Article
Chemistry, Physical
Pengfei Yu, Xueqian Liu, Haoran Zhu, Yang Zhou, Dehua Lai, Haoping Peng, Yun Lei
Summary: This study investigated the effect of cooling rates on asphaltene aggregation behavior using molecular dynamics simulations. The results showed that slower cooling rates led to nucleation aggregation behavior, while faster cooling rates induced coalescence aggregation.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2023)
Article
Energy & Fuels
Ivan Moncayo-Riascos, Monica M. Lozano, Bibian A. Hoyos, Camilo A. Franco, Masoud Riazi, Farid B. Cortes
Summary: This study investigated the rheological behavior of asphaltenes dissolved in aromatic solvents of different chemical nature through experiments and molecular dynamics simulations. Significant differences in viscosity of asphaltene solutions in different solvents were found, attributed to synergic interactions between asphaltene aggregates and solvents. The smallest aggregation size was observed in o-xylene solutions, indicating the impact of solvent type on asphaltene behavior.
Article
Chemistry, Physical
Adel Eftekhari, Javad Sayyad Amin, Sohrab Zendehboudi
Summary: In this study, molecular dynamics (MD) simulations were used to investigate the influence of pressure on asphaltene aggregation. The results showed that the number and size of asphaltene aggregates decreased significantly with increasing pressure, due to the delay in aggregate growth and enhanced solubility parameter. Additionally, the molecular interactions and movement of asphaltene were found to change with pressure. The MD results were consistent with laboratory data.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Energy & Fuels
Jun Woo Park, Ki Bong Lee
Summary: This study evaluated the application of molecular dynamics (MD) simulations to solvent deasphalting (SDA) by comparing the extent of asphaltene aggregation with experimental results under near-critical operating conditions. The results showed that MD simulations could accurately predict asphaltene aggregation and separated oil phases, demonstrating promising practical applications in developing SDA processes.
Article
Energy & Fuels
Orlando Villegas, Germain Salvato Vallverdu, Brice Bouyssiere, Socrates Acevedo, Jimmy Castillo, Isabelle Baraille
Summary: The study reveals that not only the tendency of asphaltene to form aggregates but also the factors allowing the stable dispersion of asphaltene aggregates are important. Molecular dynamics simulations suggest that the dipole moment of asphaltene aggregate models tends to zero when the number of molecules in the aggregate is large, contributing significantly to the dispersion of these aggregates.
Article
Chemistry, Physical
Mahmoud Rahmati
Summary: The investigation focused on the aggregation of N9 asphaltene molecules in aromatic solvents, revealing that their tendency to aggregate is influenced by the OH groups and pi-stacking interactions between carbon rings. The behavior of N9 asphaltene molecules varies in different aromatic solvents, with complete solubility in phenols and closer proximity in isopropylbenzene. The results confirm the impact of molecular structure, including poly aromatic compounds, heteroatoms, and aliphatic chains, on the aggregation mechanism.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Energy & Fuels
Zhen Li, Ke Gong, Junfeng Wang, Yujian Hao, Youguo Yan, Jun Zhang
Summary: This study investigated the behavior of asphaltene aggregation in gas flooding using molecular dynamic simulations. The results showed that the degree of asphaltene aggregation is high in CO2 flooding and increases with decreasing temperature, providing insights into controlling asphaltene precipitation in gas flooding.
Article
Chemistry, Multidisciplinary
Mingxuan Li, Yupeng Tian, Chuangye Wang, Cuiyu Jiang, Chaohe Yang, Longli Zhang
Summary: This study investigated the effect of temperature on asphaltene precipitation during crude oil production. The results revealed that the solubility of asphaltene increased with temperature and smaller particle size led to higher dispersion rate. Different asphaltenes showed different sensitivity to temperature. The aggregate structure was found to be an important factor for asphaltene stability. X-ray diffraction and molecular dynamics simulation were used to support the findings.
