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61.
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
62.
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
63.
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
64.
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
65.
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
66.
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
67.
68.
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
69.
Turkey has a great number of hazelnut trees that possess nutritious components. However, only the inside part of the hazelnut is used as a nutrient, while the rest of it is waste. This study suggests that the waste parts of the Turkish hazelnut could be used as a natural dye for dyeing textile fabrics. The dyeing properties of the leaves, coat, shell and dice of the hazelnut were studied on wool, cotton and viscose fabric by using three different mordants: copper sulphate, iron sulphate and aluminium sulphate. The selected dyed fibre sample surfaces were observed using a scanning electron microscope. The colour strength (K/S), light, washing, rubbing, and perspiration fastness levels of the dyed fabrics were investigated. The experimental natural dyeing results indicate that waste hazelnut‐based products can be used as a natural dye for textile coloration. 相似文献
70.
Olusola Bamisile Mustapha Mukhtar Nasser Yimen Qi Huang Olamide Olotu Victor Adebayo Mustafa Dagabsi 《International Journal of Hydrogen Energy》2021,46(52):26272-26288
CO2 based power and refrigeration cycles have been developed and analyzed in different existing studies. However, the development of a CO2 based comprehensive energy system and its performance analysis have not been considered. In this study, the integration of a CO2 based solar parabolic trough collector system, a supercritical CO2 power cycle, a transcritical CO2 power cycle, and a CO2 based cascade refrigeration system for hydrogen production and multigeneration purpose is analyzed thermodynamically. This study aims to analyze and compare the difference in the thermodynamic performance of comprehensive energy systems when CO2 is used as the working fluid in all the cycles with a system that uses other working fluids. Therefore, two comprehensive energy systems with the same number of subsystems are designed to justify the comparison. The second comprehensive energy system uses liquid potassium instead of CO2 as a working fluid in the solar parabolic trough collector and a steam cycle is used to replace the transcritical CO2 power cycle. Results of the energy and exergy performance analysis of two comprehensive energy systems showed that the two systems can be used for the multigeneration purpose. However, the use of a steam cycle and potassium-based solar parabolic trough collector increases the comprehensive energy systems’ overall energy and exergy efficiency by 41.9% and 26.7% respectively. Also, the use of liquid potassium as working fluid in the parabolic trough collectors increases the absorbed solar energy input by 419 kW and 2100 kW thereby resulting in a 23% and 90.7% increase in energetic and exergetic efficiency respectively. The carbon emission reduction potential of the two comprehensive energy systems modelled in this study is also analyzed. 相似文献