The Experts below are selected from a list of 360 Experts worldwide ranked by ideXlab platform
Daniel Blankschtein - One of the best experts on this subject based on the ideXlab platform.
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molecular dynamics investigation of the various atomic force contributions to the interfacial tension at the supercritical co2 water interface
Journal of Physical Chemistry B, 2011Co-Authors: Lingling Zhao, Jonathan D Mendenhall, Pak K Yuet, Daniel BlankschteinAbstract:Sequestration of carbon dioxide (CO2) in deep, geological formations involves the injection of supercritical CO2 into depleted Reservoirs containing Fluids such as brine or oil. The interfacial tension (IFT) between supercritical CO2 and the Reservoir Fluid is an important contribution to the sequestration efficiency. In turn, the IFT is a complex function of the Reservoir Fluid phase composition, the molecular structure of each Reservoir Fluid component, and environmental conditions (i.e., temperature and pressure). Molecular dynamics simulations can be used to probe the dependence of the IFT on these factors, since the IFT can be calculated directly from the simulated atomic forces and velocities at system equilibrium using the mechanical definition of the IFT. Here, we examine the contribution of each type of atomic force to the IFT, including bonded and nonbonded forces, as quantified by the anisotropy of the atomic virial tensor. In particular, we first examine a supercritical CO2–pure liquid water i...
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molecular dynamics investigation of the various atomic force contributions to the interfacial tension at the supercritical co2 water interface
Journal of Physical Chemistry B, 2011Co-Authors: Lingling Zhao, Jonathan D Mendenhall, Pak K Yuet, Shangchao Lin, Daniel BlankschteinAbstract:Sequestration of carbon dioxide (CO(2)) in deep, geological formations involves the injection of supercritical CO(2) into depleted Reservoirs containing Fluids such as brine or oil. The interfacial tension (IFT) between supercritical CO(2) and the Reservoir Fluid is an important contribution to the sequestration efficiency. In turn, the IFT is a complex function of the Reservoir Fluid phase composition, the molecular structure of each Reservoir Fluid component, and environmental conditions (i.e., temperature and pressure). Molecular dynamics simulations can be used to probe the dependence of the IFT on these factors, since the IFT can be calculated directly from the simulated atomic forces and velocities at system equilibrium using the mechanical definition of the IFT. Here, we examine the contribution of each type of atomic force to the IFT, including bonded and nonbonded forces, as quantified by the anisotropy of the atomic virial tensor. In particular, we first examine a supercritical CO(2)-pure liquid water interface, at typical Reservoir conditions (temperature of 343 K and pressure of 20 MPa), as a reference state against which CO(2)-brine systems can be compared. In this system, we note that the interactions between water molecules and between CO(2) molecules ("self" interactions) contribute positively to the IFT, while the interactions between water and CO(2) molecules ("cross" interactions) contribute negatively to the IFT. We find that the magnitude of the water "self" interactions is the dominant contribution. In terms of specific types of forces, we find that nonbonded electrostatic (QQ), bonded angle-bending, and bonded bond-stretching interactions contribute positively to the IFT, while nonbonded Lennard-Jones (LJ) interactions contribute negatively to the IFT. We also find that the balance between the LJ interactions and the bond-stretching interactions, in particular, plays a significant role in determining the magnitude of the IFT. Using orientational probability distribution functions to study molecular ordering about the interface, we find that the CO(2) molecules prefer to lie parallel to the interface at the Gibbs dividing surface (GDS) and that both the CO(2) and the water molecules are more ordered at the GDS than in the bulk. Finally, we present an initial study of a CO(2)-brine system with CaCl(2) as the model salt at a concentration of 2.7 M. We quantify the effect of the salt on the molecular orientation of water, and show that this effect leads to an increase in the IFT, relative to the CO(2)-water system, which is consistent with experimental measurements.
Lingling Zhao - One of the best experts on this subject based on the ideXlab platform.
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molecular dynamics investigation of the various atomic force contributions to the interfacial tension at the supercritical co2 water interface
Journal of Physical Chemistry B, 2011Co-Authors: Lingling Zhao, Jonathan D Mendenhall, Pak K Yuet, Daniel BlankschteinAbstract:Sequestration of carbon dioxide (CO2) in deep, geological formations involves the injection of supercritical CO2 into depleted Reservoirs containing Fluids such as brine or oil. The interfacial tension (IFT) between supercritical CO2 and the Reservoir Fluid is an important contribution to the sequestration efficiency. In turn, the IFT is a complex function of the Reservoir Fluid phase composition, the molecular structure of each Reservoir Fluid component, and environmental conditions (i.e., temperature and pressure). Molecular dynamics simulations can be used to probe the dependence of the IFT on these factors, since the IFT can be calculated directly from the simulated atomic forces and velocities at system equilibrium using the mechanical definition of the IFT. Here, we examine the contribution of each type of atomic force to the IFT, including bonded and nonbonded forces, as quantified by the anisotropy of the atomic virial tensor. In particular, we first examine a supercritical CO2–pure liquid water i...
