Hydrogen bonds at silica–CO2 saturated water interface under geologic sequestration conditions

To investigate the effects of sequestration condition on hydrogen bonds between mineral and water, molecular dynamics simulations have been performed. The simulations were conducted at conditions related with geologic sequestration sites: pressure (3.1–32.6 MPa), temperature (318 and 383 K), salinity (0–3 M), salt (NaCl and CaCl₂) and silica surface models Q² (geminal), Q³ (isolated) and amorphous Q³. The hydrogen bonds were classified into four types: silica–silica, silica–dissolved CO₂, silica–water as donors and silica–water as acceptors. The mean numbers of hydrogen bonds for each type were analysed. The results show that: (1) silica surface silanol groups do not form H-bonds with dissolved CO₂ molecules in water (brine); (2) The mean number of hydrogen bonds between silanol groups follows the order: Q² > amorphous Q³ > Q³; (3) The mean number of hydrogen bonds between silanol and water molecules follows the order: Q³ > amorphous Q³ > Q².     

Structures,stabilities and electronic properties of boron-doped silicon clusters B3Sin (n=1–17) and their anions

The structures, stabilities and electronic properties of neutral and anionic B₃Si_n (n?=?1–17) clusters have been systemically investigated on the basis of density functional theory at the B3LYP/6-311?+?G(d) level and CALYPSO structure prediction method. The structural searches show that three boron atoms tend to form B₃ triangle encapsulated into Si_n cages with the increasing number of silicon atoms. Most of the lowest energy structures can be derived by using the squashed pentagonal bipyramid structure of B₃Si₄ and B₃Si₄^? as the major building unit. The relative stabilities are studied based on the calculated binding energies, second-order difference of energies and HOMO–LUMO gaps of the lowest energy structures. In addition, Hirshfeld, natural population analysis, Bader approaches and natural electronic configuration are performed to explore the charge transfer. At last, molecular orbital, magnetic properties, IR, Raman and UV–vis spectra are also, respectively, analysed for providing strong support for essential theoretical and experimental research.     

3-D simulation of soot formation in a direct-injection diesel engine based on a comprehensive chemical mechanism and method of moments

Here, we propose both a comprehensive chemical mechanism and a reduced mechanism for a three-dimensional combustion simulation, describing the formation of polycyclic aromatic hydrocarbons (PAHs), in a direct-injection diesel engine. A soot model based on the reduced mechanism and a method of moments is also presented. The turbulent diffusion flame and PAH formation in the diesel engine were modelled using the reduced mechanism based on the detailed mechanism using a fixed wall temperature as a boundary condition. The spatial distribution of PAH concentrations and the characteristic parameters for soot formation in the engine cylinder were obtained by coupling a detailed chemical kinetic model with the three-dimensional computational fluid dynamic (CFD) model. Comparison of the simulated results with limited experimental data shows that the chemical mechanisms and soot model are realistic and correctly describe the basic physics of diesel combustion but require further development to improve their accuracy.     

The interaction between a screw dislocation and an interfacial cruciform crack and collinear linear cracks

The interaction between a screw dislocation and an interfacial cruciform crack and collinear linear cracks under loads at infinity was investigated. General solutions of complex potentials to this problem were derived by using complex potential theory. As illustrative examples, the closed form solution for a screw dislocation interacting with an interfacial cruciform crack and a linear crack is obtained. The stress intensity factor and critical stress intensity factor for dislocation emission are also calculated. The results show that the shielding effect increases with the increase of the shear modulus and the distance between the two cracks, but it decreases with the increase of dislocation azimuth and the distance between the dislocation and the cruciform crack tip. The critical loads at infinity for dislocation emission increase with the increment of the emission angle, the distance the two cracks and the vertical length of the cruciform crack.     

