To figure out the influence of isotope effect on product polarizations of the N（2D）＋D2 reactive system and its isotope variants, quasi-classical trajectory（QCT） calculation was performed on Ho＇s potential energy...To figure out the influence of isotope effect on product polarizations of the N（2D）＋D2 reactive system and its isotope variants, quasi-classical trajectory（QCT） calculation was performed on Ho＇s potential energy surface（PES） of 2A″ state. Product polarizations such as product distributions of P（θr）, P（φr） and P（θr,φr）, as well as the generalized polarization-dependent differential cross sections（PDDCSs） were discussed and compared in detail among the four product channels of the title reactions. Both the intermolecular and intramolecular isotope effects were proved to be influential on product polarizations.展开更多
Based on the method of symplectic geometry and variational calculation,the method for some PDEs to be ordered and analytically represented by Hamiltonian canonical system is discussed.Meanwhile some related necessar...Based on the method of symplectic geometry and variational calculation,the method for some PDEs to be ordered and analytically represented by Hamiltonian canonical system is discussed.Meanwhile some related necessary and sufficient conditions are obtained展开更多
We propose and test a new method of estimating the model parameters of the phenomenological BetheWeizsacker mass formula.Based on the Monte Carlo sampling of a large dataset,we obtain,for the first time,a Cauchy-type ...We propose and test a new method of estimating the model parameters of the phenomenological BetheWeizsacker mass formula.Based on the Monte Carlo sampling of a large dataset,we obtain,for the first time,a Cauchy-type parameter distribution formed by the exact solutions of linear equation systems.Using the maximum likelihood estimation,the location and scale parameters are evaluated.The estimated results are compared with those obtained by solving overdetermined systems,e.g.,the solutions of the traditional least-squares method.Parameter correlations and uncertainty propagation are briefly discussed.As expected,it is also found that improvements in theoretical modeling(e.g.,considering microscopic corrections)decrease the parameter and propagation uncertainties.展开更多
Recent experiments indicate that metal intercalation is a very effective method to manipulate the graphene-adatom interaction and control metal nanostructure formation on graphene. A key question is mass transport, i....Recent experiments indicate that metal intercalation is a very effective method to manipulate the graphene-adatom interaction and control metal nanostructure formation on graphene. A key question is mass transport, i.e., how atoms deposited uniformly on graphene populate different areas depending on the local intercalation. Using first-principles calculations, we show that partially intercalated graphene, with a mixture of intercalated and pristine areas, can induce an alternating electric field because of the spatial variations in electron doping, and thus, an oscillatory electrostatic potential. This alternating field can change normal stochastic adatom diffusion to biased diffusion, leading to selective mass transport and consequent nucleation, on either the intercalated or pristine areas, depending on the charge state of the adatoms.展开更多
基金Supported by the National Natural Science Foundation of China(No.10874096)
文摘To figure out the influence of isotope effect on product polarizations of the N（2D）＋D2 reactive system and its isotope variants, quasi-classical trajectory（QCT） calculation was performed on Ho＇s potential energy surface（PES） of 2A″ state. Product polarizations such as product distributions of P（θr）, P（φr） and P（θr,φr）, as well as the generalized polarization-dependent differential cross sections（PDDCSs） were discussed and compared in detail among the four product channels of the title reactions. Both the intermolecular and intramolecular isotope effects were proved to be influential on product polarizations.
基金Supported in part by the National Natural Science Foundation of China (1 0 0 71 0 2 1 ) the Foundationfor University Key Teacher by MEC and Shanghai Priority Academic Discipline Foundation
文摘Based on the method of symplectic geometry and variational calculation,the method for some PDEs to be ordered and analytically represented by Hamiltonian canonical system is discussed.Meanwhile some related necessary and sufficient conditions are obtained
基金Supported by the National Natural Science Foundation of China(11975209,U2032211,12075287)the Physics Research and Development Program of Zhengzhou University(32410017)+1 种基金the Project of Youth Backbone Teachers of Colleges and Universities of Henan Province(2017GGJS008)the Polish National Science Centre(2016/21/B/ST2/01227)。
文摘We propose and test a new method of estimating the model parameters of the phenomenological BetheWeizsacker mass formula.Based on the Monte Carlo sampling of a large dataset,we obtain,for the first time,a Cauchy-type parameter distribution formed by the exact solutions of linear equation systems.Using the maximum likelihood estimation,the location and scale parameters are evaluated.The estimated results are compared with those obtained by solving overdetermined systems,e.g.,the solutions of the traditional least-squares method.Parameter correlations and uncertainty propagation are briefly discussed.As expected,it is also found that improvements in theoretical modeling(e.g.,considering microscopic corrections)decrease the parameter and propagation uncertainties.
基金Acknowledgements We thank Dr. Jim Evans for many useful discussions. Work at Ames Laboratory was supported by the U.S. Department of Energy, Basic Energy Sciences, Division of Materials Science and Engineering, including a grant of computer time at the National Energy Research Scientific Computing Centre （NERSC） in Berkeley, CA under Contract No. DE-AC02-07CH11358. X. J. L. also acknowledges the support by the National Natural Science Foundation of China （No. 11574044） and Science and Technology Department of Jilin Province （No. 20150520088JH）. H. Q. L. acknowledges support from National Natural Science Foundation of China （No. U1530401） and computational resource from the Beijing Computational Science Research Center.
文摘Recent experiments indicate that metal intercalation is a very effective method to manipulate the graphene-adatom interaction and control metal nanostructure formation on graphene. A key question is mass transport, i.e., how atoms deposited uniformly on graphene populate different areas depending on the local intercalation. Using first-principles calculations, we show that partially intercalated graphene, with a mixture of intercalated and pristine areas, can induce an alternating electric field because of the spatial variations in electron doping, and thus, an oscillatory electrostatic potential. This alternating field can change normal stochastic adatom diffusion to biased diffusion, leading to selective mass transport and consequent nucleation, on either the intercalated or pristine areas, depending on the charge state of the adatoms.
