Article
Energy & Fuels
Sherif Fakher, Aseel Al-Sakkaf, Mahmoud Ali
Summary: Asphaltene, a heavy component of crude oil, can cause permeability reduction and pore plugging in the formation. Understanding its behavior and precipitation mechanism is crucial in reducing damage. This study investigates the impact of CO2 pressure, temperature, and oil viscosity on asphaltene permeability reduction, aiming to identify the optimal time for mitigation.
Article
Energy & Fuels
Aisha T. Khaleel, Caleb J. Sisco, Mohammad Tavakkoli, Francisco M. Vargas
Summary: Asphaltenes, a polydisperse fraction present in crude oil, play a crucial role in deposition processes. Experimental and modeling studies show that the polydispersity of asphaltenes affects the amount of deposition.
Article
Nanoscience & Nanotechnology
Oscar E. Medina, Ivan Moncayo-Riascos, Camilo A. Franco, Farid B. Cortes
Summary: This study aims to expand our understanding of the pyrolysis and catalytic pyrolysis of asphaltenes at low and high pressure through experimental and simulation approaches. The experiments showed that asphaltene reactivity decreases and coke deposition increases with increasing pressure. Catalytic pyrolysis experiments demonstrated that coke is not produced in the high-temperature region, regardless of the system pressure. Molecular dynamic calculations confirmed that asphaltenes mainly react in the high-temperature region and the reaction rate is negatively affected by increasing pressure.
ACS APPLIED NANO MATERIALS
(2023)
Article
Energy & Fuels
Lijuan Huang, Zongfa Li, Yu Wang, Liang Zhang, Yuliang Su, Zhe Zhang, Shaoran Ren
Summary: The research conducted explosion experiments on methane and air mixtures in a closed chamber at elevated pressure and temperature situations, providing useful data on the dependency of explosion risk parameters on pressure, temperature and gas concentration. The experimental results show that explosion pressure increases with initial pressure but slightly declines at elevated temperatures, while pressure rise rate and deflagration index increase at high pressures but lower at higher temperatures.
Article
Geochemistry & Geophysics
Jorg Zotzmann, Nele Hastreiter, Sathish Mayanna, Thomas Reinsch, Simona Regenspurg
Summary: A novel fibre-optical method was developed and tested for monitoring the barite precipitation process at high pressures and temperatures, with kinetic data derived from experiments using oversaturated synthetic fluids. The study found that ionic strength had a strong impact on the barite precipitation rate, while temperature had only a minor influence.
APPLIED GEOCHEMISTRY
(2021)
Article
Energy & Fuels
Marc Cassiede, Aurora Mejia, Sadia Radji, Herve Carrier, Jean-Luc Daridon, Mohamed Saidoun, Frederic Tort
Summary: The study investigated the effectiveness of a modified alkylphenol resin in reducing asphaltene deposition on metal surfaces under various temperature and pressure conditions using an immersed quartz crystal resonator. The results show that the presence of the resin can reduce the asphaltene deposition rate and modify the viscoelastic properties of the asphaltene solution.
Article
Multidisciplinary Sciences
Bryan H. R. Suryanto, Karolina Matuszek, Jaecheol Choi, Rebecca Y. Hodgetts, Hoang-Long Du, Jacinta M. Bakker, Colin S. M. Kang, Pavel Cherepanov, Alexandr N. Simonov, Douglas R. MacFarlane
Summary: Ammonia (NH3) is a globally important commodity for fertilizer production, but its synthesis by the Haber-Bosch process causes substantial emissions of carbon dioxide. Alternative methods being explored include the promising electrochemical lithium-mediated nitrogen reduction reaction, which has required sacrificial sources of protons. In this study, a phosphonium salt is introduced as a proton shuttle to help resolve this limitation, resulting in high NH3 production rates and demonstrated continuous operation for more than 3 days.
Article
Geochemistry & Geophysics
Qingyou Liu, Kai Zheng, Shuai Wang, Luying Wang, Sen Lin, Heping Li
Summary: This study investigated the oxidative dissolution behavior of arsenopyrite under different concentrations of NaCl, temperatures, and pressures using in situ electrochemical techniques and surface analysis. The presence of Cl- ions promoted the dissolution of arsenopyrite, while higher temperatures and pressures enhanced the oxidative dissolution rate.
CONTRIBUTIONS TO MINERALOGY AND PETROLOGY
(2022)
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
Energy & Fuels
Xue Zhang, Lei Li, Yuliang Su, Qi 'an Da, Jingang Fu, Rujun Wang, Fangfang Chen
Summary: CO2 huff-n-puff is a potential approach for efficient oil production and carbon sequestration in deep reservoirs. However, the microscopic mechanism of CO2 utilization, storage, and leakage in deep geological reservoirs is still not well understood. In this study, a precise CO2 huff-n-puff microfluidic experiment was conducted under ultrahigh temperature and pressure conditions to investigate the pore-scale mechanism. The experimental results revealed the phase behavior characteristics and extraction regions of oil-CO2 interaction, as well as the pressure thresholds and interface stability. The study also highlighted the importance of temperature and soaking time in influencing carbon sequestration efficiency and leakage risk.
