The molecular dynamics (MD) was employed to simulate the diffusion coefficient of sodium chloride at infinite dilution in supercritical water from 703.2 K to 763.2 K and from 30 MPa to 45 MPa. Based on the simulated d...The molecular dynamics (MD) was employed to simulate the diffusion coefficient of sodium chloride at infinite dilution in supercritical water from 703.2 K to 763.2 K and from 30 MPa to 45 MPa. Based on the simulated data and the Patel-Teja(PT) equation of state and the Liu-Ruckenstein equation, an equation for calculating the diffusion coefficient of NaCl at infinite dilution in supercritical water is proposed. Both the agreement between the simulated and correlated data, and that between the simulated and predicted data of diffusion coefficients for NaCl in supercritical water ranging from 703.2K to 803.2 K and from 25 MPa to 50 MPa show that this equation is applicable for the calculation of diffusion coefficients.展开更多
The effects of cations stress of magnesium ion and sodium ion on the low-grade nickel sulfide ore oxidative leaching in simulated sulfuric acid solutions were investigated.This study was performed in two courses,inclu...The effects of cations stress of magnesium ion and sodium ion on the low-grade nickel sulfide ore oxidative leaching in simulated sulfuric acid solutions were investigated.This study was performed in two courses,including the effect of the cations on the valuable metals leaching efficiencies of the nickel ore and its influences on the electrochemical oxidation behavior of the nickel ore.The leaching results present that parts of magnesium-containing gangues and ferrous sulfide are preferentially dissolved into lixivium,and the leaching efficiencies of Ni and Cu decreased much related to the leached concentrations of Mg^2+increased.The results of electrochemical measurements show that the oxidation leaching of the low-grade nickel sulfide ore is controlled by the intermediates oxidative diffusion.Mg^2+,as well as Na^+,affects the transformations of the Fe^3+/Fe^2+ couple and sulfur-containing species,and those cations are apt to be attracted by the anions and directionally adhere to the negative active site of the metal sulfide surface,causing an increase in the electrochemical activities,which facilitates the electron transfer between the ore and leaching mediums.By comparative study of the role of Mg^2+ and Na^+,it is found that Mg^2+ negatively affects the oxidative diffusion of the intermediates through promoting the generation of a compact film,which lowers the metals leached efficiencies,and the unfavorable effect of Na+tends to be the coupled effect of the leached Mg^2+ and Fe^3+.展开更多
For the diffusion-controlled adsorption, the expression of dynamic surface adsorption P（t） was ob- tained by solving the diffusion equation. Two cases, i.e. the short and long time limits, were mainly discussed in t...For the diffusion-controlled adsorption, the expression of dynamic surface adsorption P（t） was ob- tained by solving the diffusion equation. Two cases, i.e. the short and long time limits, were mainly discussed in this paper. From the measured dynamic surface tension of aqueous surfactant sodium dodecyl sulfate （SDS） solutions at 25 ℃, the adsorption kinetics of SDS at air/solution interface was studied. It was proved that for both of the short and long time limits, the adsorption process of SDS was controlled by diffusion.展开更多
Na-ion diffusion kinetics is a key factor that decided the charge/discharge rate of the electrode materials in Na-ion batteries.In this work,two extreme concentrations of NaMnO_(2) and Na_(2/3)Li_(1/6)Mn_(5/6)O_(2) ar...Na-ion diffusion kinetics is a key factor that decided the charge/discharge rate of the electrode materials in Na-ion batteries.In this work,two extreme concentrations of NaMnO_(2) and Na_(2/3)Li_(1/6)Mn_(5/6)O_(2) are considered,namely,the vacancy migration of Na ions in the fully intercalated and the migration of Na ions in the fully de-intercalated.The Na-vacancy and Na^(+)distribution in NaMnO_(2) migrated along oxygen dumbbell hop(ODH)and tetrahedral site hop(TSH),and the migration energy barriers were 0.374 and 0.296 eV,respectively.In NaLi_(1/6)Mn_(5/6)O_(2),the inhomogeneity of Li doping leads to the narrowing of the interlayer spacing by 0.9%and the increase of the energy barrier by 53.8%.On the other hand,due to the alleviation of Jahn-Teller effect of neighboring Mn,the bonding strength of Mn-O was enhanced,so that the energy barrier of path 2-3 in Mn-L1 and Mn-L2 was the lowest,which was 0.234 and 0.424 eV,respectively.In Na_(1/6)Li_(1/6)Mn_(5/6)O_(2),the migration energy barriers of Na-L2 and Na-L3 are 1.233 and 0.779 eV,respectively,because Li+migrates from the transition(TM)layer to the alkali metal(AM)layer with Na^(+)migration,which requires additional energy.展开更多
Density functional theory calculations and ab initio molecular dynamics simulations are performed to study the feasibility of using borophene, a newly synthesized two-dimensional sheet of boron, as an anode material f...Density functional theory calculations and ab initio molecular dynamics simulations are performed to study the feasibility of using borophene, a newly synthesized two-dimensional sheet of boron, as an anode material for sodium-ion and sodium-oxygen batteries. The theo- retical capacity of borophene is found to be as high as 1,218 mAh g-1 （Nao.sB）. More importantly, it is demonstrated that the sodium diffusion energy barrier along the valley direction is as low as 0.0019 eV, which corresponds to a diffusivity of more than a thousand times higher than that of conventional anode materials such as Na2Ti307 and Na3Sb. Hence, the use of borophene will revolutionize the rate capability of sodium-based batteries. Moreover, it is predicted that, during the sodiation process, the average open-circuit voltage is 0.53 V, which can effectively sup- press the formation of dendrites while maximizing the energy density. The metallic feature and structural integrity of borophene can be well preserved at different sodium concentrations, demonstrating good electronic conductivity and stable cyclability.展开更多
基金Supported by the National Natural Science Foundation of China(No.20006008,20176020)and the Fundamental Research Foundation of Tsinghua University(JZ2002003).
