The double-mass model of drop deformation and secondary breakup

In the paper, a new analytical model of drop deformation and secondary breakup is presented. The model is a direct extension of the TAB (Taylor Analogy Breakup) model of O’Rourke and Amsden [P. O’Rourke, A.A. Amsden, The TAB method for numerical calculation of spray droplet breakup, SAE Paper No 872089, 1987] [9]. The drop is represented by the system of two masses connected by a spring, allowed to oscillate and move along a specified axis. Two versions of the model are analyzed: linear – offering analytical solution for drop oscillations, and nonlinear – defined in terms of parameters with clear, physical interpretation, and more interesting from the point of view of applications. Conditions of stability of a drop subjected to impulsive acceleration by ambient flow are discussed and a new criterion is introduced including droplet Weber number, Ohnesorge number and density ratio. The role of the density ratio proves to be prominent for large Ohnesorge numbers or when the drop density approaches the ambient density.     

近红外光谱桉树杂交种鉴别

桉树育种和遗传分析是开展桉树世代改良及其目标性状改良等研究的前提。而常用的遗传基础研究方法专业性要求高,且费时费力。该研究旨在利用近红外光谱（NIRs）分析NIRs信息与桉树遗传信息间的关系,并探索NIRs信息用于桉树杂交种判别分析的可行性和准确性。以现有的桉树杂交种测试试验及其亲本材料为对象,用手持式近红外仪Phazir Rx（1624）采集了7个桉树杂交种及其4个亲本树种叶片的NIRs信息。每个树种选择10个单株,每个单株选10片当年生健康叶片,扫描其正面叶脉中部两侧光谱各5次,以均值代表单个叶片的NIRs信息。每种基因型总共各获得100条NIRs信息,其中70条构成训练集样本,30条构成验证集样本。原始NIRs信息采用S.G二阶导数转换预处理,以消除基线及其他因素对光谱信息的影响,增强特征峰信息。经预处理后的NIRs信息用于后续分析,首先通过主成分分析（PCA）的因子得分对树种的分类判断NIRs信息与测试树种遗传信息间的关系。在此基础上,分别用簇类独立软模式（SIMCA）和偏最小二乘判别分析（PLS-DA）两种判别模式建立桉树杂交种的NIRs判别模型。经预处理后的NIRs信息的变异系数曲线显示,在波长2 000 nm后,各树种的NIRs信息存在丰富的特征峰,且特征峰的分布范围存在较大的差异。PCA结果显示,不同的亲本间、杂交种间及杂交种与亲本间样本的PC1和PC2得分可以清晰地将各树种进行分类,这在很大程度上表明NIRs信息可以正确反映桉树不同基因型的遗传信息。NIRs模型的判别效果显示,少数遗传关系比较接近的杂交组合的SIMCA模式相互判别准确率较低,而多数杂交组合间的SIMCA判别准确率则在73%～100%之间;桉树各杂交组合间的单独和综合模型的PLS-DA判别准确率均为100%,且基于PLS-DA判别的综合模型能将7个杂交组合一一与其他组合正确区分开,判别效果明显优于SIMCA模式。结果表明：NIRs信息可以正确反映桉树不同基因型的遗传信息,NIRs判别模型可以比较准确地将各树种进行区分,因此,NIRs信息可用于桉树杂交种和纯种的田间定性判别,从而辅助桉树育种材料遗传基础的研究。     

Anisotropic mesh adaptation: towards user‐independent,mesh‐independent and solver‐independent CFD. Part II. Structured grids

The present paper is the second article in a three‐part series on anisotropic mesh adaptation and its application to (2‐D) structured and unstructured meshes. In the first article, the theory was presented, the methodology detailed and brief examples given of the application of the method to both types of grids. The second part details the application of the mesh adaptation method to structured grids. The adaptation operations are restricted to mesh movement in order to avoid the creation of hanging nodes. Being based on a spring analogy with no restrictive orthogonality constraint, a wide grid motion is allowed. The adaptation process is first validated on analytical test cases and its high efficiency is shown on relevant transonic and supersonic benchmarks. These latter test cases are also solved on adapted unstructured grids to provide a reference for comparison studies. The third part of the series will demonstrate the capability of the methodology on 2‐D unstructured test cases. Copyright © 2002 John Wiley & Sons, Ltd.     

Time decay of excitations in the one-dimensional trapping problem

An exact solution is obtained for the survival fraction in the one-dimensional diffusion problem with randomly distributed deep traps. The time decay is studied both with and without a bias field. The small concentration (x) long time (t) decay behaves as exp[-(x ² t/t ₀)^1/3]. The exact results are compared with the coherent potential approximation (CPA) and the first passage time approach (FPT). We find that in most cases of practical interest the FPT is superior to the CPA.     

Exohedral Complexation of B40, C60 and Arenes with Transition Metals: A Comparative DFT Study

Holes are inevitable in borospherenes. The surface topography of B₄₀ and its π MOs isolobal to benzene allow for better η⁷‐, η⁶‐ and η³‐ exohedral complexation with transition metal fragments than it is possible with C₆₀ and arenes. η⁷‐complexes of B₄₀ is lower in energy than the η⁶‐complexes for metal fragments such as C₅H₅Mn, C₄H₄Fe, and C₃H₃Co that have relatively diffuse frontier orbitals. The fragment C₆H₆Cr prefers η⁶‐coordination. Near‐isodesmic equations based on density functional theory computations of the transition metal complexes of B₄₀, C₆₀ and C₆H₆ support these anticipations. Transition metal complexation increases the stability of B₄₀.     

