Petroleum SciencePub Date : 2025-01-01DOI: 10.1016/j.petsci.2024.12.014
Kan-Kan Bai , Mao Sheng , Hong-Bao Zhang , Hong-Hai Fan , Shao-Wei Pan
{"title":"Real-time drilling torque prediction ahead of the bit with just-in-time learning","authors":"Kan-Kan Bai , Mao Sheng , Hong-Bao Zhang , Hong-Hai Fan , Shao-Wei Pan","doi":"10.1016/j.petsci.2024.12.014","DOIUrl":"10.1016/j.petsci.2024.12.014","url":null,"abstract":"<div><div>The digital twin, as the decision center of the automated drilling system, incorporates physical or data-driven models to predict the system response (rate of penetration, down-hole circulating pressure, drilling torques, etc.). Real-time drilling torque prediction aids in drilling parameter optimization, drill string stabilization, and comparing the discrepancy between observed signal and theoretical trend to detect down-hole anomalies. Due to their inability to handle huge amounts of time series data, current machine learning techniques are unsuitable for the online prediction of drilling torque. Therefore, a new way, the just-in-time learning (JITL) framework and local machine learning model, are proposed to solve the problem. The steps in this method are: (1) a specific metric is designed to measure the similarity between time series drilling data and scenarios to be predicted ahead of bit; (2) parts of drilling data are selected to train a local model for a specific prediction scenario separately; (3) the local machine learning model is used to predict drilling torque ahead of bit. Both the model data test results and the field data application results certify the advantages of the method over the traditional sliding window methods. Moreover, the proposed method has been proven to be effective in drilling parameter optimization and pipe sticking trend detection. Finally, we offer suggestions for the selection of local machine learning algorithms and real-time prediction with this approach based on the test results.</div></div>","PeriodicalId":19938,"journal":{"name":"Petroleum Science","volume":"22 1","pages":"Pages 430-441"},"PeriodicalIF":6.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143137188","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Petroleum SciencePub Date : 2025-01-01DOI: 10.1016/j.petsci.2024.09.009
Yan-Wei Li , Xiu-Quan Liu , Peng-Ji Hu , Xiao-Yu Hu , Yuan-Jiang Chang , Guo-Ming Chen
{"title":"Multi-stage and multi-objective optimization of anti-typhoon evacuation strategy for riser with new hang-off system","authors":"Yan-Wei Li , Xiu-Quan Liu , Peng-Ji Hu , Xiao-Yu Hu , Yuan-Jiang Chang , Guo-Ming Chen","doi":"10.1016/j.petsci.2024.09.009","DOIUrl":"10.1016/j.petsci.2024.09.009","url":null,"abstract":"<div><div>A new hang-off system has been proposed to improve the security of risers in hang-off modes during typhoons. However, efficient anti-typhoon evacuation strategies have not been investigated. Optimization model and method for the anti-typhoon evacuation strategies should be researched. Therefore, multi-objective functions are proposed based on operation time, evacuation speed stability, and steering stability. An evacuation path model and a dynamic model of risers with the new hang-off system are developed for design variables and constraints. A multi-objective optimization model with high-dimensional variables and complex constraints is established. Finally, a three-stage optimization method based on genetic algorithm, least square method, and the penalty function method is proposed to solve the multi-objective optimization model. Optimization results show that the operation time can be reduced through operation parameter optimization, especially evacuation heading optimization. The optimal anti-typhoon strategy is evacuation with all risers suspended along a variable path when the direction angle is large, while evacuation with all risers suspended along a straight path at another direction angle. Besides, the influencing factors on anti-typhoon evacuation strategies indicate that the proposed optimization model and method have strong applicability to working conditions and remarkable optimization effects.</div></div>","PeriodicalId":19938,"journal":{"name":"Petroleum Science","volume":"22 1","pages":"Pages 457-471"},"PeriodicalIF":6.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143137191","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Petroleum SciencePub Date : 2025-01-01DOI: 10.1016/j.petsci.2024.07.027
Bing-Kun Meng , Dao-Fu Song , Yuan Chen , Sheng-Bao Shi
