The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this wo...The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this work.The following properties were determined:density,self-diffusion coefficient,excess molar volume,and radial distribution function.The results show that with an increase in the mole fraction of[HPy][BF_(4)],the self-diffusion coefficient decreases.Additionally,the excess molar volume initially decreases,reaches a minimum,and then increases.The rules of radial distribution functions(RDFs)of characteristic atoms are different.With increasing the mole fraction of[HPy][BF_(4)],the first peak of the RDFs of HA1-F decreases,while that of CT6-CT6 rises at first and then decreases.This indicates that the solvent molecules affect the polar and non-polar regions of[HPy][BF_(4)]differently.展开更多
Taking advantage of the extremely small size of the gold nanodisk electrode,the single hydrogen nanobubble generated on the surface of the nanoelectrode was studied to evaluate its hydrogen evolution performance.It wa...Taking advantage of the extremely small size of the gold nanodisk electrode,the single hydrogen nanobubble generated on the surface of the nanoelectrode was studied to evaluate its hydrogen evolution performance.It was found that compared with the bare gold nanodisk electrode,the bubble formation potential of the gold nanodisk electrode modified with tungsten disulfide quantum dots(WS_(2)QDs)on the surface was more positive,indicating that its hydrogen evolution activity was higher.Microdynamic model analysis shows that the average standard rate constant of the rate-determining step of the hydrogen evolution reaction of gold nanoelectrodes modified with WS_(2)QDs is approximately 12 times larger than that of gold nanoelectrodes.This work based on the formation of nanobubbles provides new ideas for the design and performance evaluation of hydrogen evolution reaction catalysts.展开更多
The present paper deals with the problem of nonparametric kernel density estimation of the trend function for stochastic processes driven by fractional Brownian motion of the second kind.The consistency,the rate of co...The present paper deals with the problem of nonparametric kernel density estimation of the trend function for stochastic processes driven by fractional Brownian motion of the second kind.The consistency,the rate of convergence,and the asymptotic normality of the kernel-type estimator are discussed.Besides,we prove that the rate of convergence of the kernel-type estimator depends on the smoothness of the trend of the nonperturbed system.展开更多
文摘The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this work.The following properties were determined:density,self-diffusion coefficient,excess molar volume,and radial distribution function.The results show that with an increase in the mole fraction of[HPy][BF_(4)],the self-diffusion coefficient decreases.Additionally,the excess molar volume initially decreases,reaches a minimum,and then increases.The rules of radial distribution functions(RDFs)of characteristic atoms are different.With increasing the mole fraction of[HPy][BF_(4)],the first peak of the RDFs of HA1-F decreases,while that of CT6-CT6 rises at first and then decreases.This indicates that the solvent molecules affect the polar and non-polar regions of[HPy][BF_(4)]differently.
基金financial support from the National Natural Science Foundation of China(No.21775003)Anhui Provincial Natural Science Foundation(No.2308085MB56)the Key Project of Anhui Provincial Department of Education Scientific Research Project(No.2023AH040032).
文摘Taking advantage of the extremely small size of the gold nanodisk electrode,the single hydrogen nanobubble generated on the surface of the nanoelectrode was studied to evaluate its hydrogen evolution performance.It was found that compared with the bare gold nanodisk electrode,the bubble formation potential of the gold nanodisk electrode modified with tungsten disulfide quantum dots(WS_(2)QDs)on the surface was more positive,indicating that its hydrogen evolution activity was higher.Microdynamic model analysis shows that the average standard rate constant of the rate-determining step of the hydrogen evolution reaction of gold nanoelectrodes modified with WS_(2)QDs is approximately 12 times larger than that of gold nanoelectrodes.This work based on the formation of nanobubbles provides new ideas for the design and performance evaluation of hydrogen evolution reaction catalysts.
基金Supported by the National Natural Science Foundation of China(12101004)the Natural Science Research Project of Anhui Educational Committee(2023AH030021)the Research Startup Foundation for Introducing Talent of Anhui Polytechnic University(2020YQQ064)。
文摘The present paper deals with the problem of nonparametric kernel density estimation of the trend function for stochastic processes driven by fractional Brownian motion of the second kind.The consistency,the rate of convergence,and the asymptotic normality of the kernel-type estimator are discussed.Besides,we prove that the rate of convergence of the kernel-type estimator depends on the smoothness of the trend of the nonperturbed system.
