A connection rule for alpha-carbon coarse-grained elastic network models using chemical bond information

A sparser but more efficient connection rule (called a bond-cutoff method) for a simplified alpha-carbon coarse-grained elastic network model is presented. One of conventional connection rules for elastic network models is the distance-cutoff method, where virtual springs connect an alpha-carbon with all neighbor alpha-carbons within predefined distance-cutoff value. However, though the maximum interaction distance between alpha-carbons is reported as 7 angstroms, this cutoff value can make the elastic network unstable in many cases of protein structures. Thus, a larger cutoff value (>11 angstroms) is often used to establish a stable elastic network model in previous researches. To overcome this problem, a connection rule for backbone model is proposed, which satisfies the minimum condition to stabilize an elastic network. Based on the backbone connections, each type of chemical interactions is considered and added to the elastic network model: disulfide bonds, hydrogen bonds, and salt-bridges. In addition, the van der Waals forces between alpha-carbons are modeled by using the distance-cutoff method. With the proposed connection rule, one can make an elastic network model with less than 7 angstroms distance cutoff, which can reveal protein flexibility more sharply. Moreover, the normal modes from the new elastic network model can reflect conformational changes of a given protein better than ones by the distance-cutoff method. This method can save the computational cost when calculating normal modes of a given protein structure, because it can reduce the total number of connections. As a validation, six example proteins are tested. Computational times and the overlap values between the conformational change and infinitesimal motion calculated by normal mode analysis are presented. Those animations are also available at UMass Morph Server (http://biomechanics.ecs.umass.edu/umms.html).     

Directed test suite augmentation: an empirical investigation

Test suite augmentation techniques are used in regression testing to identify code elements in a modified program that are not adequately tested and to generate test cases to cover those elements. A defining feature of test suite augmentation techniques is the potential for reusing existing regression test suites. Our preliminary work suggests that several factors influence the efficiency and effectiveness of augmentation techniques that perform such reuse. These include the order in which target code elements are considered while generating test cases, the manner in which existing regression test cases and newly generated test cases are used, and the algorithm used to generate test cases. In this work, we present the results of two empirical studies examining these factors, considering two test case generation algorithms (concolic and genetic). The results of our studies show that the primary factor affecting augmentation using these approaches is the test case generation algorithm utilized; this affects both cost and effectiveness. The manner in which existing and newly generated test cases are utilized also has a substantial effect on efficiency and in some cases a substantial effect on effectiveness. The order in which target code elements are considered turns out to have relatively few effects when using concolic test case generation but in some cases influences the efficiency of genetic test case generation. The results of our first study, on four relatively small programs using a large number of test suites, are supported by our second study of a much larger program available in multiple versions. Together, the studies reveal a potential opportunity for creating a more cost‐effective hybrid augmentation approach leveraging both concolic and genetic test case generation techniques, while appropriately utilizing our understanding of the factors that affect them. Copyright © 2014 John Wiley & Sons, Ltd.     

Friction stir butt welding of A5052-O aluminum alloy plates

Friction stir butt welding (FSW) between A5052-O aluminum alloy plates with a thickness of 2 mm was performed.The rotation speeds of the welding tool were 2000 and 3000 r/min,respectively.The traverse speed was ranged from 100 mm/min to 900 mm/min.The defect-free welds with the very smooth surface morphology were successfully obtained,except for at the welding condition of 3000 r/min and 100 mm/min.The onion ring structure was observed in the friction-stir-welded zone (SZ) at the condition of 2000 r/min and 100 mm/min.For all the welding conditions,the grain size of the SZ was smaller than that of the base metal,and was decreased with the decrease of the tool rotation speed and with the increase of the tool traverse speed.The stir zone exhibited higher average hardness than the base metal.The decrease of the tool rotation speed and the increase of the tool traverse speed resulted in the increase in the average hardness of the SZ.The tensile strength of the FSWed plates was similar to that of the base metal,except for at the welding condition of 3000 r/min and 100 mm/min.The total elongation of the FSWed plates was lower than that of the base metal.     

An experimental evaluation of a residential-sized evaporatively cooled condenser

In this paper, the performance of an innovative evaporatively cooled condenser is compared with that of a conventional air-cooled condenser for a split heat pump system. The system was tested in an environmentally controlled test chamber that was able to simulate test conditions as specified by ASHRAE Standard 116. Tests to optimize refrigerant charge and short tube restrictor size were conducted using refrigerant HCFC-22. The wheel rotation speed of the evaporative condenser was also optimized experimentally to maximize the coefficient of performance. Using these optimum parameters, steady state and cyclic performance tests were conducted. The experimental results showed that the evaporative condenser has a higher capacity than the air-cooled condenser by 1.8 to 8.1%, a higher COP by 11.1 to 21.6%, and a higher SEER by 14.5%.     

