Efficient numerical solver for the SchrSdinger equation is very important in physics and chemistry. The finite element discrete variable representation （FE-DVR） was first proposed by Rescigno and Mc-Curdy [Phys. Rev...Efficient numerical solver for the SchrSdinger equation is very important in physics and chemistry. The finite element discrete variable representation （FE-DVR） was first proposed by Rescigno and Mc-Curdy [Phys. Rev. A 62, 032706 （2000）] for solving quantum-mechanical scattering problems. In this work, an FE-DVR method in a mapped coordinate was proposed to improve the efficiency of the original FE-DVR method. For numerical demonstration, the proposed approach is applied for solving the electronic eigenfunctions and eigenvalues of the hydrogen atom and vibrational states of the electronic state 3E＋ of the Cs2 molecule which has long-range interaction potential. The numerical results indicate that the numerical efficiency of the original FE-DVR has been improved much using our proposed mapped coordinate scheme.展开更多
A family of coupled map lattice （CML） models has been developed to simulate the evolutional mechanism of interactions of convection, diffusion, and dispersion in both weakly and strongly coupled cases. Not only cohe...A family of coupled map lattice （CML） models has been developed to simulate the evolutional mechanism of interactions of convection, diffusion, and dispersion in both weakly and strongly coupled cases. Not only coherent and turbulent properties as well as their relations, but also the transitional states between convection dominating, diffusion dominating and dispersion dominating are analyzed to demonstrate the essential characteristics of any state. Numerical results show that the models are capable of simulating both layered coupling and stochastic mechanism, and lead us to understand whether or not turbulence coherent structure is formed by modulation of wave packet. The duality of wave and particle characters of turbulence is illustrated in the numerical simulation; a sketch picture is given to explain the questions associated with the turbulent inverse cascade, which is the result of the mutual interactions among the physical factors of nonlinearity, dissipation and dispersion.展开更多
A modified mapping method is used to obtain variable separation solution with two arbitrary functions of the(2+1)-dimensional Broer-Kaup-Kupershmidt equation.Based on the variable separation solution and by selecting ...A modified mapping method is used to obtain variable separation solution with two arbitrary functions of the(2+1)-dimensional Broer-Kaup-Kupershmidt equation.Based on the variable separation solution and by selecting appropriate functions,we discuss the completely elastic head-on collision between two dromion-lattices,non-completely elastic "chase and collision" between two multi-dromion-pairs and completely non-elastic interaction phenomenon between anti-dromion and dromion-pair.展开更多
Dipeptides are stereo-specifically involved in several biological functions that are challenging to separate enantiomerically. Elution order of enantiomers is an important issue in chiral chromatography. Amylose tris-...Dipeptides are stereo-specifically involved in several biological functions that are challenging to separate enantiomerically. Elution order of enantiomers is an important issue in chiral chromatography. Amylose tris-(3,5-dimethylphenylcarbamate) chiral stationary phase(CSP) is the best and most-widely-used CSP in chiral separations, but experimental data of enantiomeric separation of dipeptides on this CSP is lacking. Simulation studies were conducted to determine the order of elution and the chiral recognition mechanism of didpetides on this CSP. Results indicated that the docking energy of SR-enantiomers were higher than SS-antipodes. The range of docking energies for SR-enantiomers was -7.44 to -5.92 kcal/mol with CSP, but -7.15 to -5.87 kcal/mol for SS-stereoisomers. Therefore it is predicted that SS-enantiomer will elute first, followed by SR-antipode. Furthermore, hydrogen bondings, van der Waal's interactions and electrostatic interactions were observed among SR- and SSenantiomers and chiral grooves of CSP. The number of hydrogen bonds was one in each enantiomer binding except S-Ala-R-Tyr, which contained two hydrogen bonds. No hydrogen bond was found in S-Ala-R-Trp, S-Leu-S-Trp, and S-Leu-S-Tyr dipeptides bindings. The chiral recognition mechanisms dictate different strengths of stereoselective bindings of the enantiomers on CSP.展开更多
文摘Efficient numerical solver for the SchrSdinger equation is very important in physics and chemistry. The finite element discrete variable representation （FE-DVR） was first proposed by Rescigno and Mc-Curdy [Phys. Rev. A 62, 032706 （2000）] for solving quantum-mechanical scattering problems. In this work, an FE-DVR method in a mapped coordinate was proposed to improve the efficiency of the original FE-DVR method. For numerical demonstration, the proposed approach is applied for solving the electronic eigenfunctions and eigenvalues of the hydrogen atom and vibrational states of the electronic state 3E＋ of the Cs2 molecule which has long-range interaction potential. The numerical results indicate that the numerical efficiency of the original FE-DVR has been improved much using our proposed mapped coordinate scheme.
