First-Principles Study on Switching Performance and Spin Filtering Efficiency of Dimethyldihydropyrene/Cyclophanediene Single-Molecule Devices with Zigzag Graphene Nanoribbon Electrodes

Moleculardeviceswith highswitchingperformance and/or the perfect spin filtering effect have always been the pursuit with the development of molecular electronics.Hereb,yusingthe 2001.0V nonequilibrium.Green's function method in combination with the density functionaltheory,the switching performance and spin filtering properties of dimethyldihydropyrene(DHP)/cyclophanediene(CPD)photoswitchable molecule connected by carbon atomic chains(CACs)to two zigzag graphene nanoribbon electrodes have been theoretically investigated.The results show that DHP is more conductive than CPD and therefore an evident switching effect is demonstrated,and the switching ratio(RON/OFF)can reach 4.5×103.It is further revealed that the RoON/OF of DHP/CPD closely depends on the length of CACs.More specifically,the RoN/OFF values of DHP/CPD with odd-numbered CACs are larger than those with even-numbered CACs.More interestingly,a high or even perfect spin filtering effect can be obtained in these investigated DHP/CPD single-molecule devices.Our study is helpful for future design of single-molecule switches and spin filters and provides a way to optimize their performance by means of varying the length of bridging CACs.

Thesaurus-based approach for building domain ontology with a case study of military aircraft prototype ontology construction

To alleviate the amount of work involved in constructing a domain ontology, starting with the base of an existing terminological-rich thesaurus is better than starting from scratch. With a case study of reengineering the Defense Science and Technology Thesaurus into a prototype military aircraft ontology, a four-phase thesaurus-based methodology is introduced and investigated, which consists of identifying the application purpose, overall design, designing in detail and evaluation. Designing in detail is the core step, converting the terms and semantic relationships of the thesaurus into an ontology and supplementing richer semantic relationships. The resulting prototype ontology includes 87 concepts and 34 relationships, and can be extended and scaled up to a full-fledged domain ontology in the future. Eight universal genres of relationships of this ontology are preliminarily summarized and analyzed, including equivalent relationships, approximate relationships, generic/abstract relationships, part/whole relationships, cause/effect relationships, entity/location relationships etc., and the normalization of semantic relationships is critical to the merging and reusing of follow-up multiple ontologies.

Prediction method of highway pavement rutting based on the grey theory

In order to make a scientific pavement maintenance decision, a grey-theory-based prediction methodological framework is proposed to predict pavement performance. Based on the field pavement rutting data,analysis of variance （ANOVA）was first used to study the influence of different factors on pavement rutting. Cluster analysis was then employed to investigate the rutting development trend.Based on the clustering results,the grey theory was applied to build pavement rutting models for each cluster, which can effectively reduce the complexity of the predictive model.The results show that axial load and asphalt binder type play important roles in rutting development.The prediction model is capable of capturing the uncertainty in the pavement performance prediction process and can meet the requirements of highway pavement maintenance,and,therefore,has a wide application prospects.

Security Assurance for One-stage Resection of Left Colon Cancer with Acute Obstruction—Thorough and Prompt Enteral Decompression without Contamination

Objective: Thorough, prompt enteral decompression technique without contamination was de- veloped to ensure safety for emergent colon resection and primary anastomosis. Methods: After isolating the mesentery, the “to be resected colon segment” was cut at its lower end, then the proximal cut end was put into a plastic bag which was adhered to one side of the operating table. After releasing the clamp, the content could ?ow into this bag. The operator could squeeze the bowel with two hands by turns, from proximal to farness, and from small bowel to large bowel, until the entire bowel content was fully discharged. Then the upper end of this “to be resected colon segment” was cut, and was removed together with the plastic bag. Results: 31 cases of left colon cancer with acute obstruction were decompressed with this technique. They all recovered smoothly, without anastomosis ?stula. Another 6 cases of hepatic seg- mentectomy with incidental colonectomy were decompressed with this technique and had the same results. This technique was also used in di?erent kinds of acute small intestinal obstruction and gained satisfactory results. Conclusion: This technique could be considered as the preferable choice for intraoperative enteral decompression.