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molecular dynamics investigation of the various atomic force contributions to the interfacial tension at the supercritical co2 water interface
Journal of Physical Chemistry B, 2011Co-Authors: Lingling Zhao, Jonathan D Mendenhall, Pak K Yuet, Shangchao Lin, Daniel BlankschteinAbstract:Sequestration of carbon dioxide (CO(2)) in deep, geological formations involves the injection of supercritical CO(2) into depleted Reservoirs containing Fluids such as brine or oil. The interfacial tension (IFT) between supercritical CO(2) and the Reservoir Fluid is an important contribution to the sequestration efficiency. In turn, the IFT is a complex function of the Reservoir Fluid phase composition, the molecular structure of each Reservoir Fluid component, and environmental conditions (i.e., temperature and pressure). Molecular dynamics simulations can be used to probe the dependence of the IFT on these factors, since the IFT can be calculated directly from the simulated atomic forces and velocities at system equilibrium using the mechanical definition of the IFT. Here, we examine the contribution of each type of atomic force to the IFT, including bonded and nonbonded forces, as quantified by the anisotropy of the atomic virial tensor. In particular, we first examine a supercritical CO(2)-pure liquid water interface, at typical Reservoir conditions (temperature of 343 K and pressure of 20 MPa), as a reference state against which CO(2)-brine systems can be compared. In this system, we note that the interactions between water molecules and between CO(2) molecules ("self" interactions) contribute positively to the IFT, while the interactions between water and CO(2) molecules ("cross" interactions) contribute negatively to the IFT. We find that the magnitude of the water "self" interactions is the dominant contribution. In terms of specific types of forces, we find that nonbonded electrostatic (QQ), bonded angle-bending, and bonded bond-stretching interactions contribute positively to the IFT, while nonbonded Lennard-Jones (LJ) interactions contribute negatively to the IFT. We also find that the balance between the LJ interactions and the bond-stretching interactions, in particular, plays a significant role in determining the magnitude of the IFT. Using orientational probability distribution functions to study molecular ordering about the interface, we find that the CO(2) molecules prefer to lie parallel to the interface at the Gibbs dividing surface (GDS) and that both the CO(2) and the water molecules are more ordered at the GDS than in the bulk. Finally, we present an initial study of a CO(2)-brine system with CaCl(2) as the model salt at a concentration of 2.7 M. We quantify the effect of the salt on the molecular orientation of water, and show that this effect leads to an increase in the IFT, relative to the CO(2)-water system, which is consistent with experimental measurements.
Jonathan D Mendenhall - One of the best experts on this subject based on the ideXlab platform.
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molecular dynamics investigation of the various atomic force contributions to the interfacial tension at the supercritical co2 water interface
Journal of Physical Chemistry B, 2011Co-Authors: Lingling Zhao, Jonathan D Mendenhall, Pak K Yuet, Daniel BlankschteinAbstract:Sequestration of carbon dioxide (CO2) in deep, geological formations involves the injection of supercritical CO2 into depleted Reservoirs containing Fluids such as brine or oil. The interfacial tension (IFT) between supercritical CO2 and the Reservoir Fluid is an important contribution to the sequestration efficiency. In turn, the IFT is a complex function of the Reservoir Fluid phase composition, the molecular structure of each Reservoir Fluid component, and environmental conditions (i.e., temperature and pressure). Molecular dynamics simulations can be used to probe the dependence of the IFT on these factors, since the IFT can be calculated directly from the simulated atomic forces and velocities at system equilibrium using the mechanical definition of the IFT. Here, we examine the contribution of each type of atomic force to the IFT, including bonded and nonbonded forces, as quantified by the anisotropy of the atomic virial tensor. In particular, we first examine a supercritical CO2–pure liquid water i...
