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| 1 | Molecular dynamics simulation of water conduction within carbon nanotube显示文摘Water molecule transportation through a single-walled carbon nanotube under a charge influence on tube was simulated.As 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≤0.2e.As q increases further the permeation decreases sharply.When q=0.6e the permeation becomes negligible and the tube channel effectively closes. | ZHOU Yi DONG ShunLe | 2013 | Chinese Science Bulletin2013，58，1： | 3 |
| 2 | Guest-Host Interaction Study in Clathrate Hydrates Using Lattice Dynamics Simulation显示文摘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 cou- pling 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. | Maofeng Jing Shunle Dong | 2005 | Journal of Natural Gas Chemistry2005，14，4： | 0 |
| 3 | Interaction Study of Guest with Host in Clathrate Hydrate显示文摘高贵煤气的水合物结构的格子动态模拟我和 II 被执行了。势能被调查在水合物结构的稳定性上学习客人种类的影响。结果看那包括分子的直径什么时候在 3 之间吗?并且 4.2 ? 在水合物的稳定的 512 笼子的关键角色例如 Ar 和 Kr,变得有效。为 Xe 水合物 SI 和 SII,在格子的帮助下动态计算,模式归属直接被识别。我们在从与主人格子在 512 笼子联合 Xe 分子产生的大约 7 兆电子伏和 10 兆电子伏建议了指纹频率的反响的效果。 | Shunle Dong | 2007 | Journal of Natural Gas Chemistry2007，16，4： | 0 |
| 4 | Lattice dynamical simulation of methane hydrate显示文摘INS (Inelastic Neutron Scattering) spectrum of methane hydrate was measured on MARI (a direct-geometry chopper spectrometer) at Rutherford 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 (BF, 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. | Lin Wang, Shunle Dong Physics Department, College of Information Science and Engineering, Ocean University of China, Qingdao 266100, Shandong, China | 2010 | Journal of Natural Gas Chemistry2010，19，1： | 0 |
| 5 | Neutron Scattering and Computer Simulation Studies of Ice Dynamics显示文摘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. | DONG Shunle *, YU Xinsheng College of Information Science and Engineering, Ocean University of Qingdao, Qingdao 266003, P.R.China | 2002 | Journal of Ocean University of Qingdao2002，1，2： | 0 |
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