Article
Biochemical Research Methods
Farid Faraji Chanzab, Saber Mohammadi, Fatemeh Alemi Mahmoudi
Summary: A comprehensive study using molecular dynamics technique was conducted to investigate the behavior of PAP molecules in a n-heptane/toluene solution and the role of SWCNTs, both bare and functionalized with carboxyl groups, in the aggregation of PAP molecules. The study found that the CNTs hindered the association of PAP molecules through steric hindrance and adsorption mechanisms. The presence of carboxyl groups on the CNTs improved the stability and adsorption of PAP molecules. The results have implications for future research on controlling asphaltene precipitation in the oil industry.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Construction & Building Technology
Fenghua Nie, Wei Jian, Zechuan Yu, Cheuk Lun Chow, Denvid Lau
Summary: In this study, a new coarse-grained model is developed to investigate the formation of aggregated microstructures in asphaltene. The results show that asphaltene disks gradually adjust their positions and orientations during equilibrium process, forming columnar structures containing packed asphaltene disks. The packing fraction and microstructures are influenced by the aspect ratio, temperature, and pressure of asphaltene disks. This coarse-grained model helps understand the formation mechanism of asphaltene agglomerates and provides insights for solving aggregation problems in asphaltene systems.
CONSTRUCTION AND BUILDING MATERIALS
(2023)
Article
Chemistry, Physical
Ali Ghamartale, Sohrab Zendehboudi, Nima Rezaei, Ioannis Chatzis
Summary: Chemical inhibitors, such as surfactants, can improve the asphaltene stability in crude oil by disrupting the asphaltene aggregation intensity and aggregate characteristics. Molecular dynamics simulations show that increasing the concentration of chemical inhibitors can reduce the aggregation intensity of asphaltenes. The research also reveals that the addition of certain inhibitors can significantly affect the dispersity and shape of aggregates, especially for specific types of asphaltenes.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Xueqian Liu, Haoran Zhu, Shuangshuang Li, Yuming Gao, Han Wang, Yang Zhou, Haoping Peng, Yun Lei, Pengfei Yu
Summary: For many years, the petroleum industry has focused on the aggregation of asphaltene. However, the microscopic process of asphaltene aggregation remains poorly understood. In this study, molecular dynamics simulation was used to investigate asphaltene aggregation in an asphaltene-heptane-toluene system. The results revealed the interaction between asphaltene molecules during this process, providing insights into the diffusion rate, aggregation behavior, and energy characteristics. These findings contribute to a better understanding of asphaltene molecule interactions and offer theoretical support for flow assurance in asphaltene oil production systems.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Multidisciplinary
Qin Li, Chunmei Xiong, Hongli Liu, Huizhen Ge, Xiaojun Yao, Huanxiang Liu
Summary: The study reveals that proanthocyanidin B2 can inhibit the aggregation of Tau hexapeptide PHF6 by transforming its structure and the S3 site is identified as the most potential binding site.
FRONTIERS IN CHEMISTRY
(2021)
Article
Construction & Building Technology
Xinyan Li, Wei Cao
Summary: The use of recycled asphalt materials in the pavement industry has been driven by economic and environmental sustainability. This study used molecular dynamics simulations and quantum chemical calculations to investigate the impact of oxidation on asphaltenes and the deagglomerating potential of three selected additives. The results showed that oxidation strengthened the binding between the asphaltenes, promoting their aggregation. Among the additives, tributyl citrate exhibited the highest rejuvenating effectiveness. The additives weakened the asphaltene interactions to different degrees, but the reversing effects were limited compared to the unaged state.
CONSTRUCTION AND BUILDING MATERIALS
(2023)
Article
Energy & Fuels
Felipe Perez, Alberto Striolo, Jianxin Wang, Joseph Patterson, Ramesh Kini
Summary: The effect of pressure on asphaltene aggregation is studied using molecular simulations. The results show that asphaltene-solvent interactions dominate asphaltene behavior, and the onset pressure of aggregation is identified.
Article
Computer Science, Interdisciplinary Applications
Jeff T. Gostick, Niloofar Misaghian, Jianhui Yang, Edo S. Boek
Summary: A new algorithm for simulating volume-controlled invasion of a non-wetting phase into voxel images is presented, offering advantages over traditional pressure-based invasion methods. By incrementally increasing saturation, the algorithm allows for accurate prediction of defending phase trapping and provides a capillary pressure curve with characteristic jumps. Results show that the proposed method is a superset of the morphological approach and can achieve similar results to multiphase lattice Boltzmann simulations in less time.