{"title":"New alkylbenzene parameters to identify organic matter sources for source rocks of light oils and condensates from the Tarim Basin and Beibuwan Basin","authors":"Bing-Kun Meng , Dao-Fu Song , Yuan Chen , Sheng-Bao Shi","doi":"10.1016/j.petsci.2024.07.027","DOIUrl":"10.1016/j.petsci.2024.07.027","url":null,"abstract":"<div><div>As an important component of light hydrocarbon compounds, alkylbenzene compounds lack indicators to indicate the source of organic matter of light oils and condensates. Forty-one oil samples from the Tarim Basin and Beibuwan Basin were analyzed by comprehensive two-dimensional gas chromatography time-of-flight mass spectrometry (GC × GC-TOFMS). The concentration distributions of thirteen light hydrocarbon compounds with organic matter source and sedimentary environment indication were studied. There is no significant difference in the concentrations of 1-methylpropylbenzene (MPB) in all studied oils. However, the concentrations of 2-MPB in the Tarim swamp oils are higher than that in the Beibuwan lacustrine oils and Tarim marine oils. Based on the significant concentration difference of 1- and 2-MPB in all studied oils, 1-/2-MPB (MPBr) was proposed as an indicator to identify the source of organic matter in crude oils. The MPBr values greater than 1.5 indicate that the crude oil mainly comes from lower aquatic organisms, bacteria, and algae. The MPBr values greater than 1.0 and less than 1.5 indicate that crude oil was derived from the combined contributions of lower aquatic organisms, bacteria and algae, and terrestrial higher plants. The MPBr values less than 1.0 suggest that the crude oil was mainly derived from terrigenous higher plants. The MPBr values in crude oils basically are not or slightly affected by depositional environment and secondary alteration. The MPBr values can be used to infer the organic matter origin in sediments, especially for the lack of biomarkers of light oils and condensates.</div></div>","PeriodicalId":19938,"journal":{"name":"Petroleum Science","volume":"22 1","pages":"Pages 76-89"},"PeriodicalIF":6.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141848327","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Petroleum SciencePub Date : 2025-01-01DOI: 10.1016/j.petsci.2024.06.019
Han-Xuan Song, Yun-Jin Wang, Yan Ye
{"title":"Study of a new structural emulsion and its application in drilling fluids","authors":"Han-Xuan Song, Yun-Jin Wang, Yan Ye","doi":"10.1016/j.petsci.2024.06.019","DOIUrl":"10.1016/j.petsci.2024.06.019","url":null,"abstract":"<div><div>Aiming at the leakage problem in the compact sandstone drilling of the Keziluoyi Formation in Southwest Tarim, Nano-core-emulsion was prepared by coating modified nano-SiO<sub>2</sub> with nano-emulsion, its particle size <em>D</em><sub>50</sub> is about 100 nm, with good dispersion stability. When 0.8% Nano-core-emulsion is added to 5% bentonite slurry, the fluid loss can be reduced by 40%, and the filter cake thickness can be reduced by 84%. Using a Nano-core-emulsion to optimize the plugging performance of potassium polysulfonate drilling fluid can reduce the fluid loss of the drilling fluid by 52%, the resulting filter cake is dense and tough, and the thickness is reduced by 40%. Using the pressure conduction method to evaluate the plugging rate, the plugging rate of the drilling fluid of the Nano-core-emulsion on the core of the Keziluoyi Formation is 63.4%, which is 20.9% higher than that of the field drilling fluid. According to microscopic examination and CT scanning analysis, the material has the plugging characteristics of “inner rigid support + outer soft deformation” and has demonstrated good field application results.</div></div>","PeriodicalId":19938,"journal":{"name":"Petroleum Science","volume":"22 1","pages":"Pages 481-491"},"PeriodicalIF":6.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143137164","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Petroleum SciencePub Date : 2025-01-01DOI: 10.1016/j.petsci.2024.09.018
Auref Rostamian , Matheus Bernardelli de Moraes , Denis José Schiozer , Guilherme Palermo Coelho
{"title":"A survey on multi-objective, model-based, oil and gas field development optimization: Current status and future directions","authors":"Auref Rostamian , Matheus Bernardelli de Moraes , Denis José Schiozer , Guilherme Palermo Coelho","doi":"10.1016/j.petsci.2024.09.018","DOIUrl":"10.1016/j.petsci.2024.09.018","url":null,"abstract":"<div><div>In the area of reservoir engineering, the optimization of oil and gas production is a complex task involving a myriad of interconnected decision variables shaping the production system's infrastructure. Traditionally, this optimization process was centered on a single objective, such as net present value, return on investment, cumulative oil production, or cumulative water production. However, the inherent complexity of reservoir exploration necessitates a departure from this single-objective approach. Multiple conflicting production and economic indicators must now be considered to enable more precise and robust decision-making. In response to this challenge, researchers have embarked on a journey to explore field development optimization of multiple