Structural damage detection method based on information fusion technique

Multi-source information fusion （MSIF） is imported into structural damage diagnosis methods to improve the validity of damage detection. After the introduction of the basic theory, the function model, classifications and mathematical methods of MSIF, a structural damage detection method based on MSIF is presented, which is to fuse two or more damage character vectors from different structural damage diagnosis methods on the character-level. In an experiment of concrete plates, modal information is measured and analyzed. The structural damage detection method based on MSIF is taken to localize cracks of concrete plates and it is proved to be effective. Results of damage detection by the method based on MSIF are compared with those from the modal strain energy method and the flexibility method. Damage, which can hardly be detected by using the single damage identification method, can be diagnosed by the damage detection method based on the character-level MSIF technique. Meanwhile multi-location damage can be identified by the method based on MSIF. This method is sensitive to structural damage and different mathematical methods for MSIF have different preconditions and applicabilities for diversified structures. How to choose mathematical methods for MSIF should be discussed in detail in health monitoring systems of actual structures.

TWO IMPROVED GRAPH-THEORETICAL CLUSTERING ALGORITHMS

Graph-theoretical approaches have been widely used for data clustering and image segmentation recently. The goal of data clustering is to discover the underlying distribution and structural information of the given data, while image segmentation is to partition an image into several non-overlapping regions. Therefore, two popular graph-theoretical clustering methods are analyzed, including the directed tree based data clustering and the minimum spanning tree based image segmentation. There are two contributions： （1） To improve the directed tree based data clustering for image segmentation, （2） To improve the minimum spanning tree based image segmentation for data clustering. The extensive experiments using artificial and real-world data indicate that the improved directed tree based image segmentation can partition images well by preserving enough details, and the improved minimum spanning tree based data clustering can well cluster data in manifold structure.

Test of Resource Competition Theory Between Microalga and Macroalga Under Phosphate Limitation

Short_term batch cultures were used to measure the phosphate_dependent growth kinetics for a marine microalga, Tetraselmis subcordiformis (Wille) Hazen, and a marine macroalga, Ulva pertusa Kjellm. Results were fitted to the Monod model. U. pertusa had a lower half_saturation constant and maximum growth rate, which were 0.016 μmol/L and 0.16 d -1 respectively, while the growth kinetics of T. subcordiformis were 0.021 μmol/L and 0.83 d -1 . Long_term semicontinuous nutrient competition experiments were performed between T. subcordiformis and U. pertusa under phosphate limitation in laboratory. Loss rates were manipulated to get the same or different resource requirement values ( R * ) of the two species. Comparison between the theoretical predictions derived from Monod kinetics and the outcome of competition experiments indicated that the Monod model could predict the results only when the R * values of the two species were significantly different, and T. subcordiformis displaced U. pertusa when they had the same resource requirements. The Monod model can only partly predict the competition results between microalga and macroalga.

A Simplified Method for Purifying Osteoclasts from Human Giant Cell Tumor of Bone

Objective: To purify and identify the osteoclasts from the tissue of humangiant cell tumor of bone. Methods: We have developed a new method that allows the purification oflarge numbers of authentic osteoclasts (OCs). The OCs were isolated from tissue of human giant celltumor of bone by 0.25% trypsin and collagenase. We characterized OCs in terms of the expression ofdifferent phenotypic markers of OCs. The phenotypic markers of OC included Tartrate-resistant acidphosphatase staining (TRAP). The expression of calcitonin receptor (CTR), cathepsin K and receptoractivator of necrosis factor κB (RANK) mRNA were examined by RT-PCR. Results: The OC cell purifiedby above method functioned normally in vitro. The purity was about 79.7%. They showed the normalosteoclast phenotypes markers of OC. Conclusion: The method provides a system for performingbiochemical and molecular studies of OCs. The study indicates that the method of purifying theosteoclasts from human GCT cell can be used for research of bone metabolism.

Anisotropy of Thermal-expansion for β-Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine： Quantum Chemistry Calculation and Molecular Dynamics Simulation

Molecular dynamics simulations on octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine （HMX） at 303-383 K and atmospheric pressure are carried out under NPT ensemble and COMPASS force field, the equilibrium structures at elevated temperatures were obtained and showed that the stacking style of molecules don＇t change. The coefficient of thermal expansion （CTE） values were calculated by linear fitting method. The results show that the CTE values are close to the experimental results and show anisotropy. The total energies of HMX cells with separately increasing expansion rates （100%-105%） along each crystallographic axis was calculated by periodic density functional theory method, the results of the energy change rates are anisotropic, and the correlation equations of energy change-CTE values are established. Thus the hypostasis of the anisotropy of HMX crystal＇s thermal expansion, the determinate molecular packing style, is elucidated.