Article
Construction & Building Technology
Tian Dai, Tianle Liu, Huaimeng Gu, Changliang Fang, Shaojun Zheng, Guosheng Jiang, Bangwei Qin
Summary: This study aims to use recycled clay brick powder as an alternative to silica flour to inhibit the strength retrogression of oil well cement in high temperature and high pressure conditions. The results showed that the incorporation of clay brick powder can effectively improve the compressive strength of the cement after thermal cycling curing.
CONSTRUCTION AND BUILDING MATERIALS
(2023)
Article
Chemistry, Physical
Akio Yoshinaka, Serge Desgreniers, Anguang Hu
Summary: The vibrational spectrum of liquid and solid nitroethane was measured at different pressures using Raman scattering and absorption IR spectroscopies. A new transition pressure and discontinuities in mode evolution were observed, along with changes in hydrogen bond rearrangement. The observed mode shifts were generally consistent with DFT predictions, but discrepancies were found in certain frequency regions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Thermodynamics
Thomas Holm, Tory Borsboom-Hanson, Omar E. Herrera, Walter Merida
Summary: The study analyzed the economics of water electrolysis under high temperature and pressure conditions, finding that the lowest cost and energy consumption for hydrogen occurred at 270-310°C and 700 bar. There is a trade-off between improved kinetics at higher temperatures and increased operating costs due to high water activities.
ENERGY CONVERSION AND MANAGEMENT
(2021)
Review
Energy & Fuels
Jia Meng, Somasekhara Goud Sontti, Xuehua Zhang
Summary: This review compares asphaltene precipitation and dilution-induced solvent shifting in aqueous systems, highlighting similarities and differences in nanodroplet evolution, as well as mutual experimental techniques and modeling approaches. The review introduces advances in microfluidic systems and cutting-edge experimental and simulation tools for better understanding and control of asphaltene precipitation and the ouzo effect.
Article
Chemistry, Physical
L. A. Bereznikova, Y. V. Propad, I. A. Kruglov
Summary: Under normal conditions, nitrogen exists as a gas, but under high pressure and temperature, it can transform into a condensed state with nonmolecular polymeric structures. Different phases of polymeric nitrogen have been discovered, and their phase transition conditions need to be determined to construct a phase diagram. This is important for the development of high energy density materials.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Yiwei Zhu, Walter G. Chapman
Summary: In this study, cluster distribution theory was combined with percolation theory to investigate the phase behavior and percolation of a binary patchy colloid system. It was found that the relative bonding strength of solvent-solvent and solute-solvent association plays a key role in phase behavior and percolation.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Shun Xi, Yiwei Zhu, Jinxin Lu, Walter G. Chapman
Summary: This paper examines the self-assembly behavior of block copolymer melts and solutions with two-dimensional density inhomogeneity using modified inhomogeneous statistical associating fluid theory (iSAFT). It proposes a real-space combinatorial screening method to map out phase diagrams and studies the effects of compressibility, solvent selectivity, and block copolymer molecular architecture on self-assembly behavior.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Editorial Material
Chemistry, Physical
Arjun Valiya Parambathu, Thiago J. Pinheiro dos Santos, Walter G. Chapman, Dilipkumar N. Asthagiri
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Engineering, Chemical
Mohammed M. Alajmi, Caleb J. Sisco, Mohammed I. L. Abutaqiya, Francisco M. Vargas, Walter G. Chapman
Summary: The cubic-plus-chain (CPC) equation of state combines the classical cubic equation of state with the chain term from statistical associating fluid theory, allowing it to model both short-chain and long-chain compounds. The model can be modified and has been successfully used to simulate the phase equilibria of various mixtures.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Engineering, Chemical
Ahsan Kamil, Wael A. Fouad, Sumnesh K. Gupta, Walter G. Chapman
Summary: In this study, the Polar PC-SAFT and UNIQUAC models were used to model the VLE and excess properties of solvating mixtures. While UNIQUAC struggled in capturing the highly nonlinear function of activity coefficient curves, Polar PC-SAFT successfully predicted the distribution of hydrogen bonds and excess properties in the systems studied.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Engineering, Chemical
Carl T. Lira, J. Richard Elliott, Sumnesh Gupta, Walter G. Chapman
Summary: Association and complex formation are important factors in nonidealities of phase equilibrium modeling. Models based on Wertheim's association theory offer advantages and can overcome limitations of current models. Infinite dilution activity coefficients provide insights into liquid phase nonidealities. A systematic procedure is needed to characterize association parameters for broader implementation of these models.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Editorial Material
Engineering, Chemical
Sumnesh Gupta, J. Richard Elliott, Andrejs Anderko, Jacob Crosthwaite, Walter G. Chapman
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Engineering, Chemical
Walter G. Chapman, Wael A. Fouad