conflicting criteria, employing the formidable tools of multi-objective optimization algorithms. These algorithms delve into the intricate terrain of production strategy design, seeking to strike a delicate balance between the often-contrasting objectives. Over the years, a plethora of these algorithms have emerged, ranging from a priori methods to a posteriori approach, each offering unique insights and capabilities. This survey endeavors to encapsulate, categorize, and scrutinize these invaluable contributions to field development optimization, which grapple with the complexities of multiple conflicting objective functions. Beyond the overview of existing methodologies, we delve into the persisting challenges faced by researchers and practitioners alike. Notably, the application of multi-objective optimization techniques to production optimization is hindered by the resource-intensive nature of reservoir simulation, especially when confronted with inherent uncertainties. As a result of this survey, emerging opportunities have been identified that will serve as catalysts for pivotal research endeavors in the future. As intelligent and more efficient algorithms continue to evolve, the potential for addressing hitherto insurmountable field development optimization obstacles becomes increasingly viable. This discussion on future prospects aims to inspire critical research, guiding the way toward innovative solutions in the ever-evolving landscape of oil and gas production optimization.</div></div>","PeriodicalId":19938,"journal":{"name":"Petroleum Science","volume":"22 1","pages":"Pages 508-526"},"PeriodicalIF":6.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143137165","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Petroleum SciencePub Date : 2025-01-01DOI: 10.1016/j.petsci.2024.12.010
Geng Zhang , Hong-Wei Yang , Jun Li , Hui Zhang , Hong-Lin Huang , Biao Wang , Wen-Xu Wang , Hao Chen
{"title":"Numerical simulation of gas kick evolution and wellbore pressure response characteristics during the deepwater dual gradient drilling","authors":"Geng Zhang , Hong-Wei Yang , Jun Li , Hui Zhang , Hong-Lin Huang , Biao Wang , Wen-Xu Wang , Hao Chen","doi":"10.1016/j.petsci.2024.12.010","DOIUrl":"10.1016/j.petsci.2024.12.010","url":null,"abstract":"<div><div>The gas kick represents a major risk in deepwater oil and gas exploration. Understanding the dynamics of gas kick evolution and the associated pressure response characteristics is critical for effective well control. In this paper, we introduce a transient wellbore multiphase flow model specifically developed to simulate gas kick in deepwater dual-gradient drilling, incorporating a downhole separator. The model accounts for the variable mass flow within the annulus and heat exchange between the annular fluid and the formation. Using this model, we analyzed the multiphase flow and thermodynamic behavior during the gas kick. Simulation results reveal a progressive increase in bottom-hole temperature, underscoring its potential as a key indicator for gas kick early detection. Additionally, variable gradient parameters affect not only the annular equivalent circulating density (ECD) profile but also the evolution of the gas kick. The inclusion of a downhole separator alters the annular ECD profile, creating a “broken line” shape, which enhances adaptability to the multi-pressure systems typically encountered in deepwater formation. By adjusting factors such as hollow sphere concentration, separator position, and separation efficiency, the annular ECD profile can be effectively customized. This study provides important theoretical insights and practical applications for utilizing dual-gradient drilling technology to address challenges in deepwater formation drilling.</div></div>","PeriodicalId":19938,"journal":{"name":"Petroleum Science","volume":"22 1","pages":"Pages 398-412"},"PeriodicalIF":6.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143137187","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Petroleum SciencePub Date : 2025-01-01DOI: 10.1016/j.petsci.2024.12.012
Jin-E Cao, Hong-Yu Cao, Hong-Yun Zhang, Jin-He Bai, Pin-Lu Cao
