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Molecular dynamics simulation of water conduction within carbon nanotube

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Chinese Science Bulletin 2013年第1期58卷 59-62页

作者： ZHOU Yi dong shunle Department of Physics Ocean University of China

Water molecule transportation through a single-walled carbon nanotube under a charge influence on tube was *** the charge located at middle tube increases from 0.0e to 0.7e,water molecular orientations develop from a consistent orientation(0≤q≤0.4e) to bipolar orientations(L defect,when q≥0.5e).Water molecule permeation through the channel is almost the same as in charge-free nanotube when q≤*** q increases further the permeation decreases *** q=0.6e the permeation becomes negligible and the tube channel effectively closes.

关键词：单壁碳纳米管分子动力学模拟水分子传导管内双极性渗透电荷

Guest-Host Interaction Study in Clathrate Hydrates Using Lattice Dynamics Simulation

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Journal of Natural Gas Chemistry 2005年第4期14卷 238-242页

作者： Maofeng Jing shunle dong Physics Department College of Information Science and Engineering Ocean University of China Qingdao 266071 China

Lattice dynamics simulation of several gas hydrates （helium, argon, and methane） with different occupancy rates has been performed using TIP3P potential model. Results show that the coupling between the guest and host is not simple as depicted by the conventional viewpoints. For clathrate hydrate enclosing small guest, the small cages are dominantly responsible for the thermodynamic stability of clathrate hydrates. And the spectrum of methane hydrate is studied compared with argon hydrate, then as a result, shrink effect from positive hydrogen shell is proposed.

关键词： hydrate helium argon methane lattice dynamics simulation

Lattice dynamical simulation of methane hydrate

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Journal of Natural Gas Chemistry 2010年第1期19卷 43-46页

作者： Lin Wang, shunle dong Physics Department, College of Information Science and Engineering, Ocean University of China, Qingdao 266100, Shandong, China [a] Physics Department College of Information Science and Engineering Ocean University of China Qingdao 266100 Shandong China

INS （Inelastic Neutron Scattering） spectrum of methane hydrate was measured on MARI （a direct-geometry chopper spectrometer） at Ruther-ford Appleton Laboratory, UK. Compared with ice Ih, it is found that the whole spectrum of methane hydrate moves toward high-energy by about 1.5 meV. Using lattice dynamical （LD） technique, computer simulations of methane hydrate were carried out. In the simulations, four potential models （BE TIP3P, TIP4P, MCY） were employed to calculate the phonon density of states （PDOS）. Comparing the calculated PDOS spectrum with the experimental spectrum, it is found that BF, TIP4P, and TIP3P potential lattices give out well-separated translational and librational bands while MCY potential lattice is unstable to do so and this model is not suitable to describe hydrate system.

关键词： methane hydrate inelastic neutron scattering lattice dynamical simulation

Neutron Scattering and Computer Simulation Studies of Ice Dynamics

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Journal of Ocean University of Qingdao 2002年第2期1卷 183-194页

作者： dong shunle YU Xinsheng College of Information Science and Engineering Ocean University of QingdaoQingdao 266003P.R.China

In this article we describe a range of simulations (lattice dynamics and molecular dynamics) of the inelastic incoherent neutron scattering spectra of ices (normal ice, ice Ⅱ and ice Ⅷ). These simulations use a variety of different intermolecular potentials from simple classic pair-wise (rigid and non-rigid molecule) potentials to sophisticated polarisable potentials. It was found that MCY makes stretching and bending interactions too weak while others do them well. We demonstrate that in order to reproduce the measured neutron spectrum, greater anisotropy (or orientational variation) is required than these potentials presently provide.

关键词： lattice dynamics molecular dynamics neutron scattering

I+H_2→IH+H反应动力学的统计方法计算

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Chinese Journal of Chemical Physics 1989年第6期2卷 433-439页

作者：董顺乐丁世良邓从豪山东大学物理系山东大学量子化学研究室

利用过渡态理论和键级守恒假设计算了化学反应1+H_2→IH+H的活化能、指前因子和反应速率常数,所得结果与实验值相符。

关键词： I H2 反应活化能指前因子

金属Sc修饰C_(70)富勒烯储氢性能的第一性原理研究

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周口师范学院学报 2015年第2期32卷 42-45页

作者：武雯雯董顺乐中国海洋大学物理系青岛266100

采用第一性原理方法研究了掺杂过渡金属Scandium(Sc)原子对C70富勒烯储氢性能的影响.通过吸附能等参数比较了金属Sc原子在C70富勒烯的五元环和六元环上的吸附强度,进而分析了C70富勒烯吸附金属Sc原子后的储氢性能.研究结果表明,当五元... 详细信息

采用第一性原理方法研究了掺杂过渡金属Scandium(Sc)原子对C70富勒烯储氢性能的影响.通过吸附能等参数比较了金属Sc原子在C70富勒烯的五元环和六元环上的吸附强度,进而分析了C70富勒烯吸附金属Sc原子后的储氢性能.研究结果表明,当五元环全部吸附上12个Sc原子后,每个金属Sc原子最大可吸附四个氢分子,系统的储氢率可达6.50%.本文为未来研究高储氢材料提供了一个可探索的方向.

关键词：第一性原理 C70富勒烯掺杂储氢吸附能

Co掺杂TiO_2纳米管吸附CO的密度泛函研究

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周口师范学院学报 2014年第5期31卷 48-52页

作者：刘云婷董顺乐中国海洋大学物理系青岛266100

采用密度泛函理论(DFT)研究了Co原子在(0,3)和(6,0)这两种TiO2纳米管上掺杂的稳定结构及CO在掺杂Co原子的TiO2纳米管上的吸附情况.从吸附结构、电子特性以及投影态密度(PDOS)等方面分析发现,由于Co原子掺杂而在导带底和价带顶产生的杂... 详细信息

采用密度泛函理论(DFT)研究了Co原子在(0,3)和(6,0)这两种TiO2纳米管上掺杂的稳定结构及CO在掺杂Co原子的TiO2纳米管上的吸附情况.从吸附结构、电子特性以及投影态密度(PDOS)等方面分析发现,由于Co原子掺杂而在导带底和价带顶产生的杂质态使纳米管的带隙明显减小.CO分子通过它的C端与Co原子结合,进而吸附在掺杂后的TiO2纳米管上.此外,通过分析Mulliken原子电荷发现,Co的掺杂能够促进CO分子和纳米管之间的电子转移,从而增强了纳米管对CO的响应和吸附能力.

关键词： TiO2 纳米管 CO吸附密度泛函理论投影态密度

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氧注入制成SOI材料的研究

山东大学学报（理学版） 1989年第4期32卷 51-55页

作者：董顺乐丛培杰刘家瑞马瑞芬山东大学物理系中国科学院物理研究所济南半导体元件实验所

采用加热靶和少量氮离子注入制成了 SOI 材料,在1180℃、氮气保护下进行了2小时的退火。离子沟道背散射测量和电子通道花样观测结果表明:加热靶和少量氮离子注入能有效地改善顶部硅层的单晶质量.

关键词：离子注入 SOI 沟道