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Ab Initio Molecular Dynamics Simulation Study on the Stereo Reactions between Atomic Oxygen Anion and Methane

机译：原子氧阴离子与甲烷之间立体反应的从头算分子动力学模拟研究

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Ion–molecule reaction between atomic oxygen anion (O⁻) and methane (CH4) has been systematically investigated employing the on-the-fly ab initio molecular dynamics simulations. Besides the major H-abstraction process as the exothermic reaction studied widely, an endothermic pathway to produce OCH3⁻ and H is also observed in this study. Three typical O⁻ attack modes with reference to the pyramid structure of CH4 fixed in space have been considered. It was found that the internal motions of the radical products are significantly dependent on the O⁻ attack modes. As for the reaction between O⁻ and the thermally vibrating CH4, the major pathway to produce OH⁻ and CH3 is preferred by the direct H-abstraction and the minor pathway to produce H and OCH3⁻ is the roaming reaction via the transient negative ion [HO-CH3]⁻.

机译：原子氧阴离子（O ^{-）与甲烷（CH4）之间的离子分子反应已通过动态的从头算分子动力学模拟得到了系统地研究。除了研究放热反应是主要的H吸收过程外，在该研究中还观察到了产生OCH3 ^{-和H的吸热途径。考虑到固定在空间中的CH4的金字塔结构，已经考虑了三种典型的O ^{-攻击方式。发现自由基产物的内部运动显着取决于O ^{-攻击模式。至于O ^{-与热振动CH4之间的反应，直接产生H的主要途径是产生OH ^{-和CH3的主要途径，而次要途径是产生H ^{-和CH3。 H和OCH3 ^{-是通过瞬态负离子[HO-CH3] ^{-进行的漫游反应。}}}}}}}}}

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期刊名称 Molecules
作者
Weihua Wang; Wenling Feng; Wenliang Wang; Ping Li;
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作者单位

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年(卷),期 2018(23),10
年度 2018
页码 2495
总页数 13
原文格式 PDF
正文语种
中图分类分子生物学;
关键词
ion–molecule reaction Ab initio molecular dynamics simulation roaming reaction stereodynamics;

机译：离子分子反应;从头算分子动力学模拟;漫游反应;立体动力学;

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专利

1. Real Space Ab Initio Molecular Dynamics Simulations for the Reactions of OH Radical/OH Anion with Formaldehyde [J] . Hideaki Takahashi, Takumi Hori, Tadafumi Wakabayashi, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第17期

机译：OH自由基/ OH阴离子与甲醛反应的真实空间从头算分子动力学模拟
2. One transition state leading to two product states: ab initio molecular dynamics simulations of the reaction of formaldehyde radical anion and methyl chloride [J] . Hiroshi Yamataka, Misako Aida, Michel Dupuis Chemical Physics Letters . 1999,第5a6期

机译：一个过渡态导致两个产物态：甲醛自由基阴离子与氯甲烷反应的从头算分子动力学模拟
3. Structural evolution and atomic diffusion behavior in the Ce_(70)Al_(10)Cu_(20) melt under compression: A theoretical study using ab-initio molecular dynamics simulations [J] . Li Dongdong, Chen Heng, Sun Xiaorui, Journal of Applied Physics . 2017,第13期

机译：Ce_（70）Al_（10）Cu_（20）熔体在压缩状态下的结构演化和原子扩散行为：使用从头算分子动力学模拟的理论研究
4. Ab initio molecular dynamics simulations on high-temperature reaction rates of reactions KO+CO==K+CO_2, KO+C==K+CO, and K_2O+CO_2==K_2CO_3 [C] . Dong Yanhua, Li Xiaojia International Conference on Advanced Material and Manufacturing Science . 2014

机译：AB Initio分子动力学模拟反应高温反应速率KO + CO == K + CO_2，KO + C == k + CO，K_2O + CO_2 == K_2CO_3
5. State-selective reaction dynamics of atomic oxygen with molecular hydrogen, methanethiol, and ethanethiol. [D] . Han, Jiande. 2000

机译：原子氧与分子氢，甲硫醇和乙硫醇的状态选择反应动力学。
6. Born-Oppenheimer ab initio QM/MM Molecular Dynamics Simulations of Enzyme Reactions [O] . Yanzi Zhou, Shenglong Wang, Yongle Li, -1

机译：Born-Oppenheimer从头算起QM / MM酶反应的分子动力学模拟
7. Ab Initio Molecular Dynamics Simulation Study on the Stereo Reactions between Atomic Oxygen Anion and Methane [O] . Weihua Wang, Wenling Feng, Wenliang Wang, 2018

机译：AB Initio分子动力学模拟原子氧阴离子和甲烷的立体反应

Ab Initio Molecular Dynamics Simulation Study on the Stereo Reactions between Atomic Oxygen Anion and Methane

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