In this study, the lattice Boltzmann method (LBM) was used to simulate the solute transport in a single rough fracture. The self-affine rough fracture wall was generated with the successive random addition method. T...In this study, the lattice Boltzmann method (LBM) was used to simulate the solute transport in a single rough fracture. The self-affine rough fracture wall was generated with the successive random addition method. The ability of the developed LBM to simulate the solute transport was validated by Taylor dispersion. The effect of fluid velocity on the solute transport in a single rough fracture was investigated using the LBM. The breakthrough curves (BTCs) for continuous injection sources in rough fractures were analyzed and discussed with different Reynolds numbers (Re). The results show that the rough frac~'e wall leads to a large fluid velocity gradient across the aperture. Consequently, there is a broad distribution of the immobile region along the rough fracture wall. This distribution of the immobile region is very sensitive to the Re and fracture geometry, and the immobile region is enlarged with the increase of Re and roughness. The concentration of the solute front in the mobile region increases with the Re. Furthermore, the Re and roughness have significant effects on BTCs, and the slow solute molecule exchange between the mobile and immobile regions results in a long breakthrough tail for the rough fracture. This study also demonstrates that the developed LBM can be effective in studying the solute transport in a rough fracture.展开更多
As mass transport mechanisms,the spreading and mixing(dilution) processes of miscible contaminated compounds are fundamental to understanding reactive transport behaviors and transverse dispersion.In this study,the sp...As mass transport mechanisms,the spreading and mixing(dilution) processes of miscible contaminated compounds are fundamental to understanding reactive transport behaviors and transverse dispersion.In this study,the spreading and dilution processes of a miscible contaminated compound in a three-dimensional self-affine rough fracture were simulated with the coupled lattice Boltzmann method(LBM).Moment analysis and the Shannon entropy(dilution index) were employed to analyze the spreading and mixing processes,respectively.The corresponding results showed that the spreading process was anisotropic due to the heterogeneous aperture distribution.A compound was transported faster in a large aperture region than in a small aperture region due to the occurrence of preferential flow.Both the spreading and mixing processes were highly dependent on the fluid flow velocity and molecular diffusion.The calculated results of the dilution index showed that increasing the fluid flow velocity and molecular diffusion coefficient led to a higher increasing rate of the dilution index.展开更多
CO_(2)+O_(2) in-situ leaching(ISL)of sandstonetype uranium ore represents the third generation of solution mining in China.In this study,reactive transport modeling of the interaction between hydrodynamic and geochemi...CO_(2)+O_(2) in-situ leaching(ISL)of sandstonetype uranium ore represents the third generation of solution mining in China.In this study,reactive transport modeling of the interaction between hydrodynamic and geochemical reactions is performed to enable better prediction and regulation of the CO_(2)+O_(2) in-situ leaching process of uranium.Geochemical reactions between mining solutions and rock,and the kinetic uranium dissolution controlled by O_(2)(aq)and bicarbonate(HCO_(3)-)are considered in the CO_(2)+O_(2) ISL reactive transport model of a typical sandstone-hosted uranium ore deposit in northern China.The reactive leaching of uranium is most sensitive to the spatial distribution of the mineralogical properties of the uranium deposit.Stochastic geostatistical models are used to represent the uncertainty on the spatial distribution of mineral grades.A Monte Carlo analysis was also performed to simulate the uranium production variability over an entire set of geostatistical realizations.The ISL stochastic simulation performed with the selected geostatistical realizations approximates the uranium production variability well.The simulation results of the ISL reactive transport model show that the extent of the uranium plume is highly dependent on mineralogical heterogeneity.The uncertainty analysis suggests the effect of uranium grade heterogeneity was found to be important to improve the accurate capture of the uncertainty.This study provides guidance for the accurate simulation and dynamic regulation of the CO_(2)+O_(2) leaching process of uranium at the scale of large mining areas.展开更多
Compared to single layer porous media,fluid flow through layered porous media(LPMs)with contrasting pore space structures is more complex.This study constructed three-dimensional(3-D)pore-scale LPMs with different gra...Compared to single layer porous media,fluid flow through layered porous media(LPMs)with contrasting pore space structures is more complex.This study constructed three-dimensional(3-D)pore-scale LPMs with different grain size ratios of 1.20,1.47,and 1.76.The flow behavior in the constructed LPMs and single layer porous media was numerically investigated.A total of 178 numerical experimental data were collected in LPMs and single layer porous media.In all cases,two different flow regimes(i.e.,Darcy and Non-Darcy)were observed.The influence of the interface of layers on Non-Darcy flow behavior in LPMs was analyzed based pore-scale flow data.It was found that the available correlations based on single layer porous media fail to predict the flow behavior in LPMs,especially for LPM with large grain size ratio.The effective permeability,which incorporated the influence of the interface is more accurate than the Kozeny-Carman equation for estimating the Darcy permeability of LPMs.The inertial pressure loss in LPMs,which determines the onset of the Non-Darcy flow,was underestimated when using a power law expression of mean grain size.The constant B,an empirical value in the classical Ergun equation,typically equals 1.75.The inertial pressure loss in LPMs can be significantly different from it in single lager porous media.For Non-Darcy flow in LPMs,it is necessary to consider a modified larger constant B to improve the accuracy of the Ergun empirical equation.展开更多