COMPUTERS & GEOSCIENCES
(2022)
Article
Chemistry, Physical
S. Kournopoulos, A. J. Haslam, G. Jackson, A. Galindo, M. Schoen
Summary: The link between the static dielectric constant and the orientational structure of dipolar fluids is investigated using the augmented modified mean-field approximation. The theory provides qualitative and quantitative agreement with simulation data, and a single empirical scaling factor is used to improve the agreement. The theory is also extended to predict the dielectric constant of the Stockmayer fluid, and excellent agreement with simulation data is achieved. An original expression is derived to relate the theoretical orientational structure to the histogram of relative dipole angles obtained from simulations.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Pierre J. Walker, Tianpu Zhao, Andrew J. Haslam, George Jackson
Summary: This study proposes a methodology to obtain molecular parameters of SAFT-VR Mie equation of state from ab initio calculations, which can accurately describe the thermodynamic properties of non-associative species. The methodology includes corrections for quantum and many-body effects, and it outperforms the traditional regression method using experimental data. Additionally, the study reveals the limitations of using less-accurate quantum-chemistry methods.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Energy & Fuels
Mojtaba Kalhor Mohammadi, Siavash Riahi, Edo S. Boek
Summary: Drilling and completion fluids can create formation damage in oil and gas reservoirs, impacting productivity. Operators have used various practices like acidizing and enzyme treatments to remove damage linked to drilling fluids. A new clean-up fluid combining enzymes with nanoparticles in potassium chloride brine showed enhanced filter cake removal, increased filtration rates, and improved wettability and oil mobility potential. Core flooding tests demonstrated significantly improved injection rates and core permeability after treatment.
JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING
(2022)
Article
Chemistry, Physical
Michele Valsecchi, Jona Ramadani, Daryl Williams, Amparo Galindo, George Jackson
Summary: Predicting the absorption of gases and liquids in semicrystalline polymers is important for various applications. The mechanical and transport properties of these materials depend on the amount of solutes dissolved in them. In order to accurately predict the absorption, the free, unconstrained amorphous domains in the polymer must be included in the description, resulting in a multiscale model.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Physical
Spiros Kournopoulos, Mirella Simoes Santos, Srikanth Ravipati, Andrew J. Haslam, George Jackson, Ioannis G. Economou, Amparo Galindo
Summary: We investigate the accuracy of two commonly used methods for treating electrolyte solutions and demonstrate the applicability of the Born theory in describing ion-solvent interactions.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Physical
Anne McGrogan, Emily L. Byrne, Robert Guiney, Thomas F. Headen, Tristan G. A. Youngs, Anna Chrobok, John D. Holbrey, Malgorzata Swadzba-Kwasny
Summary: Neutron scattering was used to study the structure of concentrated sulfuric acid and two types of protic ionic liquids (PILs): a Bronsted acidic PIL synthesized using pyridine and excess of sulfuric acid, [Hpy][HSO4]center dot H2SO4, and a hydrated PIL doped with water. The study aimed to understand the relationship between the performance of PILs in esterification and biomass fractionation processes and their liquid structure. The results showed that both types of PILs retained a sulfate/sulfuric acid/water network structure, and hydrogen sulfate PILs formed a new water-in-salt solvent system with distinct structure and properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Zhifen Luo, Stephen A. Burrows, Stoyan K. Smoukov, Xiaoli Fan, Edo S. Boek
Summary: Optimizing electrolyte formulations is crucial for improving the performance of Li-/Na-ion batteries. Efficient simulation models are needed to predict transport properties and permittivity of electrolyte solvents. In this study, the TraPPE united-atom force field is extended to carbonate solvents, showing favorable results compared to other force fields and offering significant computational performance improvement. The predictions of LiPF6 salt structure and properties in different solvents and mixtures are also discussed.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Physical
