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81.
Drugs and other chemical compounds are often modeled as polygonal
shapes, where each vertex represents an atom
of the molecule, and covalent bonds between atoms are represented by edges between
the corresponding vertices. This polygonal shape derived from a chemical
compound is often called its molecular graph, and can be a
path, a tree, or in general a graph. An indicator defined over this molecular graph,
the Wiener index, has been shown to be strongly correlated to various
chemical properties of the compound.
The Wiener index conjecture for trees states that for any integer n (except for
a finite set), one can find a tree with Wiener index n.
This conjecture has been open for quite some time, and many authors have presented incremental progress
on this problem. In this paper we present further progress towards proving this conjecture—through
the design of efficient algorithms, we show that enumerating all possible
trees to verify this conjecture (as done by all the previous approaches) is not necessary,
but instead searching in a small special family
of trees suffices, thus achieving the first polynomial (in n) time algorithm to verify the
conjecture up to integer n.
More precisely, we
(i) present an infinite family of trees and prove various properties of these trees,
(ii) show that a large number of integers, up to at least 108
(compared with the previous best 104) are representable as Wiener indices of trees in this
succinct family,
(iii) provide several efficient algorithms for computing trees with given Wiener indices, and
(iv) implement our algorithms and experimentally show that their performance is asymptotically
much better than their theoretical worst-case upper bound. 相似文献
82.
In traditional approaches for clustering market basket type data, relations among transactions are modeled according to the items occurring in these transactions. However, an individual item might induce different relations in different contexts. Since such contexts might be captured by interesting patterns in the overall data, we represent each transaction as a set of patterns through modifying the conventional pattern semantics. By clustering the patterns in the dataset, we infer a clustering of the transactions represented this way. For this, we propose a novel hypergraph model to represent the relations among the patterns. Instead of a local measure that depends only on common items among patterns, we propose a global measure that is based on the cooccurences of these patterns in the overall data. The success of existing hypergraph partitioning based algorithms in other domains depends on sparsity of the hypergraph and explicit objective metrics. For this, we propose a two-phase clustering approach for the above hypergraph, which is expected to be dense. In the first phase, the vertices of the hypergraph are merged in a multilevel algorithm to obtain large number of high quality clusters. Here, we propose new quality metrics for merging decisions in hypergraph clustering specifically for this domain. In order to enable the use of existing metrics in the second phase, we introduce a vertex-to-cluster affinity concept to devise a method for constructing a sparse hypergraph based on the obtained clustering. The experiments we have performed show the effectiveness of the proposed framework. 相似文献
83.
This study presents the possibility of the power flattening in the ARIES-RS breeder reactor using mixed (Th,U)C or (Th,U)N fuels. Two different types of mixing, namely, homogeneous mixing (HM) and linear mixing (LM) were used to investigate the uniformity of fission power distribution through the fuel zone. In HM, fraction of uranium content were kept constant in all rows of the fuel zone whereas, in LM the fraction of the uranium were linearly increased from the first to last fuel row in the fuel zone. Neutron transport calculations were performed with the aid of the SCALE4.3 system by solving the Boltzmann transport equation with the XSDRNPM code in 238 neutron groups and a S8–P3 approximation. Flat fission power distribution was maintained successfully for the blanket using linearly mixed fuels. However, the fission density profile was not uniform in the blanket with homogeneously mixed fuels. It decreased exponentially form the 1st to 10th fuel row. 相似文献
84.
Asif Hussain Khoja Arslan Mazhar Faisal Saleem Muhammad Taqi Mehran Salman Raza Naqvi Mustafa Anwar Sehar Shakir Nor Aishah Saidina Amin Muhammad Bilal Sajid 《International Journal of Hydrogen Energy》2021,46(29):15367-15388
The catalyst has a significant role in gas processing applications such as reforming technologies for H2 and syngas production. The stable catalyst is requisite for any industrial catalysis application to make it commercially viable. Several methods are employed to synthesize the catalysts. However, there is still a challenge to achieve a controlled morphology and pure catalyst which majorly influences the catalytic activity in reforming applications. The conventional methods are expansive, and the removal of the impurities are major challenges. Nevertheless, it is not straightforward to achieve the desired structure and stability. Therefore, significant interest has been developed on the advanced techniques to take control of the physicochemical properties of the catalyst through non-thermal plasma (NTP) techniques. In this review, the systematic evolution of the catalyst synthesis using NTP technique is elucidated. The emerging DBD plasma to synthesized and effective surface treatment is reviewed. DBD plasma synthesized catalyst performance in reforming application for H2 and syngas production is summarised. Furthermore, the status of DBD plasma for catalyst synthesis and proposed future avenues to design environmentally suitable and cost-effective synthesis techniques are discussed. 相似文献
85.
