Supercritical fluids play a crucial role in material transport within Earth's deep interior.Investigating the pressure-dependent atomic structures and transport properties of such fluids is essential for understan...Supercritical fluids play a crucial role in material transport within Earth's deep interior.Investigating the pressure-dependent atomic structures and transport properties of such fluids is essential for understanding their petrological,chemical,and geophysical behaviors.In this study,we employed first-principles molecular dynamics simulations to explore the structures,self-diffusion coefficients(D),and viscosities(η)of supercritical NaAlSi_(3)O_(8)-H_(2)O fluids under conditions of 2000 K and 3-10 GPa,with water contents of 30 wt% and 50 wt%.Our calculations indicate that at a water content of 30 wt%,Q^(2) and Q^(3) exhibit a certain degree of positive and negative pressure dependence,respectively,while other Q^(n) species(n represents the number of bridging oxygens connected to Si/Al)show minimal changes.At a water content of 50 wt%,Q^(2) and Q^(0) exhibit a certain degree of positive and negative pressure dependence,respectively,while other Q^(n) species show minimal changes.At both water contents,Si-O-H and molecular water in the system exhibit negative pressure dependence,suggesting that the migration of supercritical fluids from deep to shallow regions is accompanied by the release of water.The self-diffusion coefficients in the supercritical NaAlSi_(3)O_(8)-H_(2)O fluid follow the order D_(Na)≈D_(H)>D_(O)>D_(Al)≈D_(Si),with an overall weak negative pressure dependence.By comparing the viscosities of anhydrous and hydrous silicate melts from previous studies,we found that the addition of water caused a transition from negative to positive pressure dependence of viscosity,corresponding to a structural change from polymerization to depolymerization.Additionally,we calculated the fluid mobility Δp/η of supercritical NaAlSi_(3)O_(8)-H_(2)O fluids and found that their mobility is several orders of magnitude higher than that of basalt melt and is also significantly greater than that of carbonate melt.As supercritical fluids ascend from deeper to shallower regions,their mobility is further enhanced,significantly contributing to the transport of elements from subducting slabs to the overlying mantle wedge.展开更多
P2型层状过渡金属氧化物(P2-Na_(x)TMO_(2))因其优异的循环稳定性和倍率性能,成为钠离子电池正极材料的有力候选者。然而,其在高电压下的不可逆相变和固有低理论容量问题,阻碍了实际应用。本研究工作提出高熵策略与双相结构的协同设计...P2型层状过渡金属氧化物(P2-Na_(x)TMO_(2))因其优异的循环稳定性和倍率性能,成为钠离子电池正极材料的有力候选者。然而,其在高电压下的不可逆相变和固有低理论容量问题,阻碍了实际应用。本研究工作提出高熵策略与双相结构的协同设计来克服这些挑战。通过在P2相高熵基体中引入O3相,构建新型P2/O3双相高熵层状氧化物Na_(0.70)Ni_(0.25)Mn_(0.35)Co_(0.15)Fe_(0.05)Ti_(0.20)O_(2)(简称Na_(0.70)NMCFT)。其中,高熵设计通过构型熵稳定效应有效抑制P2相的不可逆相变,而O3相则通过协同作用弥补容量不足并提升循环稳定性。此外,双相组分之间的相互作用进一步促进P2-O3与P2-P3相变的高度可逆性。Na_(0.70)NMCFT在1C倍率下的初始放电容量为102.08 mAhg^(-1),200次循环后容量保持率达88.15%,表明具有优异的循环稳定性。更重要的是,即使在10C的高倍率下,Na_(0.70)NMCFT仍能提供85.67 mAh g^(-1)的初始放电比容量,并在1000次循环后容量保持率达70%。本工作证实双相高熵设计在提升钠离子电池正极性能中的关键作用,为开发先进钠离子电池正极材料提供了新思路。展开更多
To elucidate the effects of Cl^(-)and Ca^(2+) on the corrosion and scale formation of 3Cr steel in CO_(2) floodingproduced fluid,corrosion weight loss experiments,and titration experiments were conducted.The resulting...To elucidate the effects of Cl^(-)and Ca^(2+) on the corrosion and scale formation of 3Cr steel in CO_(2) floodingproduced fluid,corrosion weight loss experiments,and titration experiments were conducted.The resulting products were characterized using scanning electron microscopy(SEM),X-ray diffraction(XRD),and X-ray photoelectron spectroscopy(XPS).This study examined the corrosion and scaling behavior of 3Cr steel under the influence of Cl^(-)and Ca^(2+).The results indicate that both Cl^(-)and Ca^(2+)promote the corro sion of 3Cr steel.Notably,Cl^(-)diminishes the promoting effect of Ca^(2+)on corro sion and inhibits scaling,revealing a mutual enhancement between corrosion and scaling.The mechanisms of localized corrosion under varying concentrations of Cl^(-)and Ca^(2+)differ;under-scale corrosion occurs in environments with 5000 mg·L^(-1) Cl^(-),while Cl^(-)induced corrosion is observed in 20000 mg·L^(-1) Cl^(-)environments.This study highlights that under the synergistic effects of Cl^(-),Ca^(2+),and scaling processes,the protective product film dissolves,thereby influencing both corrosion and scaling processes.展开更多
