金瓷界面力学特性的数值分析

建立不同金属厚度的金瓷试件梁有限元力学模型,分析界面处应力分布,利用真实口腔修复体的金属和瓷的力学参数,分别对常用的三种不同厚度为基底的金属梁试件进行了瓷层以0.2mm为梯度进行加厚,计算各梁的界面应力和位移,同时也对力学性能较好的金属层和瓷层一组进行了全瓷梁应力、位移计算分析.为了更加真实的反映计算结果,部分试件的数值分析与实验进行了比较.通过分析比较,结果显示金瓷界面处应力较大,是脱剥瓷常发生部位;金属层较薄的烤瓷体有更高的韧性,力学性能较金属基底厚的有更强的抗脱瓷能力;金属作为基底大大提高了试件的抗弯曲能力,比全瓷梁更增强了试件破坏能力.     

Generalized functions and Laguerre expansions

The number of spanning trees in a class of directed circulant graphs with generators depending linearly on the number of vertices \(\beta n\), and in the nth and \((n-1)\)th power graphs of the \(\beta n\)-cycle are evaluated as a product of \(\lceil \beta /2\rceil -1\) terms.     

Mapping the Binding Interface of VEGF and a Monoclonal Antibody Fab-1 Fragment with Fast Photochemical Oxidation of Proteins (FPOP) and Mass Spectrometry

We previously analyzed the Fab-1:VEGF (vascular endothelial growth factor) system described in this work, with both native top-down mass spectrometry and bottom-up mass spectrometry (carboxyl-group or GEE footprinting) techniques. This work continues bottom-up mass spectrometry analysis using a fast photochemical oxidation of proteins (FPOP) platform to map the solution binding interface of VEGF and a fragment antigen binding region of an antibody (Fab-1). In this study, we use FPOP to compare the changes in solvent accessibility by quantitating the extent of oxidative modification in the unbound versus bound states. Determining the changes in solvent accessibility enables the inference of the protein binding sites (epitope and paratopes) and a comparison to the previously published Fab-1:VEGF crystal structure, adding to the top-down and bottom-up data. Using this method, we investigated peptide-level and residue-level changes in solvent accessibility between the unbound proteins and bound complex. Mapping these data onto the Fab-1:VEGF crystal structure enabled successful characterization of both the binding region and regions of remote conformation changes. These data, coupled with our previous higher order structure (HOS) studies, demonstrate the value of a comprehensive toolbox of methods for identifying the putative epitopes and paratopes for biotherapeutic antibodies.

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广西航运枢纽工程建设中的极软岩研究

广西郁江桂平至上游百色规划有10个千吨级航运枢纽梯级,其中老口、鱼梁、那吉处在南宁、百色第三纪盆地。盆地内泥质岩石属软~极软泥岩,它具有低强度、对环境敏感、弱改造等特性,反映在工程设计中地基承载力不足、地基应力及变形超标,抗剪强度低、抗滑稳定问题突出等方面;在工程施工中体现在岩体工程稳定性差,施工保护要求高等。根据那吉等工程勘探试验研究成果,提出针对软岩工程地质问题评价及基础验收、建基面保护、地基处理等应注意的问题和采取的对策。     

Elucidating collision induced dissociation products and reaction mechanisms of protonated uracil by coupling chemical dynamics simulations with tandem mass spectrometry experiments

In this study we have coupled mixed quantum‐classical (quantum mechanics/molecular mechanics) direct chemical dynamics simulations with electrospray ionization/tandem mass spectrometry experiments in order to achieve a deeper understanding of the fragmentation mechanisms occurring during the collision induced dissociation of gaseous protonated uracil. Using this approach, we were able to successfully characterize the fragmentation pathways corresponding to ammonia loss (m/z 96), water loss (m/z 95) and cyanic or isocyanic acid loss (m/z 70). Furthermore, we also performed experiments with isotopic labeling completing the fragmentation picture. Remarkably, fragmentation mechanisms obtained from chemical dynamics simulations are consistent with those deduced from isotopic labeling. Copyright © 2015 John Wiley & Sons, Ltd.     

Predominant Information Quality Scheme for the Essential Amino Acids: An Information‐Theoretical Analysis

In this work we undertake a pioneer information‐theoretical analysis of 18 selected amino acids extracted from a natural protein, bacteriorhodopsin (1C3W). The conformational structures of each amino acid are analyzed by use of various quantum chemistry methodologies at high levels of theory: HF, M062X and CISD(Full). The Shannon entropy, Fisher information and disequilibrium are determined to grasp the spatial spreading features of delocalizability, order and uniformity of the optimized structures. These three entropic measures uniquely characterize all amino acids through a predominant information‐theoretic quality scheme (PIQS), which gathers all chemical families by means of three major spreading features: delocalization, narrowness and uniformity. This scheme recognizes four major chemical families: aliphatic (delocalized), aromatic (delocalized), electro‐attractive (narrowed) and tiny (uniform). All chemical families recognized by the existing energy‐based classifications are embraced by this entropic scheme. Finally, novel chemical patterns are shown in the information planes associated with the PIQS entropic measures.     

Magnetic resonance imaging of the abdominal aorta and iliac vessels using combined 3-D gadolinium-enhanced MRA and gadolinium-enhanced fat-suppressed spoiled gradient echo sequences.

