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- 3Shale
- 2Hydrocarbons
- 2Molecular dynamics simulation
- 2Nanopores
- 1Activated carbon nanopores
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Simple and Robust Algorithm for Multiphase Equilibrium Computations at Temperature and Volume Specifications
Download2021-05-25
Lu, Chang, Jin, Zhehui, Li, Huazhou, Xu, Lingfei
Two-phase and three-phase equilibria are frequently encountered in a variety of industrial processes, such as carbon dioxide (CO2) injection for enhanced oil recovery in oil reservoirs, multiphase separation in surface separators, and multiphase flow in wellbores and pipelines. Simulation and...
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CO2 solubility in brine in silica nanopores in relation to geological CO2 sequestration in tight formations: Effect of salinity and pH
Download2021-05-01
Li, Wenhui, Nan, Yiling, You, Qing, Jin, Zhehui
Geological CO2 sequestration during CO2 enhanced oil recovery in tight formations is a technically and economically viable option to alleviate carbon emission. In tight formations, there existsare enormous number of nano-scale pores, which can be filled with connate and injected water. In...
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2021-02-15
Zhang, Wei, Feng, Qihong, Wang, Sen, Xing, Xiangdong, Jin, Zhehui
Enhanced hydrocarbon recovery from shale/tight reservoirs by CO2 injection has gained extensive attentions in recent years. However, the effect of CO2 on oil flow in shale/tight nanoporous media is still ambiguous. In this work, we used molecular dynamics simulations to study the structural and...
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2021-04-30
Pang, Wanying, Wang, Yingnan, Jin, Zhehui
Shale/tight gas plays an increasingly important role to meet the growing global energy demand and reduce carbon emissions. Unlike conventional reservoirs, shale formations are subject to rock heterogeneity and have pore size distributions ranging from sub-1 nm to a few micrometers. Thanks to the...
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Electrolyte Structure of Lithium Polysulfides with Anti‐Reductive Solvent Shells for Practical Lithium–Sulfur Batteries
Download2021-04-29
Zhang, Xueqiang, Jin, Qi, Nan, Yiling, Hou, Lipeng, Li, Boquan, Chen, Xiang, Jin, Zhehui, Zhang, Xitian, Huang, Jiaqi, Zhang, Qiang
The lithium–sulfur (Li–S) battery is regarded as a promising secondary battery. However, constant parasitic reactions between the Li anode and soluble polysulfide (PS) intermediates significantly deteriorate the working Li anode. The rational design to inhibit the parasitic reactions is plagued...
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Hydrocarbon Mixture and CO2 Adsorptions in A Nanopore-Bulk Multiscale System in Relation to CO2 Enhanced Shale Gas Recovery
Download2021-07-01
Thanks to the continuous depletion of conventional gas reservoirs, shale gas plays an important role to meet the global natural gas demand. The CO2 'huff-n-puff' process has been proven to be an effective method to enhance shale gas recovery and sequestrate CO2. Unlike conventional reservoirs,...
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Hydrocarbon mixture phase behavior in multi-scale systems in relation to shale oil recovery: The effect of pore size distributions
Download2021-05-01
Shale media contains a large amount of nano-scale pores, with their total pore volume comparable to that of the connected macropores and natural/hydraulic fractures (bulk). Previous work largely neglected the interplay between nanopores and bulk region as well as the effect of pore size...
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Molecular Dynamics Study on CO2 Storage in Water-Filled Kerogen Nanopores in Shale Reservoirs: Effects of Kerogen Maturity and Pore Size
Download2020-12-21
Li, Wenhui, Zhang, Mingshan, Nan, Yiling, Pang, Wanying, Jin, Zhehui
CO2 sequestration in shale reservoirs is an economically viable option to alleviate carbon emission. Kerogen, a major component in the organic matter in shale, is associated with a large number of nanopores, which might be filled with water. However, the CO2 storage mechanism and capacity in...
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Molecular dynamic study on structural and dynamic properties of water, counter-ions and polyethylene glycols in Na-montmorillonite interlayers
Download2021-01-15
Zhang, Mingshan, Mao, Hui, Jin, Zhehui
Understanding the interfacial behavior of PEGs and water-PEG interaction in montmorillonite (MMT) interlayer is of great importance to the design of high-performance drilling fluids. In this work, we apply molecular dynamic (MD) simulations to study the structural properties of three low...
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Structural properties of deprotonated naphthenic acids immersed in water in pristine and hydroxylated carbon nanopores from molecular perspectives
Download2021-08-05
Zhang, Mingshan, Li, Wenhui, Jin, Zhehui
We use molecular dynamic simulations to study the structural properties of deprotonated cyclohexanoic acid (DCHA) and heptanoic acid (DHA) immersed in water in pristine and hydroxylated carbon nanopores (PACNs and HACNs) in relation to NA removal by activated carbons (ACs). In PACNs, both NAs can...