Understanding the physical picture of Li ion transport in the current ionic conductors is quite essential to further develop lithium superionic conductors for solid-state batteries.The traditional practice of directly...Understanding the physical picture of Li ion transport in the current ionic conductors is quite essential to further develop lithium superionic conductors for solid-state batteries.The traditional practice of directly extrapolating room temperature ion diffusion properties from the high-temperature(>600 K)ab initio molecular dynamics simulations(AIMD)simulations by the Arrhenius assumption unavoidably cause some deviations.Fortunately,the ultralong-time molecular dynamics simulation based on the machine-learning interatomic potentials(MLMD)is a more suitable tool to probe into ion diffusion events at low temperatures and simultaneously keeps the accuracy at the density functional theory level.Herein,by the low-temperature MLMD simulations,the non-linear Arrhenius behavior of Li ion was found for Li3ErCl6,which is the main reason for the traditional AIMD simulation overestimating its ionic conductivity.The 1μs MLMD simulations capture polyanion rotation events in Li_(7)P_(3)S_(11) at room temperature,in which four[PS_(4)]^(3−)tetrahedra belonging to a part of the longer-chain[P_(2)S_(7)]4−group are noticed with remarkable rotational motions,while the isolated group[PS_(4)]^(3−)does not rotate.However,no polyanion rotation is observed in Li10GeP_(2)S12,β-Li3PS_(4),Li3ErCl6,and Li3YBr6 at 300 K during 1μs simulation time.Additionally,the ultralong-time MLMD simulations demonstrate that not only there is no paddle-wheel effect in the crystalline Li_(7)P_(3)S_(11) at room temperature,but also the rotational[PS_(4)]^(3−)polyanion groups have weakly negative impacts on the overall Li ion diffusion.The ultralong-time MLMD simulations deepen our understanding of the relationship between the polyanion rotation and cation diffusion in ionic conductors at room environments.展开更多
基金supported by the National Natural Science Foundation of China(Grants No.51079043,41172204,and 51109139)the Natural Science Foundation of Jiangsu Province(Grant No.BK2011110)
文摘In this study, the lattice Boltzmann method (LBM) was used to simulate the solute transport in a single rough fracture. The self-affine rough fracture wall was generated with the successive random addition method. The ability of the developed LBM to simulate the solute transport was validated by Taylor dispersion. The effect of fluid velocity on the solute transport in a single rough fracture was investigated using the LBM. The breakthrough curves (BTCs) for continuous injection sources in rough fractures were analyzed and discussed with different Reynolds numbers (Re). The results show that the rough frac~'e wall leads to a large fluid velocity gradient across the aperture. Consequently, there is a broad distribution of the immobile region along the rough fracture wall. This distribution of the immobile region is very sensitive to the Re and fracture geometry, and the immobile region is enlarged with the increase of Re and roughness. The concentration of the solute front in the mobile region increases with the Re. Furthermore, the Re and roughness have significant effects on BTCs, and the slow solute molecule exchange between the mobile and immobile regions results in a long breakthrough tail for the rough fracture. This study also demonstrates that the developed LBM can be effective in studying the solute transport in a rough fracture.
基金supported by the National Natural Science Foundation of China(Grant No.41602239)the Natural Science Foundation of Jiangsu Province(Grant No.BK20160861)+2 种基金the Fundamental Research Funds for the Central Universities(Grant No.2016B05514)the International Postdoctoral Exchange Fellowship Program from the Office of China Postdoctoral Council(Grant No.20150048)the"333 Project"of Jiangsu Province(Grant No.BRA2015305)
文摘As mass transport mechanisms,the spreading and mixing(dilution) processes of miscible contaminated compounds are fundamental to understanding reactive transport behaviors and transverse dispersion.In this study,the spreading and dilution processes of a miscible contaminated compound in a three-dimensional self-affine rough fracture were simulated with the coupled lattice Boltzmann method(LBM).Moment analysis and the Shannon entropy(dilution index) were employed to analyze the spreading and mixing processes,respectively.The corresponding results showed that the spreading process was anisotropic due to the heterogeneous aperture distribution.A compound was transported faster in a large aperture region than in a small aperture region due to the occurrence of preferential flow.Both the spreading and mixing processes were highly dependent on the fluid flow velocity and molecular diffusion.The calculated results of the dilution index showed that increasing the fluid flow velocity and molecular diffusion coefficient led to a higher increasing rate of the dilution index.