Nonlinear static characteristics of piezoelectric unimorph bending micro actuators

The nonlinear static characteristic of a piezoelectric unimorph cantilever micro actuator driven by a strong applied electric field is studied based on the couple stress theory.The cantilever actuator consists of a piezoelectric layer,a passive（elastic）layer and two electrode layers.First,the nonlinear static characteristic of the actuator caused by the electrostriction of the piezoelectric layer under a strong applied electric field is analyzed using the Rayleigh-Ritz method.Secondly,since the thickness of the cantilever beam is in micro scale and there exists a size effect,the size dependence of the deformation behavior is evaluated using the couple stress theory.The results show that the nonlinearities of the beam deflection increase along with the increase of the applied electric field which means that softening of the micro beam rigidity exists when a strong external electric field is applied.Meanwhile,the optimal value of the thickness ratio for the passive layer and the piezoelectric layer is not around 1.0 which is usually adopted by some previous researchers.Since there exists a size effect of the micro beam deflection,the optimal value of this thickness ratio should be greater than 1.0 in micro scale.

Modal identification to non-stationary random excitation based on wavelet transform and co-integration theory

A kind of method of modal identification subject to ambient excitation is presented. A new synthesis stationary signal based on structural response wavelet transform and wavelet coefficient processes co-integration is obtained. The new signal instead of structural response is used in identifying the modal parameters of a non- stationary system, combined with the method of modal identification under stationary random excitation-the NExT method and the adjusted continuous least square method. The numerical results show that the method can eliminate the non-stationarity of structural response subject to non-stationary random excitation to a great extent, and is highly precise and robust.

Primary Lymphoma of Respiratory System (A Report of 11 Cases)

Objective: To analyze the clinical and pathologic features and the treatmentoutcomes of primary lymphoma of respiratory system (PLRS). Methods: The clinical manifestation,imaging changes, pathologic subtypes, treatment and overall survival of 11 patients with PLRS wereanalyzed retrospectively. Results: Of the 11 patients diagnosed with PLRS by histopathology, thetumor of 2 patients occurred in trachea and the other 9 in lung. Cough, dyspnea and fever were themost frequent symptoms. Mass or infiltrative changes could be found on the chest X-ray and/or CTscan. Two patients were diagnosed as having Hodgkin's Lymphoma (HL) and 9 having non-Hodgkin'sLymphoma (NHL), including 7 patients with low degree NHL [5 of them (55.6%) were mucosa-associatedlymphoid tissue (MALT) lymphoma] and 2 with intermediate degree NHL. Of 10 patients undergoingexploratory thoracotomy and surgical treatment, 8 received adjuvant chemotherapy and 2 adjuvant ofradiotherapy. The remaining patient was subjected to combined chemotherapy. Both of HL patientssurvived more than 5 years without clinical disease. The median survival of MALT lymphoma and othertype of NHL was 39 months and 34 months respectively. Conclusion: Both the clinical manifestationand imaging changes are non-specific. The diagnosis was made through exploratory thoracotomy (10cases) and fiber-optical bronchoscopy (1 case). MALT lymphoma is the most frequent pathologicsubtype. Majority of patients are diagnosed and treated by surgical resection. The prognosis isacceptable.

Ligand Size Effect on PdLn Oxidative Addition with Aryl Bromide： A DFT Study

The process and mechanism of the ligand volume controlled Pd（PR3）2 （PR3=PH3, PMe3, and PtBu3） oxidative addition with aryl bromide were investigated, using density functional theory method with the conductor-like screening model. Association pathway and dissocia-tion pathway were investigated by the comparison of several energies. The cleavage energy of Pd（PR3）2 complex was calculated, as well as the oxidative addition reaction barrier energy of Pd（PR3）n （n=1,2） with aryl bromide in N,N-dimethylformamide solvent. This study proved that the ligands volume possessed a great impact on the mechanism of oxidative addition： less bulky ligand palladium associated with aryl bromide via two donor ligands,but larger bulky ligand palladium coordinated via monoligand.

Local Bifurcation of a Thin Rectangle Plate with the Friction Support Boundary

The dynamical equations of a thin rectangle plate subjected to the friction support boundary and its plane force are established in this paper. The local bifurcation of this system is investigated by using L S method and the singularity theory. The Z 2 bifurcation in non degenerate case is discussed. The local bifurcation diagrams of the unfolding parameters and the bifurcation response characters referred to the physical parameters of the system are obtained by numerical simulation. The results of the computer simulation are coincident with the theoretical analysis and experimental results.

Electronic Structure Research on Lattice Stability of V, Nb, and Ta by Density Functional Theory

The difference of energy and electronic structure of V, Nb, and Ta in different crystalline structures were investigated by different methods in density functional theory （DFT）. Lattice constants, total energies, and densities of states of these metals were calculated using the plane-wave pseudopotential method in DFT. Results were compared with those of projector augmented wave method, CALPHAD method, and experiments. Total energy and electronic structure analyses showed that valence electrons mostly transferred from s to p or d state, changing obviously with both the crystal structure and the elemental period number from V to Ta and leading to stronger cohesion, higher cohesive energy and more stable lattice of heavier metals.

