A quantum reactive dynamics, six-degrees-of-freedom, time-dependent wavepacket propagation method is applied to study the Cl + CH(4) → HCl + CH(3) reaction on the newly published potential energy surface by Czakó and Bowman [Science, 2011, 334, 343; J. Chem. Phys., 2012, 136, 044307]. We confirm not only the experimental speculation of the reactive resonance by observing a prominent resonance peak on the ground state reaction probability, but also the experimental and quasi-classical trajectory finding that at lower total scattering energy the translational energy drives the reactivity more than the vibrational energy for this late barrier reaction. The vibrational motions of CH(4) enhance the reactivity, and the C-H stretching motion has the biggest impact on the reactivity. The vibrational energy overall plays a more efficient role in the reactivity than the translational energy except at the lower scattering energy. The energy-shift approximation is employed to obtain an approximate full-dimensional cumulative reaction probability based on the six dimensional calculation. The calculated thermal rate coefficients agree very well with experimental measurements after using experimental vibrational frequencies and zero point energy to correct the reactant vibrational partition function and to convert the energy for the full dimensional cumulative reaction probability.

A quantum reactive dynamics, six-degrees-of-freedom, time-dependent wave packet method is employed to study vibrational enhancement and energy requirement on reactivity of the O((3)P) + CD4/CHD3 → OD/OH + CD3 reactions. The calculations show, for O + CD4, that all the vibrational excitations of CD4 enhance reactivity, which agrees with quasi-classical trajectory results. However, this finding contradicts the experimental observation where the bending excitation suppresses reactivity. The present study also reveals that translational energy, in general, is more effective to enhance reactivity than vibrational energy; however, at higher collision energy, vibrational energy is slightly more effective than translational energy. For O + CHD3, the stretching and bending excitations of CHD3 enhance the reaction, whereas the umbrella motion hinders reactivity. The calculated excitation functions agree well with experiments.

The present quantum dynamics study of the OH + CH3 shows that, for this "central" (slightly early) barrier reaction, it is the vibrational energy of the reactant OH that is more effective in promoting the reactivity than the translational energy; while previous studies show that, for its forward reaction O + CH4 also with a "central" (slightly late) barrier, it is the translational energy that is more effective in surmounting the energy barrier than the vibrational energy. Since both barriers deviate only slightly from the center of the potential energy surface, these findings indicate that for these two reactions with more-or-less central barriers, a small change of the barrier location can greatly affect which energy form determines the reaction reactivity. This study also shows that both the rotational excitation states of OH and CH3 hinder the reactivity.

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In micro grid, the distributed generations have a large proportion and the energy storage system is the fundamental structure of the micro grid. Wind and photovoltaic power generation contain intermittent and uncertain characteristics. Energy storage system in micro grid can smooth the volatility of distributed power and supply power to important loads in case of the insufficiency of distributed power generation. In this paper, a location and capacity planning method of energy storage system is proposed. The energy storage installation points are the key points of the system, which are identified based on the electrical distance. Further, the capacity is optimized and solved on these basics. Finally, the effectiveness of the proposed method is verified through case studies.