulfur in the aliphatic side chain. The radial distribution function (RDF) analysis revealed significant differences in aggregation trends. A1 exhibited rapid aggregation in both solvents used in the experiments, as evidenced by a significant decrease in the radius of gyration from 0.6 to 0.4 Å in octane and from 0.8 to 0.5 Å in xylene. In contrast, A2 showed increased solubility; especially in xylene with a marked increase in the radius of gyration from 0.5 to 2 Å. Furthermore, the energy analysis confirmed these results, i.e., A2 exhibited a higher total energy (451.16 kcal/mol) than A1 (221.28 kcal/mol); indicating a more energetically favorable and less aggregated state of A2. These computational results open up new possibilities for understanding the critical role of the sulfur atom position in the asphaltene structure on its aggregation propensity, which can be used to prevent asphaltene-related problems in the petroleum industry. The work is very useful in the oil industry for enhancing oil production by studying asphaltene solubility and aggregation.
Methods
MD simulations were performed using the COMPASS force field and Material Studio V.6 2017 software to evaluate the solubility of asphaltenes in octane and xylene solvents. Geometric optimization was carried out to address unstable interactions, with periodic boundary conditions applied. Simulations were conducted in the NVT ensemble at 298 K and 1 atm pressure, using a time step of 1 fs, a Nose thermostat for temperature control, and a Berendsen thermostat for pressure control. RDF analysis was utilized to examine the behavior of two distinct asphaltene models, which differed in the positioning of the sulfur atom, in the solvents. The total energy contributions, including van der Waals and electrostatic interactions, were also analyzed.
期刊介绍:
The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling.
Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry.
Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.