This study evaluates a combined protocol consisting of breath hold immediate post gadolinium 3-D gradient echo MR angiography and blood pool phase gadolinium-enhanced breath hold 2-D fat-suppressed spoiled gradient echo (SGE) sequences in the examination of diseases of the abdominal aorta and iliac vessels. Thirty-two patients with suspected disease of the abdominal aorta, major aortic branches, or iliac vessels underwent MR angiographic study from January 1996 to January 1997. Examinations were performed on a 1.5 T MR imager using 2-D axial SGE, coronal 3-D fast imaging in steady state precession (3-D FISP) following bolus administration of 40 mL of gadolinium, and axial and coronal blood pool phase gadolinium-enhanced fat-suppressed SGE. Post-processed data, including 3-D reconstructions using maximum intensity projection (MIP), targeted MIP, and multiplanar reconstruction (MPR) were evaluated. MR findings in all patients were correlated as follows: surgery (13 patients), angiography (11 patients), contrast enhanced CT (3 patients), non-contrast enhanced CT (1 patient), color doppler US (2 patients), and previous MR study (2 patients). MR findings correlated closely with findings at surgery or other imaging studies in 31 of 32 patients. One patient had renal artery occlusion that was misinterpreted as mild stenosis. The following vascular diseases were present: aneurysm disease [10 patients: aortic aneurysm (8 patients), inflammatory aneurysm (2 patients)], thoracoabdominal aortic dissection (2 patients), arteriovenous fistula (1 patient), stenoses and/or occlusion of the abdominal aorta, major aortic branches and iliac vessels [12 patients: stenoses and/or occlusion of the abdominal aorta with stenoses of the iliac vessels (9 patients), renal artery stenosis (2 patients), occlusion of the abdominal aorta (1 patient)], and occluded artery to pancreatic transplant artery (1 patient). Five patients had normal studies. The 3-D FISP technique accurately defined the luminal contours of vessels, allowing precise depiction of vessel stenosis (i.e., renal artery stenosis or common iliac artery stenosis) and clear demonstration of relationship of aortic branch vessels (i.e., renal arteries) to underlying aortic pathology (i.e., aortic aneurysm or dissection). Blood pool phase gadolinium-enhanced fat-suppressed SGE images were useful in the evaluation of the external surface of vessel walls, and providing accurate measurement of aneurysm diameter and other associated vascular entities (i.e., inflammatory aneurysm, left-sided IVC). Targeted MIP or MPR reconstruction were important for assessing stenoses of medium sized vessels such as renal arteries and branches of the iliac arteries, and for identifying accessory arteries. The combination of immediate post gadolinium 3-D FISP and blood pool phase gadolinium-enhanced fat-suppressed SGE is useful in the evaluation of the abdominal aorta, major aortic branches and iliac vessels. Immediate post gadolinium 3-D FISP images provides diagnostically useful information regarding vessel luminal contour, while blood pool phase gadolinium-enhanced fat-suppressed SGE provides ancillary information on the vessel wall and surrounding tissue.     

Structural and Thermodynamic Properties of TiAl intermetallics under High Pressure

The structural and thermodynamic properties of TiAl intermetallics under high pressure have been investigated by ab initio plane-wave pseudopotential density functional theory method.It is found that the ratio of lattice parameter c to a keeps almost constant with a value of 1.02 under the pressure from 0 to 20 GPa,which agrees well with the experimental results.With the pressure increasing from 20 to 45 GPa the values of c/a decrease almost linearly from 1.02 to 0.99.These calculated results indicate under low pressure the variation rate for a-axis is almost the same to that for c-axis,but under higher pressure the variation for a-axis is smaller than along c-axis.Through the quasi-harmonic Debye model,the equation of state(EOS) of TiAl intermetallics,as well as the thermal expansion and heat capacity at various pressures and temperatures are also studied.     

惯导系统在动基座条件下对准的新途径

提出一种解决惯导系统在动基座上对准问题的新途径。试验表明：用最小二乘法作参数估计能缩短对准时间,并得到高精度的参数估计。这种方案可应用于舰船上。     

The three-center-four-electron (3c-4e) bond nature revisited. An atoms-in-molecules theory (AIM) and ELF study

Theoretical calculations (B3LYP/6–311+ +G**) were performed on a series of formally hypervalent compounds showing linear three-center geometries. The bonding nature was analyzed by the electron density, ρ(r), and electron-localization function (ELF) topologies, including calculations of the AIM charges and NMR chemical shifts (GIAO method). In addition, a quantitative analysis was also performed of the localization and delocalization indexes, obtained from the electron-pair density in conjunction with the definition of an atom in a molecule. Furthermore, the populations and fluctuations in the ELF basins were also evaluated. The compounds studied presented linear (1–5), T-shaped (6–9), and bipyramidal structures (10–15). Our results support the 3c-4e model for the linear (1–5) structures, but reveal for the T-shaped (6–9) structures only a small contribution from this model. In addition, there is no evidence to support the 3c-4e bond scheme for the bipyramidal compounds (10–15). Received: 1 June 2000 / Accepted: 4 October 2000 / Published online: 19 January 2001