Summary: This paper presents a general relationship for the excess chemical potential to develop activity coefficient models from free energy perturbation theory. The Flory-Huggins theory is explained and the accuracy of the approach when there is a volume change on mixing is discussed. The result has implications in coarse-graining strategies for mesoscale modeling. Corrections for molecular size and shape, multiple association sites, multiple polar functional groups, and polarizability are also presented. The activity coefficient model is applicable to mixtures containing polar, polarizable, and associating components, and has several advantages such as known accuracy and smooth transition to the fugacity coefficient approach when necessary.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Engineering, Chemical
Jinxin Lu, Andres Gonzalez de Castilla, Simon Mueller, Shun Xi, Walter G. Chapman
Summary: Alcohols are commonly used additives in surfactant self-assembling systems and their effect on these systems is complex. They can act as cosolvents by altering solvent properties and as cosurfactants by coaggregating with surfactants. Two molecular theories, iSAFT and COSMOplex, can accurately predict the effect of different alcohols on micellar structure and critical micelle concentration.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Physical
Rohan S. Adhikari, Arjun Valiya Parambathu, Walter G. Chapman, Dilipkumar N. Asthagiri
Summary: Calculating the hydration free energy of macromolecules has always been a challenge, but with the development of molecular quasi-chemical theory (QCT), it is now possible to calculate it within all-atom simulations. This study compares the results obtained using QCT with predictions from implicit solvent models and reveals the importance of cooperativity in hydration. The deviations between implicit and explicit solvent results highlight the limitations of additive models.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Physical
Arjun Valiya Parambathu, Walter G. Chapman, George J. Hirasaki, Dilipkumar Asthagiri, Philip M. Singer
Summary: In this study, atomistic MD simulations were used to investigate the effects of nanoconfinement on the 1H NMR relaxation times T1 and T2 of heptane in kerogen. The results show that confinement plays an important role in reducing T1 by -3 orders of magnitude, in agreement with experimental measurements. For T2, confinement breaks spatial isotropy and gives rise to residual dipolar coupling, leading to a -5 orders of magnitude reduction compared to bulk heptane. Using the simulated T2, the surface relaxivity was calibrated to predict the pore-size distribution of organic nanopores in kerogen without additional experimental data.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Review
Engineering, Chemical
Sumnesh Gupta, J. Richard Elliott, Andrzej Anderko, Jacob Crosthwaite, Walter G. Chapman, Carl T. Lira
Summary: This paper reviews and updates the status of thermophysical property needs in the chemical industry, with reference to similar observations made 20 years ago. It draws on a series of symposia held in conjunction with the American Institute of Chemical Engineers (AIChE) national meetings and incorporates the authors' experiences and references from a recent special issue of Ind. Eng. Chem. Res. It discusses the trend towards more rigorous molecular methods and the continued use of empirical methods through sophisticated correlations. The paper also highlights gaps in experimental data, the need for estimation methods and model validation, and the identification of new needs in estimation, modeling, and measurements.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Physical
Arjun Valiya Parambathu, Walter G. Chapman, George J. Hirasaki, Dilipkumar Asthagiri, Philip M. Singer
Summary: This study investigates the effects of nanoconfinement on the 1H NMR relaxation times (T1 and T2) of heptane in kerogen using atomistic MD simulations. The results show that confinement plays an important role in reducing T1 by three orders of magnitude, in agreement with experimental measurements of heptane dissolved in kerogen. In addition, confinement breaks spatial isotropy and gives rise to residual dipolar coupling, leading to a five orders of magnitude reduction in T2. The simulated T2 is used to calibrate the surface relaxivity and predict the pore-size distribution of the organic nanopores in kerogen.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Thiago J. Pinheiro J. dos Santos, Arjun Valiya Parambathu, Carla C. Fraenza, Casey Walsh, Steve G. Greenbaum, Walter G. Chapman, Dilip Asthagiri, Philip M. Singer
Summary: In this study, the effects of temperature and concentration on r(1) of the Gd3+-aqua complex were investigated using molecular dynamics simulations and measurements. By expanding the autocorrelation function and determining the thermal activation energies, new insights into the molecular-scale physics of r(1) were revealed.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Philip M. Singer, Arjun Valiya Parambathu, Thiago J. Pinheiro dos Santos, Yunke Liu, Lawrence B. Alemany, George J. Hirasaki, Walter G. Chapman, Dilip Asthagiri
Summary: Atomistic molecular dynamics simulations were used to predict the T-1 relaxation of water caused by paramagnetic Gd3+ ions in solution at 25 degrees C. The simulations agreed closely with measurements within a certain frequency range, showing potential for predicting r(1) in chelated Gd3+ contrast agents for clinical MRI.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)