Frontier advances in molecular dynamics simulations for the design and optimization of oil-displacement polymers

Wenchao Jiang; Zhaowei Hou; Xiaolin Wu; Jian Gai; Liqiang Zheng; Yunchao Wang; Chunlin Nie; Shouliang Lu; Xu Su; Jiayu Zhou; Shu Yan; Erlong Yang; Bin Huang; Chi Dong; Jichao Sun; Long Su; Shichun Yao; Yane Wang; Xiaodan Yu; Di Liu; Jiang Jiang; Jiaming Wu; Xuesong Fu; Shuanghua Wang; Xueying Su; Houfei Shan; Lei Zhang; Guangming Qi; Xiaoru He; Jingya Li; Yuxiao Ma; Yongping Wang

doi:10.1039/D5RA00059A

Frontier advances in molecular dynamics simulations for the design and optimization of oil-displacement polymers

Wenchao Jiang,

†^abc Zhaowei Hou,†^abc Xiaolin Wu,^acd Jian Gai,

^bc Liqiang Zheng,

^e Yunchao Wang,^bc Chunlin Nie,^bc Shouliang Lu,^bc Xu Su,^bc Jiayu Zhou,^bc Shu Yan,^bc Erlong Yang,*^f Bin Huang,^g Chi Dong,^h Jichao Sun,^e Long Su,ⁱ Shichun Yao,^bc Yane Wang,^bc Xiaodan Yu,^bc Di Liu,^bc Jiang Jiang,^bc Jiaming Wu,^bc Xuesong Fu,^bc Shuanghua Wang,^bc Xueying Su,^bc Houfei Shan,^bc Lei Zhang,^j Guangming Qi,^k Xiaoru He,^k Jingya Li,^l Yuxiao Ma^m and Yongping Wangⁿ

Author affiliations

* Corresponding authors

^a National Key Laboratory for Multi-resource Collaborated Green Development of Continental Shale Oil, Daqing 163712, China
E-mail: jiangwenchao@petrochina.com.cn, houzhw@petrochina.com.cn, wuxldq@petrochina.com.cn

^c Research and Development Center of Sustainable Development of Continental Sandstone Mature Oilfield, Daqing 163712, China

^d Daqing Oilfield Company Limited, Daqing 163453, China

^e School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China
E-mail: lqzheng@sdu.edu.cn, jichaosun@sdu.edu.cn

^f Ministry of Education Key Laboratory of Enhanced Oil and Gas Recovery, Northeast Petroleum University, Daqing 163318, China
E-mail: yangerlong@nepu.edu.cn

^g Chongqing Institute of Unconventional Oil and Gas Development, Chongqing University of Science and Technology, Chongqing 401331, China
E-mail: huangbin@cqust.edu.cn

^h SANYA Offshore Oil & Gas Research Institute, Northeast Petroleum University, Sanya 572024, China
E-mail: dongchi@nepu.edu.cn

ⁱ Key Laboratory of Ministry of Education for Advanced Materials in Tropical Island Resources, School of Chemistry and Chemical Engineering, Hainan University, Haikou 570228, China
E-mail: longsu@hainanu.edu.cn

^j Daqing Oilfield Natural Gas Company, Daqing 163000, China
E-mail: tzhanglei@petrochina.com.cn

^k No. 2 Oil Production Company, PetroChina Daqing Oilfield Company Limited, Daqing 163414, China
E-mail: qiguangming@petrochina.com.cn, hexiaoru@petrochina.com.cn

^l No. 1 Oil Production Company, PetroChina Daqing Oilfield Company Limited, Daqing 163111, China
E-mail: lijingya@petrochina.com.cn

^m Toutai Oilfield Development Company Limited, PetroChina Daqing Oilfield Company Limited, Daqing 163000, China
E-mail: mayuxiao@petrochina.com.cn

ⁿ CNOOC China Limited, Tianjin Branch, Tianjin 300452, China
E-mail: wangyp50@cnooc.com.cn

Abstract

This comprehensive review paper delves into the application and recent advancements of molecular dynamics (MD) simulation techniques in the design and optimization of polymers for oil displacement. Initially, the paper outlines the pivotal role of polymers in oil displacement, particularly highlighting the challenges associated with their stability and rheological property optimization under high-temperature and high-salinity conditions. Subsequently, it meticulously introduces the theoretical foundation of MD simulations, the selection of simulation parameters, and the emerging trends in the integration of machine learning with MD simulations. The core viewpoint revolves around the utilization of MD simulation techniques in elucidating the mechanisms of polymer-enhanced oil recovery (PEOR), optimizing polymer properties, and designing novel polymers. This includes observing polymer–oil interactions at the atomic scale and predicting the impact of polymer wettability changes on recovery efficiency. The unique contribution of this paper lies in systematically summarizing the application achievements of MD simulation techniques in the field of oil displacement polymers and providing insights for future research directions, thereby advancing the application and development of MD simulations in EOR polymer design. Future research endeavors will concentrate on developing multiscale simulation methodologies, exploring high-performance computing technologies, integrating experimental and simulation data, and assessing the environmental impact of polymers to foster the development of environmentally friendly oil displacement technologies. This review offers fresh perspectives to both the academic and industrial communities, particularly emphasizing the practical application potential in oilfield development and environmental management. By presenting an integrated view, this review paper serves as a catalyst for fostering innovative approaches and strategies in the domain of oil recovery enhancement through polymer technology.

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Frontier advances in molecular dynamics simulations for the design and optimization of oil-displacement polymers

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