{"title":"A novel self-rotating down-the-hole hammer with impact and rotary functions for directional drilling: Design, modeling, and experiments","authors":"Jin-E Cao, Hong-Yu Cao, Hong-Yun Zhang, Jin-He Bai, Pin-Lu Cao","doi":"10.1016/j.petsci.2024.12.012","DOIUrl":"10.1016/j.petsci.2024.12.012","url":null,"abstract":"<div><div>Pneumatic down-the-hole hammer, serving as rock-breaking tool, possesses appeal for directional drilling due to its high rate of penetration. However, corresponding experimental studies on existing hammers for directional drilling have rarely been reported, and a model for evaluating their output performance is absent. This study proposes a novel structure of self-rotating pneumatic hammer (NSH) with a built-in rotational mechanism, which converts partial impact energy of the piston to rotate the drill bit and, consequently, enables dual functions of impact and rotate drill bit. The energy is converted via a screw key-groove mechanism, and the wedge-shaped teeth mechanism ensures that the drill bit rotates clockwise during the piston moves downward. The computational fluid dynamics method is applied to simulate the dynamic response of airflow and piston during the operation of Φ127NSH. Meanwhile, a test bench is established to record data concerning chamber pressure and piston displacement, as well as recording its operational status and rock fragmentation during drilling into granite. The results showed that the maximum error between simulated and experimental data is 8.2%. The Φ127NSH successfully achieves dual impact and rotary drilling functions, and granite smoothly feeds and forms a continuous shear rock zone. In addition, the effects of torque load, engagement distance in rotation sleeves, and well deviation angle towards the performance of NSH were studied in detail. The designed Φ127NSH operates at an impact velocity of 3.98 m/s, impact frequency of 12.55 Hz, and rotational speed of 29.51 r/min under a mass-flow rate of 0.18 kg/s, torque load of 400 N·m, engagement distance of 40 mm, and well deviation angle of 0°. The torque load adversely affects the NSH output performance. Increasing the engagement distance improves impact performance while reducing rotational performance. The performance variation of the NSH is minimal when drilling directional wells with varying deviation angles.</div></div>","PeriodicalId":19938,"journal":{"name":"Petroleum Science","volume":"22 1","pages":"Pages 413-429"},"PeriodicalIF":6.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143137189","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Petroleum SciencePub Date : 2025-01-01DOI: 10.1016/j.petsci.2024.09.014
Wei-Peng Wu , Min Yang , Dong-Chen Ma , Ji-Rui Hou , Tuo Liang , Ming Qu , Tao Tan , Biao Yang , Guo-Rui Ma
{"title":"Towards in-depth profile control using s-MPG synergy with MSRG in fractured-vuggy carbonate reservoirs","authors":"Wei-Peng Wu , Min Yang , Dong-Chen Ma , Ji-Rui Hou , Tuo Liang , Ming Qu , Tao Tan , Biao Yang , Guo-Rui Ma","doi":"10.1016/j.petsci.2024.09.014","DOIUrl":"10.1016/j.petsci.2024.09.014","url":null,"abstract":"<div><div>In-depth profile control is a crucial technique employed to enhance oil recovery in fractured-vuggy carbonate reservoirs. However, it is a challenge to achieve in-depth profile control. In this paper, two types of organic gel systems, namely s-MPG and MSRG, tailored for fractured-vuggy reservoirs with 140 °C and 22 × 10<sup>4</sup> mg/L have been developed. FTIR was used to analyze the functional groups of s-MPG and MSRG. Additionally, the quality retention rates of s-MPG and MSRG were assessed using TG-DSC, yielding results of 92.85% and 92.65%, respectively. The dilution rates of s-MPG and MSRG are found to be 18.69% and 26.69%, respectively, demonstrating excellent compatibility and adaptability. The enhancement performance depends on the synergistic effect that the anti-dilution s-MPG effectively separates bottom water, while high-strength MSRG separates the oil layer. Moreover, the EOR performances of s-MPG synergy with MSRG in various types of fractured-vuggy carbonate models were also evaluated. The highest oil recovery of 12% is achieved in fracture network model. Laboratory results indicate that the synergistic combination of s-MPG and MSRG for water plugging in fractured-vuggy carbonate reservoirs results in a more effective enhancement of oil recovery compared to using a single gel system for plugging. Finally, the s-MPG synergy with MSRG has been applied in actual fractured-vuggy carbonate reservoirs. As expected, the water cut of typical well is reduced from 100% to 30% and the increased oil production is 1142 t totally. Therefore, this study presents a novel approach to achieving in-depth profile control by leveraging the synergistic effect of s-MPG with MSRG in fractured-vuggy carbonate reservoirs.</div></div>","PeriodicalId":19938,"journal":{"name":"Petroleum Science","volume":"22 1","pages":"Pages 324-337"},"PeriodicalIF":6.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143137176","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Petroleum SciencePub Date : 2025-01-01DOI: 10.1016/j.petsci.2024.09.023
Lu Wang , Yi-Fan Zhang , Run Zou , Yi-Fan Yuan , Rui Zou , Liang Huang , Yi-Sheng Liu , Jing-Chen Ding , Zhan Meng