基金jointly supported by the National Key Research and Development Program of China(No.2019YFC1804304)the National Natural Science Foundation of China(Nos.2167212,41772254)。
文摘CO_(2)+O_(2) in-situ leaching(ISL)of sandstonetype uranium ore represents the third generation of solution mining in China.In this study,reactive transport modeling of the interaction between hydrodynamic and geochemical reactions is performed to enable better prediction and regulation of the CO_(2)+O_(2) in-situ leaching process of uranium.Geochemical reactions between mining solutions and rock,and the kinetic uranium dissolution controlled by O_(2)(aq)and bicarbonate(HCO_(3)-)are considered in the CO_(2)+O_(2) ISL reactive transport model of a typical sandstone-hosted uranium ore deposit in northern China.The reactive leaching of uranium is most sensitive to the spatial distribution of the mineralogical properties of the uranium deposit.Stochastic geostatistical models are used to represent the uncertainty on the spatial distribution of mineral grades.A Monte Carlo analysis was also performed to simulate the uranium production variability over an entire set of geostatistical realizations.The ISL stochastic simulation performed with the selected geostatistical realizations approximates the uranium production variability well.The simulation results of the ISL reactive transport model show that the extent of the uranium plume is highly dependent on mineralogical heterogeneity.The uncertainty analysis suggests the effect of uranium grade heterogeneity was found to be important to improve the accurate capture of the uncertainty.This study provides guidance for the accurate simulation and dynamic regulation of the CO_(2)+O_(2) leaching process of uranium at the scale of large mining areas.
基金financially supported by the National Key Research and Development Program of China(No.2019YFC1804303)the National Natural Science Foundation of China(Grant Nos.41877171 and 41831289)。
文摘Compared to single layer porous media,fluid flow through layered porous media(LPMs)with contrasting pore space structures is more complex.This study constructed three-dimensional(3-D)pore-scale LPMs with different grain size ratios of 1.20,1.47,and 1.76.The flow behavior in the constructed LPMs and single layer porous media was numerically investigated.A total of 178 numerical experimental data were collected in LPMs and single layer porous media.In all cases,two different flow regimes(i.e.,Darcy and Non-Darcy)were observed.The influence of the interface of layers on Non-Darcy flow behavior in LPMs was analyzed based pore-scale flow data.It was found that the available correlations based on single layer porous media fail to predict the flow behavior in LPMs,especially for LPM with large grain size ratio.The effective permeability,which incorporated the influence of the interface is more accurate than the Kozeny-Carman equation for estimating the Darcy permeability of LPMs.The inertial pressure loss in LPMs,which determines the onset of the Non-Darcy flow,was underestimated when using a power law expression of mean grain size.The constant B,an empirical value in the classical Ergun equation,typically equals 1.75.The inertial pressure loss in LPMs can be significantly different from it in single lager porous media.For Non-Darcy flow in LPMs,it is necessary to consider a modified larger constant B to improve the accuracy of the Ergun empirical equation.
基金supported by the National Natural Science Foundation of China(Grant No51079043)the Special Fund for Public Welfare Industry of Ministry of Water Resources of China(Grants No200901064 and 201001020)the Research Innovation Program for College Graduates of Jiangsu Province(Grant No CXZZ11_0450)
基金This work is supported by the Young Scientists Fund of the National Natural Science Foundation of China(22209074)the Fundamental Research Funds for the Central Universities(NO.NS2022059,NO.NS2021039)+1 种基金the Talent Research Startup Funds of Nanjing University of Aeronautics and Astronautics,the Jiangsu Funding Program for Excellent Postdoctoral Talent,and the Selected Funding for Scientific and Technological Innovation Projects for Overseas Students in NanjingThis work is partially supported by High Performance Computing Platform of Nanjing University of Aeronautics and Astronautics.
文摘Understanding the physical picture of Li ion transport in the current ionic conductors is quite essential to further develop lithium superionic conductors for solid-state batteries.The traditional practice of directly extrapolating room temperature ion diffusion properties from the high-temperature(>600 K)ab initio molecular dynamics simulations(AIMD)simulations by the Arrhenius assumption unavoidably cause some deviations.Fortunately,the ultralong-time molecular dynamics simulation based on the machine-learning interatomic potentials(MLMD)is a more suitable tool to probe into ion diffusion events at low temperatures and simultaneously keeps the accuracy at the density functional theory level.Herein,by the low-temperature MLMD simulations,the non-linear Arrhenius behavior of Li ion was found for Li3ErCl6,which is the main reason for the traditional AIMD simulation overestimating its ionic conductivity.The 1μs MLMD simulations capture polyanion rotation events in Li_(7)P_(3)S_(11) at room temperature,in which four[PS_(4)]^(3−)tetrahedra belonging to a part of the longer-chain[P_(2)S_(7)]4−group are noticed with remarkable rotational motions,while the isolated group[PS_(4)]^(3−)does not rotate.However,no polyanion rotation is observed in Li10GeP_(2)S12,β-Li3PS_(4),Li3ErCl6,and Li3YBr6 at 300 K during 1μs simulation time.Additionally,the ultralong-time MLMD simulations demonstrate that not only there is no paddle-wheel effect in the crystalline Li_(7)P_(3)S_(11) at room temperature,but also the rotational[PS_(4)]^(3−)polyanion groups have weakly negative impacts on the overall Li ion diffusion.The ultralong-time MLMD simulations deepen our understanding of the relationship between the polyanion rotation and cation diffusion in ionic conductors at room environments.