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molecular dynamics investigation of the various atomic force contributions to the interfacial tension at the supercritical co2 water interface
Journal of Physical Chemistry B, 2011Co-Authors: Lingling Zhao, Jonathan D Mendenhall, Pak K Yuet, Shangchao Lin, Daniel BlankschteinAbstract:Sequestration of carbon dioxide (CO(2)) in deep, geological formations involves the injection of supercritical CO(2) into depleted Reservoirs containing Fluids such as brine or oil. The interfacial tension (IFT) between supercritical CO(2) and the Reservoir Fluid is an important contribution to the sequestration efficiency. In turn, the IFT is a complex function of the Reservoir Fluid phase composition, the molecular structure of each Reservoir Fluid component, and environmental conditions (i.e., temperature and pressure). Molecular dynamics simulations can be used to probe the dependence of the IFT on these factors, since the IFT can be calculated directly from the simulated atomic forces and velocities at system equilibrium using the mechanical definition of the IFT. Here, we examine the contribution of each type of atomic force to the IFT, including bonded and nonbonded forces, as quantified by the anisotropy of the atomic virial tensor. In particular, we first examine a supercritical CO(2)-pure liquid water interface, at typical Reservoir conditions (temperature of 343 K and pressure of 20 MPa), as a reference state against which CO(2)-brine systems can be compared. In this system, we note that the interactions between water molecules and between CO(2) molecules ("self" interactions) contribute positively to the IFT, while the interactions between water and CO(2) molecules ("cross" interactions) contribute negatively to the IFT. We find that the magnitude of the water "self" interactions is the dominant contribution. In terms of specific types of forces, we find that nonbonded electrostatic (QQ), bonded angle-bending, and bonded bond-stretching interactions contribute positively to the IFT, while nonbonded Lennard-Jones (LJ) interactions contribute negatively to the IFT. We also find that the balance between the LJ interactions and the bond-stretching interactions, in particular, plays a significant role in determining the magnitude of the IFT. Using orientational probability distribution functions to study molecular ordering about the interface, we find that the CO(2) molecules prefer to lie parallel to the interface at the Gibbs dividing surface (GDS) and that both the CO(2) and the water molecules are more ordered at the GDS than in the bulk. Finally, we present an initial study of a CO(2)-brine system with CaCl(2) as the model salt at a concentration of 2.7 M. We quantify the effect of the salt on the molecular orientation of water, and show that this effect leads to an increase in the IFT, relative to the CO(2)-water system, which is consistent with experimental measurements.
Pak K Yuet - One of the best experts on this subject based on the ideXlab platform.
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molecular dynamics investigation of the various atomic force contributions to the interfacial tension at the supercritical co2 water interface
Journal of Physical Chemistry B, 2011Co-Authors: Lingling Zhao, Jonathan D Mendenhall, Pak K Yuet, Daniel BlankschteinAbstract:Sequestration of carbon dioxide (CO2) in deep, geological formations involves the injection of supercritical CO2 into depleted Reservoirs containing Fluids such as brine or oil. The interfacial tension (IFT) between supercritical CO2 and the Reservoir Fluid is an important contribution to the sequestration efficiency. In turn, the IFT is a complex function of the Reservoir Fluid phase composition, the molecular structure of each Reservoir Fluid component, and environmental conditions (i.e., temperature and pressure). Molecular dynamics simulations can be used to probe the dependence of the IFT on these factors, since the IFT can be calculated directly from the simulated atomic forces and velocities at system equilibrium using the mechanical definition of the IFT. Here, we examine the contribution of each type of atomic force to the IFT, including bonded and nonbonded forces, as quantified by the anisotropy of the atomic virial tensor. In particular, we first examine a supercritical CO2–pure liquid water i...
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molecular dynamics investigation of the various atomic force contributions to the interfacial tension at the supercritical co2 water interface
Journal of Physical Chemistry B, 2011Co-Authors: Lingling Zhao, Jonathan D Mendenhall, Pak K Yuet, Shangchao Lin, Daniel BlankschteinAbstract:Sequestration of carbon dioxide (CO(2)) in deep, geological formations involves the injection of supercritical CO(2) into depleted Reservoirs containing Fluids such as brine or oil. The interfacial tension (IFT) between supercritical CO(2) and the Reservoir Fluid is an important contribution to the sequestration efficiency. In turn, the IFT is a complex function of the Reservoir Fluid phase composition, the molecular structure of each Reservoir Fluid component, and environmental conditions (i.e., temperature and pressure). Molecular dynamics simulations can be used to probe the dependence of the IFT on these factors, since the IFT can be calculated directly from the simulated atomic forces and velocities at system equilibrium using the mechanical definition of the IFT. Here, we examine the contribution of each type of atomic force to the IFT, including bonded and nonbonded forces, as quantified by the anisotropy of the atomic virial tensor. In particular, we first examine a supercritical CO(2)-pure liquid water interface, at typical Reservoir conditions (temperature of 343 K and pressure of 20 MPa), as a reference state against which CO(2)-brine systems can be compared. In this system, we note that the interactions between water molecules and between CO(2) molecules ("self" interactions) contribute positively to the IFT, while the interactions between water and CO(2) molecules ("cross" interactions) contribute negatively to the IFT. We find that the magnitude of the water "self" interactions is the dominant contribution. In terms of specific types of forces, we find that nonbonded electrostatic (QQ), bonded angle-bending, and bonded bond-stretching interactions contribute positively to the IFT, while nonbonded Lennard-Jones (LJ) interactions contribute negatively to the IFT. We also find that the balance between the LJ interactions and the bond-stretching interactions, in particular, plays a significant role in determining the magnitude of the IFT. Using orientational probability distribution functions to study molecular ordering about the interface, we find that the CO(2) molecules prefer to lie parallel to the interface at the Gibbs dividing surface (GDS) and that both the CO(2) and the water molecules are more ordered at the GDS than in the bulk. Finally, we present an initial study of a CO(2)-brine system with CaCl(2) as the model salt at a concentration of 2.7 M. We quantify the effect of the salt on the molecular orientation of water, and show that this effect leads to an increase in the IFT, relative to the CO(2)-water system, which is consistent with experimental measurements.