SPC cluster modeling of metal oxides: ways of determining the values of point charges in the embedded cluster model

Ｍｅｔａｌｏｘｉｄｅｓａｒｅｏｎｅｋｉｎｄｏｆｍａｔｅｒｉａｌｏｆｉｍｐｏｒｔａｎｔａｐｐｌｉｃａｔｉｏｎｓ[1,2].Ｆｏｒｔｈｅｃｌｕｓｔｅｒｍｏｄｅｌｉｎｇｏｆｍｅｔａｌｏｘｉｄｅｓｗｉｔｈｑｕａｎｔｕｍｃｈｅｍｉｃａｌｍｅｔｈｏｄｓ,ｔｈｅｗａｙｓｇｏｉｎｔｏｔｈｒｅｅｇｒｏｕｐｓ[3,4],ｉ.ｅ.ｔｈｅｂａｒｅｃｌｕｓｔｅｒｍｏｄｅｌ,ｔｈｅｓａｔｕｒａｔｅｄｃｌｕｓｔｅｒｍｏｄｅｌａｎｄｔｈｅｅｍｂｅｄｄｅｄｃｌｕｓｔｅｒｍｏｄｅｌ.Ｔｈｅｂａｒｅｃｌｕｓｔｅｒｍｏｄｅｌｉｓｓｉｍｐｌｙａｓｍａｌ…     

Isolobal analogy between trivalent boron and divalent silicon

Singlet organosilylenes with a lone pair and an emptyp orbital are isolobal to trivalent borane if a B-H is equated to the lone pair on Si. Using this analogy, a particular isomer of CSi₂H₂ (24) is predicted to be a stable structure. MNDO calculations on24 and many of its possible isomers suggest that24 is at global minimum on the potential energy surface of CSi₂H₂.Ab initio calculations using a, minimal STO-3G basis set, on some selected structures also support these results.     

Reactivity of [Os3(CO)10(NCMe)2] and [Os3(CO)10(μ-Cl)(μ-AuPPh3)] with 4-mercaptopyridine: X-ray structure of [Os3(CO)10(μ-H)(μ-SC5H4N)] and [Os3(CO)10(μ-AuPPh3)(μ-SC5H4N)]

The compound [Os₃(CO)₁₀(μ-Cl)(μ-AuPPh₃)] (2) was prepared from the reaction between [Os₃(CO)₁₀(NCMe)₂] (1) and [AuClPPh₃] under mild conditions. The reaction of 2 with 4-mercaptopyridine (4-pyS) ligand yielded compounds [Os₃(CO)₁₀(μ-H)(μ-SC₅H₄N)] (4), formed by isolobal replacement of the fragment [AuPPh₃]⁺ by H⁺ and [Os₃(CO)₁₀(μ-AuPPh₃)(μ-SC₅H₄N)] (5). [Os₃(CO)₁₀(μ-H)(μ-SC₅H₄N)] (4) was also obtained by substitution of two acetonitrile ligands in the activated cluster 1 by 4-pyS, at room temperature in dichloromethane. Compounds 2-5 were characterized spectroscopically and the molecular structures of 4 and 5 in the solid state were obtained by single crystal X-ray diffraction studies.     

Smectic-like bâtonnets in nematic/twist-bend nematic biphasic samples

ABSTRACT

We have studied a mixture of the twist-bend nemogenic dimer CB7CB with rod-like nematic molecules, which exhibits nematic (N) and twist-bend nematic (N_TB) phases and a very large biphasic coexistence range. At the N-N_TB transition, we observe the nucleation of highly anisometric N_TB droplets which are very similar to the classic smectic A (SmA) bâtonnets. These observations confirm the recently proposed close analogy between the N_TB and SmA phases, on the basis of their identical macroscopic symmetry. As for their smectic analogues, the N_TB bâtonnets are fluid in two dimensions; they easily merge when brought into contact and they are solid-like in that they did not flow along their optic axis. The observed fluidity and low viscosity show that the N_TB phase is indeed a nematic phase, i.e. an anisotropic fluid, rather than a soft crystal or glassy state. Unlike their smectic analogues, the N_TB bâtonnets have almost perfect symmetry of revolution and the axis of the N_TB helix is uniformly aligned parallel to the long axis of the bâtonnet. The large aspect ratio of the bâtonnets, typically ≈ 10–30, indicates a very strong anisotropy of the N-N_TB interfacial energy, W₂/W₀ ≈ 200–2000, and suggests that the anchoring energy differs from the usual Rapini–Papoular form.     

光纤传感器在相似材料模型测试中的相容性研究

为了找出光纤传感器弯曲损耗与岩层变形破坏过程中变形的关系 ,在相似材料模型铺设过程中将光纤传感器埋入在层合材料之间。研究了相似材料模拟实验中 ,光纤与模型岩层的相互作用机理 ,光纤与模型岩层的相容性 ,以及提高二者相容性的方法 ;并设计了一种基于光时域反射技术的新型微弯光纤传感器 ,用于相似材料模型的应变、位移检测中。实验研究表明 ,这种传感器结构不仅能实现对岩体变形的监测 ,而且在该情况下传感器不会失效 ,具有较好的相容性。构建了岩体光纤检测的理论基础