Camilla Di Mino, Adam J. Clancy, Andrea Sella, Christopher A. Howard, Thomas F. Headen, Andrew G. Seel, Neal T. Skipper
Summary: The structures of equimolar mixtures of DMF and DMAc in DMSO were studied using neutron diffraction and isotopic substitution. Detailed 3D structural models were derived from the neutron data. The first coordination shell of the amides consists of approximately 13-14 neighbors, half of which are DMSO. The changes to the amide-amide structure in the mixture are relatively subtle compared to the pure liquids. Analysis of atom-atom correlations reveals a hierarchy of hydrogen bonds and a variety of steric and dispersion interactions, providing insight into the weak intermolecular interactions in these liquids.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Physical
Johanna Busch, David Kotwica, Loai Al Sheakh, Thomas Headen, Tristan G. A. Youngs, Dietmar Paschek, Ralf Ludwig
Summary: Hydrogen bonding, which plays a crucial role in various fields, is 100 years old. In this study, the hydrogen bonding in mixtures of a hydroxyl-functionalized ionic liquid and an H-bond-accepting molecular liquid is investigated through experiments and simulations. The different strengths and distributions of the hydrogen bonds in the mixture have the potential to provide solvents with applications in H-bond-related chemistry.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Energy & Fuels
Yunshi Huang, Yunfeng Liang, Yoshihiro Masuda, Wuge Cui, Takeshi Tsuji, Toshifumi Matsuoka, Edo S. Boek, Katsumo Takabayashi
Summary: The solubility parameters of asphaltenes were calculated using molecular dynamics simulations, and a new method for calculating asphaltene Hansen solubility parameters was proposed and implemented. Hansen solubility sphere diagrams were drawn to estimate the solubility of asphaltenes in solvents, and the Flory-Huggins thermodynamic model was utilized. An optimal toluene-IPA mixing solvent concentration ratio was found for asphaltenes of the target oilfield.
Article
Multidisciplinary Sciences
Martin C. Wilding, Chris Benmore, Thomas F. Headen, Camilla Di Mino, Thomas S. Miller, Theo M. Suter, Furio Cora, Adam J. Clancy, Andrea Sella, Paul Mcmillan, Christopher A. Howard
Summary: The layered material poly-triazine imide (PTI), which is crystalline graphitic carbon nitride, has a unique solubility in aprotic, polar solvents. The dissolved solution consists of luminescent nanosheets and ions from the intercalated salt. The solvation shells surrounding the nanoparticles and the ordering of the solvent contribute to the thermodynamically driven dissolution of PTI.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
(2023)
Article
Chemistry, Physical
Daniel J. M. Irving, Mark E. Light, Matilda P. Rhodes, Terence Threlfall, Thomas F. Headen
Summary: Through X-ray and neutron total scattering, as well as Empirical Potential Structure Refinement (EPSR), the prenucleation structures of saturated aqueous magnesium sulfate are explored. The provided atomistic model reveals isolated octahedral aquo magnesium species, magnesium sulfate pairs, and extended clusters built from corner-sharing MgO6 and SO4 polyhedra. The average first solvation shell of the sulfate anion exhibits a complex and flexible environment, with water molecules brought into proximity by a coordinated hydrated magnesium. Ions' tendency to aggregate into clusters allows for differences in structure between bulk water and pure water.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Thomas F. Headen, Camilla Di Mino, Tristan G. A. Youngs, Adam J. Clancy
Summary: The structure of pure liquid thiophene is revealed using a combination of total neutron scattering experiments with isotopic substitution and molecular simulations. Three principle local structural motifs are observed within the first solvation shell of the liquid, both in plane and out of the plane of the thiophene ring.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Sukhpreet K. Talewar, Luis Carlos Pardo, Thomas F. Headen, Siriney O. Halukeerthi, Bharvi Chikani, Alexander Rosu-Finsen, Christoph G. Salzmann
Summary: In this study, the hydration of hydrophobic molecules was achieved by depositing water and the molecules onto a cryogenic substrate. The first hydration shell of the molecules was found to have a well-structured hydrogen-bonded cage of 28 water molecules. Annealing the samples improved the structural order of the hydration shell. However, weak interactions were observed between the hydrophobic hydrocarbons and the amorphous ice matrix, and no significant polarization effects were observed.
FARADAY DISCUSSIONS
(2023)