密度泛函理论研究草甘膦在纯的, 金属原子掺杂石墨烯表面的吸附机理

本研究采用密度泛函理论方法详细讨论了纯的石墨烯及Ti, Fe, Al, Ca原子掺杂石墨烯吸附草甘膦的机理.通过它们之间的吸附能,差分电荷密度,布居电荷,态密度分析发现草甘膦可以被纯的石墨烯及金属原子掺杂石墨烯不同程度地吸附.纯的石墨烯对草甘膦的吸附作用远不及掺杂石墨烯,其中,草甘膦在Ca掺杂石墨烯表面有最强相互作用.这是因为草甘膦与纯的石墨烯之间主要形成了-P=O…π,-COOH…π和-OH…π非共价的相互作用,而与掺杂石墨烯之间主要形成了Metal-O“单齿”和O-Metal-O“双齿”共价相互作用.本研究结果希冀为石墨烯在环境保护方面的应用提供有价值的理论指导.     

葛根素与乙酰胆碱酯酶作用的分子动力学模拟

旨在阐明葛根素与乙酰胆碱酯酶(AChE)的分子作用机制,并为基于葛根素的类似物的AChE抑制剂的研发提供参考.运用AutoDock 4.2进行葛根素与AChE的分子对接,采用YASARA进行分子动力学模拟,利用MMPBSA.py模块计算复合体系的结合自由能,分析氨基酸的能量贡献.结果显示,葛根素与AChE对接体系含有4个氢键,2个π-π键. 5 ns后,体系均方根偏差(RMSD)趋于平衡,体系结合自由能为-18.19 kcal/mol.促体系结合的主要作用力是范德华力、静电作用力,非溶剂化能是主要的结合阻力.能量贡献最大的残基依次为Asn533、Lys530、Ala534、Pro529.这些研究为新型抑制剂的研发提供理论参考.     

R1234yf在直线压缩机中替代R134a的实验研究

汽车空调系统中使用较多的制冷剂是R134a,但其GWP(全球变暖潜能值)高达1300,R1234yf作为一种新型制冷剂,其GWP仅为4,且具有与R134a相似的热力学性质。基于动磁式无油直线压缩机对R1234yf和R134a两种制冷剂的性能进行了试验分析,结果表明,当换热器温度分别为-3℃(蒸发器)、40℃(冷凝器)时,R1234yf和R134a的冷却能力分别为92 W和117 W;在冷凝器温度为50℃时,R1234yf的冷却性能与R134a几乎相同。验证了R1234yf替代R134a的可行性。     

大孔径宽光谱变焦镜头设计北大核心CSCD

在高压电线运输电力过程中容易发生电晕放电现象,存在安全隐患,因此,进行电晕放电的检测十分必要。利用日盲紫外镜头进行电晕检测是检测手段之一。基于Zemax多重组态功能设计了一款大孔径宽光谱变焦镜头,目的是配合变焦范围为90 mm~165 mm变焦距紫外镜头应用,可在电晕放电信号检测时,全天候、快速准确找出损坏线路的位置。该镜头采用4组元、近对称结构型式,F数为1.4,可变焦范围在30 mm~55 mm,工作光谱波段为400 nm~850 nm,空间频率100 lp/mm处全视场MTF≥0.4,最大畸变≤±3%,均采用标准球面设计,系统总长为110 mm,适用于0.847 cm(1/3英寸)CCD,能较好地矫正各类像差,满足各零件基本加工工艺要求。     

Determination of the surface states from the ultrafast electronic states in a thermoelectric material

We reveal the electronic structure in Yb Cd₂Sb₂,a thermoelectric material,by angle-resolved photoemission spectroscopy(ARPES)and time-resolved ARPES(tr ARPES).Specifically,three bulk bands at the vicinity of the Fermi level are evidenced near the Brillouin zone center,consistent with the density functional theory(DFT)calculation.It is interesting that the spin-unpolarized bulk bands respond unexpectedly to right-and left-handed circularly polarized probe.In addition,a hole band of surface states,which is not sensitive to the polarization of the probe beam and is not expected from the DFT calculation,is identified.We find that the non-equilibrium quasiparticle recovery rate is much smaller in the surface states than that of the bulk states.Our results demonstrate that the surface states can be distinguished from the bulk ones from a view of time scale in the nonequilibrium physics.     

Parameter estimation of continuous variable quantum key distribution system via artificial neural networks

Continuous-variable quantum key distribution(CVQKD)allows legitimate parties to extract and exchange secret keys.However,the tradeoff between the secret key rate and the accuracy of parameter estimation still around the present CVQKD system.In this paper,we suggest an approach for parameter estimation of the CVQKD system via artificial neural networks(ANN),which can be merged in post-processing with less additional devices.The ANN-based training scheme,enables key prediction without exposing any raw key.Experimental results show that the error between the predicted values and the true ones is in a reasonable range.The CVQKD system can be improved in terms of the secret key rate and the parameter estimation,which involves less additional devices than the traditional CVQKD system.     

Comparison between the Material Symmetry Approaches of Gurtin and Noll

The material symmetry condition of Noll is compared with that of Gurtin for elastic solids. (In this paper elastic solids refer to simply elastic solid materials.) We demonstrate that the difference between the two approaches is due to the fact that Gurtin's involves an additional rotation of the configuration. We show that the two ideas of material symmetry are equivalent for elastic solids in the context of finite elasticity theory. However, the procedures for applying these two approaches to classical linear elasticity theory are different. Also, we observe that both methods can be directly applied to the invariant infinitesimal theory of Casey and Naghdi without starting with the case of finite deformations. This revised version was published online in July 2006 with corrections to the Cover Date.     

Direct numerical simulation of the near field dynamics of a rectangular reactive plume

Spatial direct numerical simulation (DNS) is used to study the near field dynamics of a buoyant diffusion flame established on a rectangular nozzle with an aspect ratio of 2:1. Combustion is represented by a one-step finite-rate Arrhenius chemistry. Without applying external perturbations at the inflow boundary, large vortical structures develop naturally in the flow field, which interact with the flame and temporally create localized holes within the reaction zone in which no chemical reactions take place. The interaction between density gradients and gravity plays a major role in the vorticity generation of the buoyant plume. At the downstream of the reactive plume, a more disorganized flow regime characterized by small scales has been observed, following the breakdown of the large vortical structures due to three-dimensional (3D) vortex interactions. Analysis of energy spectra shows that the spatially developing reactive plume has a tendency of transition to turbulence under the effects of combustion-induced buoyancy. The buoyancy effects are found to be very important to the formation, development, interaction, and breakdown of vortices in reactive plumes. In contrast with the relaminarization effects of chemical exothermicity via viscous damping and volumetric expansion on non-buoyant jet diffusion flames, the tendency towards transition to turbulence in reactive plumes is greatly enhanced by the buoyancy effects.     

Resonant and Stationary Waves in Rotating Disks

The analytical conditions for resonant and stationary waves inrotating disks are presented. These conditions are derived from anonlinear plate theory pertaining to initial configurations and areapplicable to rotating disks with initial waviness and/or undergoinglarge-amplitude displacements. The rotational speeds at which theresonant and stationary waves occur for a 3.5-inch diameter computermemory disk are computed. The resonant waves for linear and nonlinear,rotating disks are simulated numerically. It is found that some diskmodes exhibit a hardening effect under which the rotational speeds forthe resonant and stationary waves increase with increasing waveamplitude, while other modes experience a softening effect with thoserotational speeds decreasing with increasing wave amplitude. Therotating-disk resonant spectrum presented in this paper is relevant tothe disk drive industry for determining the range of operationalrotation speed.