In the context of the global“Carbon Peaking and Carbon Neutrality”initiative,the injection of carbon dioxide(CO_(2))into depleted gas reservoirs represents a dual-purpose strategy—facilitating long-term carbon sequ...In the context of the global“Carbon Peaking and Carbon Neutrality”initiative,the injection of carbon dioxide(CO_(2))into depleted gas reservoirs represents a dual-purpose strategy—facilitating long-term carbon sequestration while enhancing hydrocarbon recovery.However,variations in injection parameters at the wellhead can exert pronounced effects on the temperature and pressure conditions at the bottomof the well.These variations,in turn,influence the geomechanical behavior of reservoir rocks and the displacement efficiency of CO_(2) within the formation.Precise prediction of downhole thermodynamic conditions is therefore essential for optimizing injection performance and ensuring reservoir stability.To address this need,the present study develops a robust coupled model to simulate the behavior of CO_(2) within the wellbore,incorporating momentum conservation,mass continuity,and steady-state heat transfer equations.Validation against field-measured data confirms the model’s reliability and applicability under realworld operating conditions.Parametric analysis reveals the complex influence of injection conditions on bottom-hole states.Injection pressure primarily affects downhole pressure,exerting minimal influence on temperature.In contrast,low injection temperatures and elevated flow rates lead to reduced bottom-hole temperatures and heightened pressures.Owing to the interplay of convective and conductive heat transfer mechanisms,the relationship between injection rate and bottom-hole temperature exhibits nonlinearity.Notably,injection scenarios characterized by low temperature,high pressure,and high velocity promote a deeper penetration of the CO_(2) critical phase transition point within the tubing.Among the parameters examined,injection temperature emerges as the dominant factor affecting the depth of CO_(2)’s phase transformation,followed by injection rate,with pressure exerting the least influence.A strong correlation is observed between injection rate and the depth of the critical phase transition,offering a practical framework for tailoring injection strategies to enhance both CO_(2) storage capacity and recovery efficiency.展开更多
Maximally-localized Wannier functions(MLWFs)are widely employed as an essential tool for calculating the physical properties of materials due to their localized nature and computational efficiency.Projectability-disen...Maximally-localized Wannier functions(MLWFs)are widely employed as an essential tool for calculating the physical properties of materials due to their localized nature and computational efficiency.Projectability-disentangled Wannier functions(PDWFs)have recently emerged as a reliable and efficient approach for automatically constructing MLWFs that span both occupied and lowest unoccupied bands.Here,we extend the applicability of PDWFs to magnetic systems and/or those including spin-orbit coupling,and implement such extensions in automated workflows.Furthermore,we enhance the robustness and reliability of constructing PDWFs by defining an extended protocol that automatically expands the projectors manifold,when required,by introducing additional appropriate hydrogenic atomic orbitals.We benchmark our extended protocol on a set of 200 chemically diverse materials,as well as on the 40 systems with the largest band distance obtained with the standard PDWF approach,showing that on our test set the present approach delivers a success rate of over 98%in obtaining accurate Wannier-function interpolations,defined as an average band distance below20 meV between the DFT and Wannier-interpolated bands,up to 2 eV above the Fermi level for metals or above the conduction band minimum for insulators(and a 100%success rate when including only bands up to 1 eV above these values).展开更多
基金supported by the National Natural Science Foundation of China(Nos.52304046,52204051,52174033 and U23B20156).
文摘In the context of the global“Carbon Peaking and Carbon Neutrality”initiative,the injection of carbon dioxide(CO_(2))into depleted gas reservoirs represents a dual-purpose strategy—facilitating long-term carbon sequestration while enhancing hydrocarbon recovery.However,variations in injection parameters at the wellhead can exert pronounced effects on the temperature and pressure conditions at the bottomof the well.These variations,in turn,influence the geomechanical behavior of reservoir rocks and the displacement efficiency of CO_(2) within the formation.Precise prediction of downhole thermodynamic conditions is therefore essential for optimizing injection performance and ensuring reservoir stability.To address this need,the present study develops a robust coupled model to simulate the behavior of CO_(2) within the wellbore,incorporating momentum conservation,mass continuity,and steady-state heat transfer equations.Validation against field-measured data confirms the model’s reliability and applicability under realworld operating conditions.Parametric analysis reveals the complex influence of injection conditions on bottom-hole states.Injection pressure primarily affects downhole pressure,exerting minimal influence on temperature.In contrast,low injection temperatures and elevated flow rates lead to reduced bottom-hole temperatures and heightened pressures.Owing to the interplay of convective and conductive heat transfer mechanisms,the relationship between injection rate and bottom-hole temperature exhibits nonlinearity.Notably,injection scenarios characterized by low temperature,high pressure,and high velocity promote a deeper penetration of the CO_(2) critical phase transition point within the tubing.Among the parameters examined,injection temperature emerges as the dominant factor affecting the depth of CO_(2)’s phase transformation,followed by injection rate,with pressure exerting the least influence.A strong correlation is observed between injection rate and the depth of the critical phase transition,offering a practical framework for tailoring injection strategies to enhance both CO_(2) storage capacity and recovery efficiency.
基金supported by the NCCR MARVEL,a National Center of Competence in Research,funded by the Swiss National Science Foundation(grant number 205602)YJ acknowledge support by the China Scholarship Council program+5 种基金JQ acknowledges support by the HORIZON-RIA 2D-PRINTABLE(proposal number:101135196)this work has received funding from the Swiss State Secretariat for Education,Research and Innovation(SERI)NP and GP acknowledge support by the Swiss National Science Foundation(SNSF)Project Funding(grant 200021E_206190 FISH4DIET)WZ acknowledge support by the National Key Research and Development Program of China(Grant No.2022YFB4400200)National Natural Science Foundation of China(Grant Nos.T2394474,T2394470)the Beijing Outstanding Young Scientist Program and Tencent Foundation through the XPLORER PRIZE.We acknowledge access to Piz Daint or Alps at the Swiss National Supercomputing Center,Switzerland under MARVEL's share with the project ID mr32.We acknowledge fruitful discussions with Edward Baxter Linscott and Miki Bonacci.
文摘Maximally-localized Wannier functions(MLWFs)are widely employed as an essential tool for calculating the physical properties of materials due to their localized nature and computational efficiency.Projectability-disentangled Wannier functions(PDWFs)have recently emerged as a reliable and efficient approach for automatically constructing MLWFs that span both occupied and lowest unoccupied bands.Here,we extend the applicability of PDWFs to magnetic systems and/or those including spin-orbit coupling,and implement such extensions in automated workflows.Furthermore,we enhance the robustness and reliability of constructing PDWFs by defining an extended protocol that automatically expands the projectors manifold,when required,by introducing additional appropriate hydrogenic atomic orbitals.We benchmark our extended protocol on a set of 200 chemically diverse materials,as well as on the 40 systems with the largest band distance obtained with the standard PDWF approach,showing that on our test set the present approach delivers a success rate of over 98%in obtaining accurate Wannier-function interpolations,defined as an average band distance below20 meV between the DFT and Wannier-interpolated bands,up to 2 eV above the Fermi level for metals or above the conduction band minimum for insulators(and a 100%success rate when including only bands up to 1 eV above these values).