基金supported by National Natural Science Foundation of China under Grant No.40535025
文摘A family of coupled map lattice （CML） models has been developed to simulate the evolutional mechanism of interactions of convection, diffusion, and dispersion in both weakly and strongly coupled cases. Not only coherent and turbulent properties as well as their relations, but also the transitional states between convection dominating, diffusion dominating and dispersion dominating are analyzed to demonstrate the essential characteristics of any state. Numerical results show that the models are capable of simulating both layered coupling and stochastic mechanism, and lead us to understand whether or not turbulence coherent structure is formed by modulation of wave packet. The duality of wave and particle characters of turbulence is illustrated in the numerical simulation; a sketch picture is given to explain the questions associated with the turbulent inverse cascade, which is the result of the mutual interactions among the physical factors of nonlinearity, dissipation and dispersion.
基金Supported by the National Natural Science Foundation of China under Grant No. 11005092the Program for Innovative Research Team of Young Teachers under Grant No. 2009RC01Undergraduate Innovative Base of Zhejiang Agriculture and Forestry University,the Zhejiang Province Undergraduate Scientific and Technological Innovation Project under Grant No. 2012R412018
文摘A modified mapping method is used to obtain variable separation solution with two arbitrary functions of the(2+1)-dimensional Broer-Kaup-Kupershmidt equation.Based on the variable separation solution and by selecting appropriate functions,we discuss the completely elastic head-on collision between two dromion-lattices,non-completely elastic "chase and collision" between two multi-dromion-pairs and completely non-elastic interaction phenomenon between anti-dromion and dromion-pair.
基金the Department of Science and Technology, New Delhi, India (DST/INT/RFBR/P-147)the Russian Foundation of Basic Research, Russia (RFBR 13-03-92692) for financial assistance
文摘Dipeptides are stereo-specifically involved in several biological functions that are challenging to separate enantiomerically. Elution order of enantiomers is an important issue in chiral chromatography. Amylose tris-(3,5-dimethylphenylcarbamate) chiral stationary phase(CSP) is the best and most-widely-used CSP in chiral separations, but experimental data of enantiomeric separation of dipeptides on this CSP is lacking. Simulation studies were conducted to determine the order of elution and the chiral recognition mechanism of didpetides on this CSP. Results indicated that the docking energy of SR-enantiomers were higher than SS-antipodes. The range of docking energies for SR-enantiomers was -7.44 to -5.92 kcal/mol with CSP, but -7.15 to -5.87 kcal/mol for SS-stereoisomers. Therefore it is predicted that SS-enantiomer will elute first, followed by SR-antipode. Furthermore, hydrogen bondings, van der Waal's interactions and electrostatic interactions were observed among SR- and SSenantiomers and chiral grooves of CSP. The number of hydrogen bonds was one in each enantiomer binding except S-Ala-R-Tyr, which contained two hydrogen bonds. No hydrogen bond was found in S-Ala-R-Trp, S-Leu-S-Trp, and S-Leu-S-Tyr dipeptides bindings. The chiral recognition mechanisms dictate different strengths of stereoselective bindings of the enantiomers on CSP.