文摘The molecular dynamics (MD) was employed to simulate the diffusion coefficient of sodium chloride at infinite dilution in supercritical water from 703.2 K to 763.2 K and from 30 MPa to 45 MPa. Based on the simulated data and the Patel-Teja(PT) equation of state and the Liu-Ruckenstein equation, an equation for calculating the diffusion coefficient of NaCl at infinite dilution in supercritical water is proposed. Both the agreement between the simulated and correlated data, and that between the simulated and predicted data of diffusion coefficients for NaCl in supercritical water ranging from 703.2K to 803.2 K and from 25 MPa to 50 MPa show that this equation is applicable for the calculation of diffusion coefficients.
基金Projects(2019M650972,2017M621034)supported by China Postdoctoral Science Foundation。
文摘The effects of cations stress of magnesium ion and sodium ion on the low-grade nickel sulfide ore oxidative leaching in simulated sulfuric acid solutions were investigated.This study was performed in two courses,including the effect of the cations on the valuable metals leaching efficiencies of the nickel ore and its influences on the electrochemical oxidation behavior of the nickel ore.The leaching results present that parts of magnesium-containing gangues and ferrous sulfide are preferentially dissolved into lixivium,and the leaching efficiencies of Ni and Cu decreased much related to the leached concentrations of Mg^2+increased.The results of electrochemical measurements show that the oxidation leaching of the low-grade nickel sulfide ore is controlled by the intermediates oxidative diffusion.Mg^2+,as well as Na^+,affects the transformations of the Fe^3+/Fe^2+ couple and sulfur-containing species,and those cations are apt to be attracted by the anions and directionally adhere to the negative active site of the metal sulfide surface,causing an increase in the electrochemical activities,which facilitates the electron transfer between the ore and leaching mediums.By comparative study of the role of Mg^2+ and Na^+,it is found that Mg^2+ negatively affects the oxidative diffusion of the intermediates through promoting the generation of a compact film,which lowers the metals leached efficiencies,and the unfavorable effect of Na+tends to be the coupled effect of the leached Mg^2+ and Fe^3+.
文摘For the diffusion-controlled adsorption, the expression of dynamic surface adsorption P（t） was ob- tained by solving the diffusion equation. Two cases, i.e. the short and long time limits, were mainly discussed in this paper. From the measured dynamic surface tension of aqueous surfactant sodium dodecyl sulfate （SDS） solutions at 25 ℃, the adsorption kinetics of SDS at air/solution interface was studied. It was proved that for both of the short and long time limits, the adsorption process of SDS was controlled by diffusion.
基金Projects(51602352,51974373,51874358,51772333,61533020) supported by the National Natural Science Foundation of ChinaProject(2019JZZY020123) supported by the Major Scientific and Technological Innovation Projects of Shandong Province,China。
文摘Na-ion diffusion kinetics is a key factor that decided the charge/discharge rate of the electrode materials in Na-ion batteries.In this work,two extreme concentrations of NaMnO_(2) and Na_(2/3)Li_(1/6)Mn_(5/6)O_(2) are considered,namely,the vacancy migration of Na ions in the fully intercalated and the migration of Na ions in the fully de-intercalated.The Na-vacancy and Na^(+)distribution in NaMnO_(2) migrated along oxygen dumbbell hop(ODH)and tetrahedral site hop(TSH),and the migration energy barriers were 0.374 and 0.296 eV,respectively.In NaLi_(1/6)Mn_(5/6)O_(2),the inhomogeneity of Li doping leads to the narrowing of the interlayer spacing by 0.9%and the increase of the energy barrier by 53.8%.On the other hand,due to the alleviation of Jahn-Teller effect of neighboring Mn,the bonding strength of Mn-O was enhanced,so that the energy barrier of path 2-3 in Mn-L1 and Mn-L2 was the lowest,which was 0.234 and 0.424 eV,respectively.In Na_(1/6)Li_(1/6)Mn_(5/6)O_(2),the migration energy barriers of Na-L2 and Na-L3 are 1.233 and 0.779 eV,respectively,because Li+migrates from the transition(TM)layer to the alkali metal(AM)layer with Na^(+)migration,which requires additional energy.
基金supported by a Grant from the Research Grants Council of the Hong Kong Special Administrative Region,China(16213414)
文摘Density functional theory calculations and ab initio molecular dynamics simulations are performed to study the feasibility of using borophene, a newly synthesized two-dimensional sheet of boron, as an anode material for sodium-ion and sodium-oxygen batteries. The theo- retical capacity of borophene is found to be as high as 1,218 mAh g-1 （Nao.sB）. More importantly, it is demonstrated that the sodium diffusion energy barrier along the valley direction is as low as 0.0019 eV, which corresponds to a diffusivity of more than a thousand times higher than that of conventional anode materials such as Na2Ti307 and Na3Sb. Hence, the use of borophene will revolutionize the rate capability of sodium-based batteries. Moreover, it is predicted that, during the sodiation process, the average open-circuit voltage is 0.53 V, which can effectively sup- press the formation of dendrites while maximizing the energy density. The metallic feature and structural integrity of borophene can be well preserved at different sodium concentrations, demonstrating good electronic conductivity and stable cyclability.