{"title":"Applications of molecular dynamics simulation in studying shale oil reservoirs at the nanoscale: Advances, challenges and perspectives","authors":"Lu Wang , Yi-Fan Zhang , Run Zou , Yi-Fan Yuan , Rui Zou , Liang Huang , Yi-Sheng Liu , Jing-Chen Ding , Zhan Meng","doi":"10.1016/j.petsci.2024.09.023","DOIUrl":"10.1016/j.petsci.2024.09.023","url":null,"abstract":"<div><div>The global energy demand is increasing rapidly, and it is imperative to develop shale hydrocarbon resources vigorously. The prerequisite for enhancing the exploitation efficiency of shale reservoirs is the systematic elucidation of the occurrence characteristics, flow behavior, and enhanced oil recovery (EOR) mechanisms of shale oil within commonly developed nanopores. Molecular dynamics (MD) technique can simulate the occurrence, flow, and extraction processes of shale oil at the nanoscale, and then quantitatively characterize various fluid properties, flow characteristics, and action mechanisms under different reservoir conditions by calculating and analyzing a series of MD parameters. However, the existing review on the application of MD simulation in shale oil reservoirs is not systematic enough and lacks a summary of technical challenges and solutions. Therefore, recent MD studies on shale oil reservoirs were summarized and analyzed. Firstly, the applicability of force fields and ensembles of MD in shale reservoirs with different reservoir conditions and fluid properties was discussed. Subsequently, the calculation methods and application examples of MD parameters characterizing various properties of fluids at the microscale were summarized. Then, the application of MD simulation in the study of shale oil occurrence characteristics, flow behavior, and EOR mechanisms was reviewed, along with the elucidation of corresponding micro-mechanisms. Moreover, influencing factors of pore structure, wall properties, reservoir conditions, fluid components, injection/production parameters, formation water, and inorganic salt ions were analyzed, and some new conclusions were obtained. Finally, the main challenges associated with the application of MD simulations to shale oil reservoirs were discussed, and reasonable prospects for future MD research directions were proposed. The purpose of this review is to provide theoretical basis and methodological support for applying MD simulation to study shale oil reservoirs.</div></div>","PeriodicalId":19938,"journal":{"name":"Petroleum Science","volume":"22 1","pages":"Pages 234-254"},"PeriodicalIF":6.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143137185","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Petroleum SciencePub Date : 2025-01-01DOI: 10.1016/j.petsci.2024.07.020
Biao Sun , Xiao-Ping Liu , Jie Liu , Tian Liu , Zu-Xian Hua , Wen-Di Peng
{"title":"Evolution and generation mechanism of retained oil in lacustrine shales: A combined ReaxFF-MD and pyrolysis simulation perspective","authors":"Biao Sun , Xiao-Ping Liu , Jie Liu , Tian Liu , Zu-Xian Hua , Wen-Di Peng","doi":"10.1016/j.petsci.2024.07.020","DOIUrl":"10.1016/j.petsci.2024.07.020","url":null,"abstract":"<div><div>To accurately investigate the evolution characteristics and generation mechanism of retained oil, the study analyzed organic-rich lacustrine shale samples from the Paleogene Kongdian Formation in Cangdong Sag, Bohai Bay Basin. This analysis involves Rock-Eval pyrolysis, pyrolysis simulation experiments, Gas Chromatograph Mass Spectrometer (GC–MS), and reactive molecular dynamics simulations (ReaxFF). The results revealed the retained oil primarily consisted of n-alkanes with carbon numbers ranging from C<sub>14</sub> to C<sub>36</sub>. The generation of retained oil occurred through three stages. A slow growth stage of production rate was observed before reaching the peak of oil production in Stage I. Stage II involved a rapid increase in oil retention, with C<sub>12</sub>–C<sub>17</sub> and C<sub>24</sub>–C<sub>32</sub> serving as the primary components, increasing continuously during the pyrolysis process. The generation process involved the cleavage of weak bonds, including bridging bonds (hydroxyl, oxy, peroxy, imino, amino, and nitro), ether bonds, and acid amides in the first stage (<em>R</em><sub>o</sub> = 0.50%–0.75%). The carbon chains in aromatic ring structures with heteroatomic functional groups breaks in the second stage (<em>R</em><sub>o</sub> = 0.75%–1.20%). In the third stage (<em>R</em><sub>o</sub> = 1.20%–2.50%), the ring structures underwent ring-opening reactions to synthesize iso-short-chain olefins and radicals, while further breakdown of aliphatic chains occurred. By coupling pyrolysis simulation experiments and molecular simulation technology, the evolution characteristics and bond breaking mechanism of retained oil in three stages were revealed, providing a reference for the formation and evolution mechanism of retained oil.</div></div>","PeriodicalId":19938,"journal":{"name":"Petroleum Science","volume":"22 1","pages":"Pages 29-41"},"PeriodicalIF":6.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141850769","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}