Kinetics and mechanisms of DMSO (dimethylsulfoxide) degradation by UV/H(2)O(2) process

The objective of this study was to elucidate the degradation pathways of dimethylsulfoxide (DMSO) during its mineralization caused by UV/H(2)O(2) treatment. In order to accomplish this, we measured the concentration time-profiles of DMSO and its degradation intermediates during the UV/H(2)O(2) treatment. In addition, we proposed a kinetic model that could account for the degradation pathways of DMSO during its UV/H(2)O(2) treatment. The results show that the degradation of DMSO by the UV/H(2)O(2) treatment can be classified into two major pathways, and this is supported by both the analysis of the intermediates and total organic carbon (TOC) measurements. Firstly, DMSO was degraded into sulfate (SO(4)(2-)) through the formation of methansulfinate (CH(3)SO(2)(-)) and methansulfonate (CH(3)SO(3)(-)) as sulfur-containing intermediates. One of the two carbon constituents of DMSO was highly resistant to mineralization, due to the formation of methansulfonate, which reacted very slowly with (.-)OH k = 0.8 x 10(7) M(-1)s(-1)). Secondly, the other carbon constituent of DMSO was relatively easily mineralized through the formation of formaldehyde (HCHO) and formate (HCO(2)(-)) as non-sulfur-containing intermediates. The kinetic model proposed in this study for the degradation of DMSO by (.-)OH in the UV/H(2)O(2) process was able to successfully predict the patterns of concentration time-profiles of all components during the UV/H(2)O(2) treatment of DMSO.     

Corrosion and inhibition process of carbon steel in LiBr-H2O solution

Journal of Mechanical Science and Technology - Lithium bromide (LiBr)-H2O triple-effect absorption chillers are supposed to have a much higher carbon steel corrosion rate under high temperature...     

Etching characteristics of thin SiON films using a liquefied perfluorocarbon precursor of C6F12O with a low global warming potential

Perfluorocarbon gas is widely used in the semiconductor industry. However, perfluorocarbon has a negative effect on the global environment owing to its high global warming potential (GWP) value. An alternative solution is essential. Therefore, we evaluated the possibility of replacing conventional perfluorocarbon etching gases such as CHF₃ with C₆F₁₂O, which has a low GWP and is in a liquid state at room temperature. In this study, silicon oxynitride (SiON) films were plasma-etched using inductively coupled CF₄ +C₆F₁₂O+O₂ mixed plasmas. Subsequently, the etching characteristics of the film, such as etching rate, etching profile, selectivity over Si, and photoresist, were investigated. A double Langmuir probe was used and optical emission spectroscopy was performed for plasma diagnostics. In addition, a contact angle goniometer and x-ray photoelectron spectroscope were used to confirm the change in the surface properties of the etched SiON film surface. Consequently, the etching characteristics of the C₆F₁₂O mixed plasma exhibited a lower etching rate, higher SiON/Si selectivity, lower plasma damage, and more vertical etched profiles than the conventional CHF₃ mixed plasma. In addition, the C₆F₁₂O gas can be recovered in the liquid state, thereby decreasing global warming. These results confirmed that the C₆F₁₂O precursor can sufficiently replace the conventional etching gas.     

地铁站内烟气流动特性和消防安全

介绍了地铁站内烟气流动和控制的试验和数值研究。在三个真正地铁站内利用甲醇油池火作为燃料进行了试验，用所获得数据来验证地铁站火灾数值模型，并进一步检验其烟控系统的性能。在站内使用了制量烟气流动模型，再现了最简单条件下每个站点的试验结果，然后把结果跟其他试验条件下的试验结果进行了比较。最后，用模型预测更复杂火灾的烟气流动情况。另外，还讨论了地铁系统的有效设计和火灾安全设施的正常运作情况。通过限制内饰面材料的燃烧性能或者安装自动喷淋系统都可以有效控制热释放速率，且在站点两端开设逃生路线、站台和地铁隧道直接卷帘的正常启动等可有效保证安全疏散。     

Preparation and properties of poly(urethane acrylate) (PUA) and tetrapod ZnO whisker (TZnO‐W) composite films

Tetrapod zinc oxide whiskers (TZnO‐Ws) were successfully synthesized via a thermal oxidation method and confirmed using Fourier transform infrared spectroscopy, X‐ray diffraction and scanning electron microscopy. A series of poly(urethane acrylate) (PUA)/TZnO‐W composite films with various TZnO‐W contents were prepared via a UV curing method and their physical properties were investigated to understand their possible use as packaging materials. The morphological, thermal, mechanical, antibacterial and barrier properties of the PUA/TZnO‐W composite films were interpreted as a function of TZnO‐W content. The thermal stability, barrier properties and antibacterial properties of the composite films, which were strongly dependent upon their chemical and morphological structure, were enhanced as the TZnO‐W content increased. The oxygen transmission rate and water vapor transmission rate decreased from 614 to 161 cm³ m^?2 per day and 28.70 to 28.16 g m^?2 per day, respectively. However, the mechanical strength of the films decreased due to the low interfacial interaction and poor dispersion with high TZnO‐W loading. The enhanced barrier properties and good antibacterial properties of the PUA/TZnO‐W composite films indicate that these materials are potentially suitable for many packaging applications. However, further studies are needed to increase the compatibility of polymer matrix and filler. © 2012 Society of Chemical Industry