Evaluation of damage to light structures erected on a fill material rich in expansive soil 总被引:2,自引:0,他引:2
Mustafa Ozer Resat Ulusay Nihat Sinan Isik 《Bulletin of Engineering Geology and the Environment》2012,71(1):21-36
The paper reports a study of the cause of defects in light structures and the toppling of a wall constructed on a fill material
rich in Ankara clay. Laboratory tests were carried out on vertical and horizontal samples from boreholes and a trial pit was
excavated near the damaged structures. The results showed that in the vicinity of the toppled wall, swelling pressures in
the horizontal direction were greater than those measured in the vertical direction. The swelling properties of the fill material
were higher than those of original Ankara clay as determined previously by other investigators, suggesting that breakdown
of the cementing bonds and a change in the fabric are the main factors affecting the swelling pressure of disturbed and compacted
expansive soils. The calculations to predict uplift showed a good agreement with the observations in the damaged structures.
It is concluded that swelling was the main cause of the damage to the light structures at the study site and resulted from
the highly expansive nature of the fill material, poor drainage, the semi-arid climate, poor construction methods and ineffective
precautions. Some recommendations for minimizing the effects of swelling at the study site are briefly outlined. 相似文献
86.
This paper introduces a new model for robot behavior categorization. Correlation based adaptive resonance theory (CobART) networks are integrated hierarchically in order to develop an adequate categorization, and to elicit various behaviors performed by the robot. The proposed model is developed by adding a second layer CobART network which receives first layer CobART network categories as an input, and back-propagates the matching information to the first layer networks. The first layer CobART networks categorize self-behavior data of a robot or an object in the environment while the second layer CobART network categorizes the robot's behavior with respect to its effect on the object. Experiments show that the proposed model generates reasonable categorization of behaviors being tested. Moreover, it can learn different forms of the behaviors, and it can detect the relations between them. In essence, the model has an expandable architecture and it contains reusable parts. The first layer CobART networks can be integrated with other CobART networks for another categorization task. Hence, the model presents a way to reveal all behaviors performed by the robot at the same time. 相似文献
87.
88.
Andreas Haider Michael Reitberger Jürgen Leßlhumer Bernhard Plank Ulrich Müller 《Holz als Roh- und Werkstoff》2014,72(6):815-823
This article deals with the differences in the long-term durability and thermal stability under load of terrace deckings from various materials. The tested materials were deckings made of wood, thermally modified timber (TMT), and wood–polymer–composites (WPC). For the determination of the test temperatures for component testing according to EN 310, the surface temperatures of the decks during a normal hot summer day were measured. A cyclic test according to EN 321 was applied to all decking materials. Afterwards the component testing was repeated. All wooden samples reveal considerable cracks, some were twisted, and few were even broken. In particular regarding the optical appearance, wood decks show advantages against the TMT decks. Some WPC decks show very fine cracks on the face, which were additionally analyzed by means of X-ray computed tomography (CT). Except for the WPC deck with higher wood content, no WPC deck revealed significant changes after the cyclic test. The CT analysis was also suitable to find cracks inside the materials and illustrate them. Thus, the whole damage inside a sample could be characterized by calculating a kind of error pattern. No considerable cracks or failures could be observed on the WPC decks. 相似文献
89.
Cafer Saka Mustafa Salih Eygi̇ Asım Balbay 《International Journal of Hydrogen Energy》2021,46(5):3876-3886
Inorganic acids such as hydrochloric acid (HCl), nitric acid (HNO3) and sulphuric acid (H2SO4) are generally used in the acid modification of clays. Here, CoB catalyst was synthesized on the acetic acid-activated kaolin support material (CH3COOH -kaolin- CoB) with an alternative approach. This prepared catalyst, firstly, was used to catalyze the hydrolysis of NaBH4 (NaBH4-HR). The structure of the raw kaolin, kaolin-CH3COOH, and CH3COOH-kaolin-CoB samples were characterized by X-ray diffraction spectroscopy (XRD), Fourier transforms infrared spectroscopy (FTIR), scanning electron microscope (SEM), and nitrogen adsorption. At the same time, this catalyst performance was examined by Co loading, NaBH4 concentration, NaOH concentration, temperature and reusability parameters. The end times of this hydrolysis reaction using raw kaolin-CoB and CH3COOH-kaolin-CoB were found to be approximately 140 and 245 min, respectively. The maximum hydrogen generation rates (HGRs) obtained at temperatures 30 °C and 50 °C were 1533 and 3400 mL/min/gcatalyst, respectively. At the same time, the activation energy was found to be 49.41 kJ/mol. 相似文献
90.
Syed Altan Haider Muhammad Sajid Saeed Iqbal 《International Journal of Hydrogen Energy》2021,46(2):1671-1681
The focus of this study is the use of Machine Learning methods to forecast Solar Hydrogen production potential for the Islamabad region of Pakistan. For this purpose, we chose a Photovoltaic-Electrolytic (PV-E) system to forecast electricity and, hence, hydrogen production. The weather data used for forecasting and simulation were recorded with precise meteorological instruments stationed in Islamabad, over the course of 13 and a half months. Out of the three tested algorithms, Prophet performs the best with Mean Absolute Percentage Error of 3.7%, forecasting a daily average Hydrogen production of 93.3 × 103 kg/Km2. Although, the forecast in this study is made for the month of August and September, during which the local season moves towards winter, this study demonstrates solar hydrogen production, as a green energy source, has a tremendous potential in this region. 相似文献