The reaction mechanism of photochemical reaction between Br2 (1Σ ) and OCS (1Σ ) is predicted by means of theoretical methods. The calculated results indicate that the direct addition of Br2 to the CS bond of OCS ...The reaction mechanism of photochemical reaction between Br2 (1Σ ) and OCS (1Σ ) is predicted by means of theoretical methods. The calculated results indicate that the direct addition of Br2 to the CS bond of OCS molecule is more favorable in energy than the direct addition of Br2 to the CO bond. Furthermore, the intermediate isomer syn-BrC(O)SBr is more stable thermodynamically and kinetically than anti-BrC(O)SBr. The original resultant anti-BrC(O)SBr formed in the most favorable reaction channel can easily isomerize into the final product syn-BrC(O)SBr with only 31.72 kJ/mol reaction barrier height. The suggested mechanism is in good agreement with previous experimental study.展开更多
In this paper, a numerical method for solving the optimal control （OC） problems is presented. The method is enlightened by the Chebyshev-Legendre （CL） method for solving the partial differential equations （PDEs）...In this paper, a numerical method for solving the optimal control （OC） problems is presented. The method is enlightened by the Chebyshev-Legendre （CL） method for solving the partial differential equations （PDEs）. The Legendre expansions are used to approximate both the control and the state functions. The constraints are discretized over the Chebyshev-Gauss-Lobatto （CGL） collocation points. A Legendre technique is used to approximate the integral involved in the performance index. The OC problem is changed into an equivalent nonlinear programming problem which is directly solved. The fast Legendre transform is employed to reduce the computation time. Several further illustrative examples demonstrate the efficiency of the proposed method.展开更多
基金supported by the National Namral Science Foundation of China(Nos.20301006,20271019)the Doctoral Foundation of Heilongjiang University(2002).
文摘The reaction mechanism of photochemical reaction between Br2 (1Σ ) and OCS (1Σ ) is predicted by means of theoretical methods. The calculated results indicate that the direct addition of Br2 to the CS bond of OCS molecule is more favorable in energy than the direct addition of Br2 to the CO bond. Furthermore, the intermediate isomer syn-BrC(O)SBr is more stable thermodynamically and kinetically than anti-BrC(O)SBr. The original resultant anti-BrC(O)SBr formed in the most favorable reaction channel can easily isomerize into the final product syn-BrC(O)SBr with only 31.72 kJ/mol reaction barrier height. The suggested mechanism is in good agreement with previous experimental study.
基金supported by the National Natural Science Foundation of China (Grant Nos.10471089,60874039)the Shanghai Leading Academic Discipline Project (Grant No.J50101)
文摘In this paper, a numerical method for solving the optimal control （OC） problems is presented. The method is enlightened by the Chebyshev-Legendre （CL） method for solving the partial differential equations （PDEs）. The Legendre expansions are used to approximate both the control and the state functions. The constraints are discretized over the Chebyshev-Gauss-Lobatto （CGL） collocation points. A Legendre technique is used to approximate the integral involved in the performance index. The OC problem is changed into an equivalent nonlinear programming problem which is directly solved. The fast Legendre transform is employed to reduce the computation time. Several further illustrative examples demonstrate the efficiency of the proposed method.