Na Zhang - One of the best experts on this subject based on the ideXlab platform.
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development of a hybrid scoring system for eor screening by combining conventional screening guidelines and random forest algorithm
Fuel, 2019Co-Authors: Na Zhang, Mingzhen Wei, Jiayi Fan, Munqith Aldhaheri, Yandong Zhang, Baojun BaiAbstract:Abstract Selecting a proper EOR method for a prospective Reservoir is a key factor for successful application of EOR techniques. Reservoir engineers usually refer to screening guidelines to identify potential EOR processes for a given Reservoir. However, these guidelines are characterized by poor discriminating powers. In this study, we develop a hybrid scoring system for EOR processes by combining conventional screening guidelines and the random forest algorithm. At first, the screening guidelines were established by compiling 977 EOR projects from various publications in different languages, including Oil and Gas Journal (OGJ) biannual EOR surveys, SPE publications, DOE reports, Chinese publications, etc. Boxplots were used to detect the special cases for each Reservoir/Fluid property and to present the graphical screening results. To avoid the experts’ bias, the weighting factors for each EOR technique were determined through the application of the random forest algorithm, where the EOR types and the incremental oil recovery were utilized as objective functions. The scoring system was then established by the fuzzification of Reservoir/Fluid property scores and the computation of composite screening scores. A case study was used to demonstrate that with a simple input of Reservoir/Fluid information, the novel scoring system could effectively provide recommendations for EOR selection by ranking scores.
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Comprehensive Review of Worldwide CO₂ Immiscible Flooding
Scholars\u27 Mine, 2018Co-Authors: Na Zhang, Wei Mingzhen, Bai BaojunAbstract:Carbon dioxide (CO₂) flooding is a mature technology in oil industry, which finds broad attention in oil production during tertiary oil recovery (EOR). After five decade\u27s developments, there are many successful reports for CO₂ miscible flooding. However, operators recognized that achieving miscible phase is one of big challenge in fields with extremely high minimum miscible pressure (MMP) after considering the safety and economics. Compared with CO₂ miscible flooding, immiscible CO₂ flooding demonstrates the great potentials under varying Reservoir/Fluid conditions. A comprehensive and high-quality data set for CO₂ immiscible flooding are built by collecting various data from books, DOE reports, AAPG database, oil and gas biennially EOR survey, field reports and SPE publications. Important Reservoir/Fluid information, operational parameters and project performance evaluations are included, which provides the basis for comprehensive data analysis. Combination plot of boxplot and histogram are generated, where boxplots are used to detect the special cases and to summarize the ranges of each parameter; histograms display the distribution of each parameter and to identify the best suitable ranges for propose guidelines. Results show that CO₂ immiscible flooding could recover additional 4.7 to 12.5% of oil with average injection efficiency of 10.07 Mscf/stb; CO₂ immiscible technique can be implemented in light/medium/ heavy oil Reservoirs with a wide range of net thickness (5.2 - 300 ft); yet in heavy oil specifically Reservoir (oil gravity \u3c 25 °API) with thin layer (net thickness \u3c 50 ft) is better
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Statistical and Analytical Review of Worldwide CO₂ Immiscible Field Applications
'Elsevier BV', 2018Co-Authors: Na Zhang, Wei Mingzhen, Bai BaojunAbstract:CO2 immiscible flooding is an important enhanced oil recovery (EOR) technology that has demonstrated great potential under varying Reservoir and Fluid conditions. This paper provides a comprehensive review of worldwide CO2 immiscible experiences by collecting and analyzing data of 41 field applications from more than 60 publications, including books, DOE reports, AAPG databases, Oil and Gas Journal surveys, field reports, and SPE publications. About 100 papers have been reviewed. Two major parts are included in this paper. The first part explores where CO2 immiscible could be applied, in which screening guidelines have been established and updated by applying statistical methods. Boxplots and histograms were used to detect special cases and to interpret the main distributions of Reservoir/Fluid properties. The second part discusses the influences of operation to the productions, the performances of each field, and the existing operational problems by using analytical methods, which include injection strategies, gas injection compositions, CO2 utilization, CO2 injection efficiency, incremental oil recovery, and incremental oil production rate per well. Results show that CO2 immiscible flooding could produce an additional 4.7%-12.5% of oil with 10.07 Mscf/stb average CO2 injection efficiency