Stability analysis for nonlinear multi-variable delay perturbation problems

This paper discusses the stability of theoretical solutions for nonlinear multi-variable delay perturbation problems (MVDPP) of the form x′(t)=f(x(t),x(t-τ 1(t)),...,x(t-τ m(t)),y(t),y(t-τ 1(t)),...,y(t-τ m(t))), and εy′(t)=g(x(t),x(t-τ 1(t)),...,x(t-τ m(t)),y(t),y(t-τ 1(t)),...,y(t-τ m(t))), where 0<ε1. A sufficient condition of stability for the systems is obtained. Additionally we prove the numerical solutions of the implicit Euler method are stable under this condition.

Application of response surface methodology(RSM) for optimization of leaching parameters for ash reduction from low-grade coal

Coal is the world＇s most abundant energy source because of its abundance and relatively low cost. Due to the scarcity in the supply of high-grade coal, it is necessary to use low-.grade coal for fulfilling energy demands of modern civilization. However, due to ItS high ash and moisture content, low-grade coal exerts the substantial impact on their consumption like pyrolysis, liquefaction, gasification and combus- tion process. The present research aimed to develop the efficient technique for the production of clean coal by optimizing the operating parameters with the help of response surface methodology. The effect of three independent variables such as hydrofluoric acid （HF） concentration （10-20% by vo!ume ）,. temper- ature （60-100 ~C）, and time （90-180 min）, for ash reduction from the low-grade coal was Investigated.. A quadratic model was proposed to correlate the independent variables for maximum ash reduction at the optimum process condition by using central composite design （CC.D）method. The study reveals that HF concentration was the most effective parameter for ash reduction in comparison with time and temper- ature. It may be due to the higher F-statistics value for HF concentration, which effects to large extent of ash reduction. The characterization of coal was evaluated by Fourier transform infrared spectroscopy （FTIR） analysis and Field-emission scanning electron microscopy with energy-dispersive X-ray （FESEM- EDX） analysis for confirmation of the ash reduction.

Natural environment suitability for human settlements in China based on GIS

With the degeneration of environment and acceleration of urbanization,human environment has attracted great attention worldwide.This paper sets up the Human Settlements Environment Index(HEI) model and evaluates the natural environment suitability for Human Settlements in China based on GIS technology.The results show that the HEI of China decreases from southeast to northwest in general,HEI is significantly correlated with population density at grid size and the correlation coefficient(r) between them reaches 0.93,which indicates that natural environment suitability for Human Settlements has a significant influence on population distribution.Most people in China mainly concentrate in areas with high natural environment suitability.The total suitable area is 430.47×104 km2,which accounts for nearly 45% of the total land area in China,while the proportion of people living in the area reaches 96.56%.With a population density of 18 people per square kilometer,the critical area is the transitional region for people to live in China.The critical area covers 225.11×104 km2 with a population of 41.12 million.The non-suitable area covers 304.42×104 km2 with a population of only 2.49 million.

A risk-based methodology for the optimal placement of hazardous gas detectors

Hazardous gas detection systems play an important role in preventing catastrophic gas-related accidents in process industries. Even though effective detection technology currently exists for hazardous gas releases and a majority of process installations have a large number of sensitive detectors in place, the actual operating performance of gas detection systems still does not meet the expected requirements. In this paper, a riskbased methodology is proposed to optimize the placement of hazardous gas detectors. The methodology includes three main steps, namely, the establishment of representative leak scenarios, computational fluid dynamics(CFD)-based gas dispersion modeling, and the establishment of an optimized solution. Based on the combination of gas leak probability and joint distribution probability of wind velocity and wind direction, a quantitative filtering approach is presented to select representative leak scenarios from all potential scenarios. The commercial code ANSYS-FLUENT is used to estimate the consequence of hazardous gas dispersions under various leak and environmental conditions. A stochastic mixed-integer linear programming formulation with the objective of minimizing the total leak risk across all representative leak scenarios is proposed, and the greedy dropping heuristic algorithm(GDHA) is used to solve the optimization model. Finally, a practical application of the methodology is performed to validate its effectiveness for the optimal design of a gas detector system in a high-sulfur natural gas purification plant in Chongqing, China. The results show that an appropriate number of gas detectors with optimal cost-effectiveness can be obtained, and the total leak risk across all potential scenarios can be substantially reduced. This methodology provides an effective approach to guide the optimal placement of pointtype gas detection systems involved with either single or mixed gas releases.