The high-carbon ferrochrome is an essential raw material for producing stainless steel,and the demand of it increases with the increase of stainless steel.So increasing Cr recovery rate from chromite is essential for ...The high-carbon ferrochrome is an essential raw material for producing stainless steel,and the demand of it increases with the increase of stainless steel.So increasing Cr recovery rate from chromite is essential for lower costs and higher economic benefits in high-carbon ferrochrome production process.This study calculated the activity of CrO_(x)in slag and investigated the distribution behavior of Cr between slag and alloy.Theω(MgO)/ω(Al_(2)O_(3))was 1.0,and the w(CaO)/w(SiO_(2))was from 0.2 to 0.6 in this study.The calculation and experimental results showed that the main phases of the slag were chrome-containing spinel,magnesium-aluminum spinel,olivine and melilite.The content of spinel in slag decreased with the increasing w(CaO)/w(SiO_(2)),and the w(CrO_(x))in spinel also reduced,but the content of melilite increased.The distribution ratio of Cr between slag and alloy decreased with the increase of slag basicity at 1600℃,meansning that increasing the w(CaO)/w(SiO_(2))of slag can improve the recovery of Cr in chromite smelting process.展开更多
基金funded by National Natural Science Foundation of China(42373033,Yicheng Sun)Fundamental Research Funds for the Central Universities(B240201111,Yicheng Sun)。
文摘Supercritical fluids play a crucial role in material transport within Earth's deep interior.Investigating the pressure-dependent atomic structures and transport properties of such fluids is essential for understanding their petrological,chemical,and geophysical behaviors.In this study,we employed first-principles molecular dynamics simulations to explore the structures,self-diffusion coefficients(D),and viscosities(η)of supercritical NaAlSi_(3)O_(8)-H_(2)O fluids under conditions of 2000 K and 3-10 GPa,with water contents of 30 wt% and 50 wt%.Our calculations indicate that at a water content of 30 wt%,Q^(2) and Q^(3) exhibit a certain degree of positive and negative pressure dependence,respectively,while other Q^(n) species(n represents the number of bridging oxygens connected to Si/Al)show minimal changes.At a water content of 50 wt%,Q^(2) and Q^(0) exhibit a certain degree of positive and negative pressure dependence,respectively,while other Q^(n) species show minimal changes.At both water contents,Si-O-H and molecular water in the system exhibit negative pressure dependence,suggesting that the migration of supercritical fluids from deep to shallow regions is accompanied by the release of water.The self-diffusion coefficients in the supercritical NaAlSi_(3)O_(8)-H_(2)O fluid follow the order D_(Na)≈D_(H)>D_(O)>D_(Al)≈D_(Si),with an overall weak negative pressure dependence.By comparing the viscosities of anhydrous and hydrous silicate melts from previous studies,we found that the addition of water caused a transition from negative to positive pressure dependence of viscosity,corresponding to a structural change from polymerization to depolymerization.Additionally,we calculated the fluid mobility Δp/η of supercritical NaAlSi_(3)O_(8)-H_(2)O fluids and found that their mobility is several orders of magnitude higher than that of basalt melt and is also significantly greater than that of carbonate melt.As supercritical fluids ascend from deeper to shallower regions,their mobility is further enhanced,significantly contributing to the transport of elements from subducting slabs to the overlying mantle wedge.
