分子动力学模拟纳米尺寸限制体系下氩溶液中I2的振动能量弛豫

利用平衡态分子动力学方法(EMD)模拟了纳米尺寸限制球壳内I2在Ar溶液中的振动能量转移.计算并讨论了I2振动能量弛豫时间T1随球壳半径、溶剂密度的变化规律.通过分子间相互作用分析,在原子、分子水平上,揭示了随着球壳半径的减小,T1呈逐渐增大趋势的原因.结果表明,球壳的几何限制效应和表面作用对受限溶液密度分布的影响较大,从而导致溶质振动弛豫的显著变化.此外,非限制体系模拟显示,非平衡态分子动力学(NEMD)方法可以得到与平衡态分子动力学方法较一致的振动能量弛豫时间T1.

水中受拉伸负载下单壁纳米碳管机械性质的分子动力学研究(英文)

利用分子动力学方法研究了(5,5)扶手椅型和(10,10)锯齿型纳米碳管在水中受拉伸负载下的机械性质.通过计算纳米碳管中氧和氢原子的局部密度分布研究了限制效应.结果表明,碳管在水中的杨式系数与在真空下相同,而碳管在水中的拉伸应力小于在真空中的.

多孔硅/多孔氧化铝与PVK复合光致发光特性

用旋徐法实现了多孔硅、多孔氧化铝与聚乙烯咔唑(PVK)的复合,研究了多孔硅/PVK、多孔氧化铝/PVK复合体系的光致发光性能。PL谱的测试发现,多孔硅/PVK复合体系的PL谱同时具有多孔硅和PVK的发射峰。此外,在485 um的位置出现了一个新峰,讨论了这个峰的来源。而多孔氧化铝与PVK复合后,没有产生新的峰。但多孔氧化铝与PVK复合后,由于多孔氧化铝纳米孔的纳米限制效应使PVK的发光峰出现大幅度蓝移。从多孔硅与多孔氧化铝发光机制的不同出发,讨论了多孔硅、多孔氧化铝与PVK复合后产生不同结果的原因。

Fabrication of silver nanoparticles decorated anodic aluminum oxide as the SERS substrate for the detection of pesticide thiram

An efficient surface-enhanced Raman scattering(SERS) substrate is developed based on silver nanoparticles decorated anodic aluminum oxide(Ag/AAO).The AAO templates were fabricated using a two-step anodization approach,and silver nanoparticles(Ag NPs) were obtained by thermal decomposition of Ag nitrate in AAO.The structure of Ag/AAO hybrid substrate is characterized by scanning electron microscopy(SEM).The results show that the as-prepared SERS substrates consist of high-density Ag NPs with sizes of tens of nanometers.The Ag NPs are adsorbed on the surface of AAO template in the form of network structure which is called "hot spot".The SERS enhancement ability of the nanostructure is verified using thiram as probing molecules.The limit of detection is as low as 1×10-9 mol/L.The results indicate that the as-prepared substrate possesses excellent SERS sensitivity,high stability and uniformity enhancement.

Sensitive detection of DNA methyltransferase activity based on supercharged fluorescent protein and template-free DNA polymerization

DNA methylation, catalyzed by DNA methyltransferases(MTases), is a key component of genetic regulation, and DNA MTases have been regarded as potential targets in anticancer therapy. Herein, based on our previously developed DNA-mediated supercharged green fluorescent protein(Sc GFP)/graphene oxide(GO) interaction, coupled with methylation-initiated template-free DNA polymerization, we propose a novel fluorescence assay strategy for sensitive detection of DNA MTase activity. A hairpin DNA with a methylation-sensitive site and an amino-modified 3′-terminal(DNA-1) was designed and worked as a starting molecule. In the presence of DNA MTase, methylation-sensitive restriction endonuclease, and terminal deoxynucleotidyl transferase(Td T), DNA-1 can be sequentially methylated, cleaved, and further elongated. The resulting long DNA fragments quickly bind with Sc GFP and form the Sc GFP/DNA nanocomplex. Such nanocomplex can effectively protect Sc GFP from being adsorbed and quenched by GO. Without the methylation-initiated DNA polymerization, the fluorescence of Sc GFP will be quenched by GO. Thus, the DNA MTase activity, which is proportional to the amount of DNA polymerization products, can be measured by reading the fluorescence of Sc GFP/GO. The method was successfully used to detect the activity of DNA adenine methylation(Dam) MTase with a wide linear range(0.1–100 U/m L) and a low detection limit of 0.1 U/m L. In addition, the method showed high selectivity and the potential to be applied in a complex sample. Furthermore, this study was successfully extended to evaluate the inhibition effect of 5-fluorouracil on Dam MTase activity and detect Td T activity.

Transient response of carbon nanotube integrated circuits

The speed of frequency response of all published carbon nanotube （CNT） integrated circuits （ICs） is far from that predicted. The transient response of CNT ICs is explored systematically through the combination of experimental and simulation methods. Complementary field-effect-transistor （FET） based inverters were fabricated on a single semiconducting CNT, and the dynamic response measurement indicates that it can only work at an unexpectedly low speed, i.e. with a large propagation delay of 30 }_ts. Owing to the larger output resistance of CNT FETs, the existence of parasitic capacitances should induce much larger resistive-capacitive （RC） delay than that in Si ICs. Through detailed analysis combining simulation and experimental measurements, several kinds of parasitic capacitances dragging down the actual speed of CNT FET ICs are identified one by one, and each of them limits the speed at different levels through RC delay. It is found that the parasitic capacitance from the measurement system is the dominant one, and the large RC delay lowers the speed of CNT FETs logic circuits to only several kHz which is similar to the experimental results. Various optimized schemes are suggested and demonstrated to minimize the effect of parasitic capacitances, and thus improve the speed of CNT ICs.

Site-controlled formation of InGaAs quantum nanostructures——Tailoring the dimensionality and the quantum confinement

We report on InGaAs quantum disks （QDks） controllably formed on the top （001） facet of nano-patterned GaAs pyramidal platforms. The QDks exhibit pyramidal shape with special facets and varied dimensions, depending on the GaAs pyramidal buffer and the amount of InGaAs deposited. The formation of QDks is explained by the overgrowth of an InGaAs layer and thereafter coalescence of small InGaAs islands. Photoluminescence （PL） characteristics of ensemble QDks and exciton features of individual QDks together demonstrate that we may achieve a transition from zero-dimensional （0D） to two-dimensional （2D） quantum structure with increasing QDk size. This transition provides the flexibility to continuously tailor the dimensionality and subsequently the quantum confinement of semiconductor nanostructures via site-controlled self-assembled epitaxy for device applications based on single quantum structures.