Accurate Measurement of a Small Defect in a Planar Waveguide

Abstract

A non-destructive test method of a small defect (a dust particle or an air bubble) in a strongly confined planar waveguide is demonstrated in this work. Based on strong resonances between the small defect and some special incident wavelengths, an accurate reconstruction of the defect parameters can quickly be obtained from our previous numerical method. An example is given to verify the validity of the present measurement method.     

Manipulation of light at the nanoscale for high-performance spectroscopic and optical applications

In this paper, we explore the use of nanostructures for a number of fascinating applications. These applications based on nanostructures include (1) optical sensors, (2) nanopixel printing, (3) improving the resolution of imaging techniques, and (4) lithography. In the sensing field, nanostructures are exploited for advanced sensor performance, namely, the label-free and enhanced sensitivity of (1) the surface plasmon resonance sensor and (2) the extraordinary optical transmission sensor and (3) the high sensitivity and selectivity of surface-enhanced Raman spectroscopy. In addition, research using nanostructures for visual applications was introduced for (1) harnessing nanostructures for full-color pixel printing and (2) exploiting metallic nanostructures to enhance the imaging resolution under diffraction limits based on the plasmonic effect. Finally, we introduce low cost, high accuracy, and fast lithographic methods based on the plasmonic effect by exploiting metallic nanostructures.     

Hypersurface with Constant Main Curvature Symmetric Functions

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Some approximation theorems for modified Bernstein-Durrmeyer operators

The modified Bernstein-Durrmeyer operators discussed in this paper are given byM_nf≡M_n(f,x)=(n+2)P_(n,k)∫_0~1p_n+1.k(t)f(t)dt,whereWe will show,for 0<α<1 and 1≤p≤∞     

基于激光雷达的垂直能见度反演算法及其误差评估

针对大气垂直方向上消光系数分布不均匀难以用传统方法直接测量垂直能见度的问题,提出了一种基于激光雷达探测垂直能见度的计算方法。根据大气辐射传输基本原理,借助于辐射传输方程,推导出了垂直能见度的计算公式;然后利用激光雷达原理方程和Klett算法反演出大气垂直方向上的消光系数分布,基于此提出了垂直能见度的迭代算法。最后,利用灰色模型GM(1,1)和批统计算法,对激光雷达反演得到的后向散射系数进行了评估,给出了误差置信区间为（0.760±0.339）×10⁻⁴（srad·km）⁻¹。结果表明,该方法是一种特别有效的计算垂直能见度的方法,符合探测的基本需求,且误差小精度高。     

多路Marx并联高压脉冲电源研究

脉冲功率技术在工业和生物医学领域有着广泛的应用,很多应用场合要求输出数百安培的高压脉冲。固态Marx发生器虽已研究多年,但是被广泛采用直插封装的IGBT和MOSFET功率半导体开关管的额定电流通常都低于100 A,无法满足低阻抗负载的应用需求。为提高输出脉冲电流幅值,提出两种多路Marx发生器并联的脉冲电源的拓扑结构,第一种方案采用多路Marx发生器直接并联,第二种是共用一组充电开关管的多路Marx发生器并联。由FPGA提供充放电控制信号,采用串芯磁环隔离驱动方案实现带负压偏置的同步驱动,主电路选用开通速度快、通流能力强的IGBT为主开关的半桥式固态方波Marx电路。实验结果表明,6路16级Marx直接并联的脉冲发生器能输出重频100 Hz高压方波脉冲幅值可达10 kV,在30 Ω负载侧输出峰值电流可达300 A,上升时间230 ns。共用充电开关管的6路4级Marx并联发生器在5 Ω电阻负载上的输出电流峰值可达300 A,最大输出电流可达460 A,上升时间272 ns。表明多路Marx发生器并联可以有效地减小系统内阻,提高系统带载能力;改进后的并联方案实现大电流脉冲输出的同时,所采用的开关管数量减小近一半,提高了系统的抗干扰能力的同时,降低了脉冲电源的成本;且增加级间并联导线可进一步改善均流效果。