Manipulating the Flipping of Water Dipoles in Carbon Nanotubes

Flipping of water dipoles in carbon nanotubes is of great importance in many physical and biological applications,such as signal amplification,molecular switches and nano-gates.Ahead of these applications,understanding and inhibiting the non-negligible thermal noise is essential.Here,we use molecular dynamics simulations to show that the flipping frequency of water dipoles increases with the rising temperature,and the thermal noise can be suppressed by imposed charges and external uniform electric fields.Furthermore,the water dipoles flip periodically between two equiprobable and stable states under alternating electric fields.These two stable states may be adopted to store 0 and 1 bits for memory storage or molecular computing.     

Molecular dynamics simulations of the effects of sodium dodecyl sulfate on lipid bilayer

Molecular dynamics simulations have been performed on the fully hydrated lipid bilayer with different concentrations of sodium dodecyl sulfate(SDS). SDS can readily penetrate into the membrane. The insertion of SDS causes a decrease in the bilayer area and increases in the bilayer thickness and lipid tail order, when the fraction of SDS is less than 28%.Through calculating the binding energy, we confirm that the presence of SDS strengthens the interactions among the DPPC lipids, while SDS molecules act as intermedia. Both the strong hydrophilic interactions between sulfate and phosphocholine groups and the hydrophobic interactions between SDS and DPPC hydrocarbon chains contribute to the tight packing and ordered alignment of the lipids. These results are in good agreement with the experimental observations and provide atomic level information that complements the experiments.     

不同尺度的蛋白质在纯石墨烯及氧化石墨烯表面的吸附比较

Using all-atom molecular dynamics (MD) simulations, we have investigated the adsorption stability and conformation change of different proteins on the surface of pristine graphene (PG) and graphene oxide (GO). We find that: (i) with the cooperation of the electrostatic interactions between proteins and oxygen-containing groups, GO shows better adsorption stability than PG; (ii) the peptide loses its secondary structure on both PG and GO surface, and the a-helix structure of the protein fragment is partially broken on PG surface, but is well preserved on GO surface, while the secondary structure of globular protein has no distinct change on both PG and GO surface. In general, GO presents better biocompatibility than PG. Our results are of significant importance to understand the interactions between proteins and PG/GO and the applications of PG/GO in biotechnology and biomedicine.     

双酚A在氧化石墨烯表面吸附的分子动力学模拟

双酚A(bisphenol A,BPA)是一种内分泌干扰物,会对机体多方面产生不良影响,包括生殖系统、神经系统、胚胎发育等.因此,在水环境中如何检测和去除BPA显得尤为重要.实验研究表明,氧化石墨烯(graphene oxide,GO)对BPA具有优异的吸附去除性能,但在分子层面的吸附机制尚不清楚.分子动力学模拟,能提供BPA在GO表面的动态吸附过程以及吸附构象等详细信息,可以弥补实验的不足.本文利用GROMACS分子动力学模拟软件,系统模拟了BPA在含GO的水溶液中的吸附过程,并计算了吸附自由能.结果显示:所有的BPA均被吸附在GO两侧,通过分析BPA的吸附构象以及与GO的相互作用,发现π-π疏水作用对吸附起主导作用,且显示出很好的稳定性,而静电和氢键作用增加了GO的吸附能力.通过自由能计算,BPA在GO表面的结合能达30 k J/mol,远大于水分子的5 k J/mol.这些结果进一步证实GO对BPA具有很强的吸附能力以及GO作为吸附剂在水溶液中去除BPA的可行性.     

Exact periodic solution in coupled nonlinear Schodinger equations

The coupled nonlinear Schodinger equations （CNLSEs） of two symmetrical optical fibres are nonintegrable, however the transformed CNLSEs have integrability. Integrability of the transformed CNLSEs is proved by the Hamilton dynamics theory and Galilei transform. Making use of a transform for CNLSEs and using the ansatz with Jacobi elliptic function form, this paper obtains the exact optical pulse solutions.     

周期色散管理波分复用系统中交叉相位调制边带不稳定性理论分析

色散管理是在波分复用系统中, 周期地使用色散符号相反的光纤，使总的路径平均色散系数接近于零，系统中的色散就得到了补偿的一种技术.研究了波分复用集总放大色散管理系统中交叉相位调制的不稳定性，解析和数值研究表明，当路经平均色散系数表现为反常色散时，存在多阶边带；当路经平均色散系数表现为正常色散时，解析研究表明只存在最低阶边带，数值模拟显示噪声谱中最低阶边带噪声谱功率最强，解析和数值研究得到的结论一致. 关键词： 色散管理 波分复用 边带不稳定性