文摘P2型层状过渡金属氧化物(P2-Na_(x)TMO_(2))因其优异的循环稳定性和倍率性能,成为钠离子电池正极材料的有力候选者。然而,其在高电压下的不可逆相变和固有低理论容量问题,阻碍了实际应用。本研究工作提出高熵策略与双相结构的协同设计来克服这些挑战。通过在P2相高熵基体中引入O3相,构建新型P2/O3双相高熵层状氧化物Na_(0.70)Ni_(0.25)Mn_(0.35)Co_(0.15)Fe_(0.05)Ti_(0.20)O_(2)(简称Na_(0.70)NMCFT)。其中,高熵设计通过构型熵稳定效应有效抑制P2相的不可逆相变,而O3相则通过协同作用弥补容量不足并提升循环稳定性。此外,双相组分之间的相互作用进一步促进P2-O3与P2-P3相变的高度可逆性。Na_(0.70)NMCFT在1C倍率下的初始放电容量为102.08 mAhg^(-1),200次循环后容量保持率达88.15%,表明具有优异的循环稳定性。更重要的是,即使在10C的高倍率下,Na_(0.70)NMCFT仍能提供85.67 mAh g^(-1)的初始放电比容量,并在1000次循环后容量保持率达70%。本工作证实双相高熵设计在提升钠离子电池正极性能中的关键作用,为开发先进钠离子电池正极材料提供了新思路。
基金the support from the National Natural Science Foundation of China (51774249)the Sichuan Science and Technology Program (21JCQN0066)。
文摘To elucidate the effects of Cl^(-)and Ca^(2+) on the corrosion and scale formation of 3Cr steel in CO_(2) floodingproduced fluid,corrosion weight loss experiments,and titration experiments were conducted.The resulting products were characterized using scanning electron microscopy(SEM),X-ray diffraction(XRD),and X-ray photoelectron spectroscopy(XPS).This study examined the corrosion and scaling behavior of 3Cr steel under the influence of Cl^(-)and Ca^(2+).The results indicate that both Cl^(-)and Ca^(2+)promote the corro sion of 3Cr steel.Notably,Cl^(-)diminishes the promoting effect of Ca^(2+)on corro sion and inhibits scaling,revealing a mutual enhancement between corrosion and scaling.The mechanisms of localized corrosion under varying concentrations of Cl^(-)and Ca^(2+)differ;under-scale corrosion occurs in environments with 5000 mg·L^(-1) Cl^(-),while Cl^(-)induced corrosion is observed in 20000 mg·L^(-1) Cl^(-)environments.This study highlights that under the synergistic effects of Cl^(-),Ca^(2+),and scaling processes,the protective product film dissolves,thereby influencing both corrosion and scaling processes.
基金Project(2023XQLH055)supported by Central South University Graduate Research Innovation Project(University-Enterprise Joint Project),China。
文摘The high-carbon ferrochrome is an essential raw material for producing stainless steel,and the demand of it increases with the increase of stainless steel.So increasing Cr recovery rate from chromite is essential for lower costs and higher economic benefits in high-carbon ferrochrome production process.This study calculated the activity of CrO_(x)in slag and investigated the distribution behavior of Cr between slag and alloy.Theω(MgO)/ω(Al_(2)O_(3))was 1.0,and the w(CaO)/w(SiO_(2))was from 0.2 to 0.6 in this study.The calculation and experimental results showed that the main phases of the slag were chrome-containing spinel,magnesium-aluminum spinel,olivine and melilite.The content of spinel in slag decreased with the increasing w(CaO)/w(SiO_(2)),and the w(CrO_(x))in spinel also reduced,but the content of melilite increased.The distribution ratio of Cr between slag and alloy decreased with the increase of slag basicity at 1600℃,meansning that increasing the w(CaO)/w(SiO_(2))of slag can improve the recovery of Cr in chromite smelting process.
