基于Fisher 准则和最大熵原理的SVM核参数选择方法

针对支持向量机(SVM)核参数选择困难的问题,提出一种基于Fisher准则和最大熵原理的SVM核参数优选方法.首先,从SVM分类器原理出发,提出SVM核参数优劣的衡量标准;然后,根据此标准利用Fisher准则来优选SVM核参数,并引入最大熵原理进一步调整算法的优选性能.整个模型采用粒子群优化算法(PSO)进行参数寻优.UCI标准数据集实验表明了所提方法具有良好的参数选择效果,优选出的核参数能够使SVM具有较高的泛化性能.     

大型博览中心供配电系统设计

以苏州国际博览中心为例,介绍大型博览中心项目供配电系统供电电源、变配电所的设置、配电方式及线路敷设方式等设计要点。     

A computational study of adsorption H2S gas on the surface of the pristine,Al&P-doped armchair and zigzag BNNTs

Density function theory is used to study the H₂S adsorption on the surface of pristine, Al-, P- and Al&P- doped (4, 4) armchair and (8, 0) zigzag BNNTs. All considered different models for H₂S adsorption on the exterior and interior surface of nanotube are optimized by using B3LYP/6-31G (d, P) level of theory. The adsorption energy values (E_ads) of the B-I, B-II,C-I, D-I, D-II, F-I, F-II and H-II models are negative, while the E_ads values for the A-III, B-III, C-III, D-III, E-III, F-III, G-III and H-III models are positive. On the other hand, Al, P and Al&P doped in all models increase significantly the adsorption energy of H₂S on the surface of BNNTs, and so the selectivity of nanotube for adsorbing and making a sensor of H₂S increase significantly from original state. The positive values of the charge transfer parameters (ΔN) and more values of the electronic chemical potentials of H₂S gas for all studied models demonstrate that H₂S gas in this system has a donor electron effect on the nanotube. The MEP results display that a low charge transfer occurs from H₂S gas toward nanotube, resulting in a weak ionic bonding in the BNNTs’ surface.     

The direct,one-step process for synthesis of dimethyl ether from syngas. III. DME as a chemical feedstock

In Parts I & II of this Series, we illustrated the process research studies on a new, trendsetting indirect syngas conversion process, the direct, one-step LPDME^tm process, which is now a shining example of “dual catalysis” or “cooperative/adaptive” catalysis and also of thermodynamic/kinetic coupling in series-parallel reactions.

In this part III, we take a look at several processes on the research and pilot scale that employ methanol and DME as chemical feedstocks for further conversion to value-added chemicals. A most rational and cogent argument for the use of DME as a feedstock is that the unit production cost of DME from the direct, one-step DME processes, most notably the LPDME^tm process, can be lower than methanol (from LPMeOH^tm), on a methanol-equivalent basis. DME also has inherently more benign physical and chemical properties, contains 1 less mole of water, and results in a substantially similar product distribution, as methanol, for the methanol-to-gasoline (MTG) and methanol-to-olefins (MTO) process. DME can also be converted to several other important chemicals; some of these include dimethoxymethane, dimethoxyethane, methylal, formaldehyde, acetic acid, methyl acetate, and polyoxymethylene ethers. In this report, we offer a critical assessment of the current status of these processes and a projected path to commercialization. Considering the trendsetting and impactful nature of DME as a chemical entity and as a chemical feedstock, along with its “free” cost, we are of the opinion that the future of DME, and of its chemical conversions, as so-called “DME economy”, is very bright.     

利用Revit软件进行建筑电气设计出图的分析

通过在Revit MEP软件实际工程项目中的运用,针对软件本身目前存在的问题及功能局限,浅析Revit软件在建筑电气专业上完成具体施工图绘制的可行性。     

Interaction of hydrogen sulfide with the pristine and B&N-doped beryllium oxide nanotube: DFT study

ABSTRACT

In this study, hydrogen sulfide interaction with pristine, B-, N-, and B&N atom-doped beryllium oxide nanotube (BeONTs) is investigated by the density functional theory (DFT) method. At the first step, we considered different configuration models for the adsorption of H₂S on the surface of nanotube and then we selected 12 stable models for this study. The structures of all selected models are optimized and the quantum properties, thermodynamic parameters, natural bond orbitals (NBO), reduced density gradient (RDG), molecular electrostatic potential (MEP), and atom in molecule (AIM) parameters are calculated at the cam–B3LYP level of theory with 6–31G (d) base set. The obtained E_ads for the exterior surface of nanotube is exothermic and is in the range –3.15 to –28.34?Kcal mol^–1, and that for the interior surface is endothermic and is in the range 19.17 to 27.17?kcal mol^–1. The gap energy for pure, B-doped, N-doped, and B&N-doped BeONTs is 10.11, 10.03 (α spin), 10.13 (α spin), and 9.35?eV, respectively. The results of thermodynamic parameters, such as ΔG and ΔH values for the adsorption of H₂S, on the surface of B-doped BeONTs are more negative than other models and favorable in thermodynamic approach. The NBO, MEP, NMR, and HOMO–LUMO results confirm that the electron charge transfer occurs from H₂S molecule toward BeONTs, as a result the bonding type of H₂S?…?BeONTs is weak ionic.     

XIV. Yeast sequencing reports. A 43·5 kb segment of yeast chromosome XIV,which contains MFA2, MEP2, CAP/SRV2, NAM9, FKB1/FPR1/RBP1, MOM22 and CPT1, predicts an adenosine deaminase gene and 14 new open reading frames

A 43,481 bp fragment from the left arm of chromosome XIV of Saccharomyces cerevisiae was sequenced. A gene for tRNA^phe and 23 non-overlapping open reading frames (ORFs) were identified, seven of which correspond to known yeast genes: MFA2, MEP2, CAP/SRV2, NAM9, FKB1/FPR1/RBP1, MOM22 and CPT1. One ORF may correspond to the yet unindentified yeast adenosine deaminase gene. Among the 15 other ORFs, four exhibit known signatures, which include a protein tyrosine phosphatase, a cytoskeleton-associated protein and two ATP-binding proteins, four have similarities with putative proteins of yeast or proteins from other organisms and seven exibit no significant similarity with amino acid sequences described in data banks. One ORF is identical to yeast expressed sequence tags (EST) and therefore corresponds to an expressed gene. Six ORFs present similarities to human dbESTs, thus identifying motifs conserved during evolution. Nine ORFs are putative transmembrane proteins. In addition, one overlapping and three antisense ORFs, which are not likely to be functional, were detected. The sequence has been deposited in the EMBL data bank under Accession Number Z46843.     

面向跨企业多方协同应用的Web服务安全模型

现有的Web服务安全工具仅提供单个服务的安全策略配置功能,忽略了业务流程层面的安全需求。为此,提出一种面向跨企业多方协同应用的Web服务安全模型,将Web服务安全建模、部署与监控过程,融合到企业业务流程管理过程中。在此基础上构造基于Secure-WSCDL的建模工具、转换工具和监控工具,实现SOA架构下业务模型与安全建模在软件工程生命周期中的同步。通过简化的国际贸易进出口流程实例,验证了该模型与相应工具的有效性。     

Further Insight into Crystal Structures of Escherichia coli IspH/LytB in Complex with Two Potent Inhibitors of the MEP Pathway: A Starting Point for Rational Design of New Antimicrobials

IspH, also called LytB, a protein involved in the biosynthesis of isoprenoids through the methylerythritol phosphate pathway, is an attractive target for the development of new antimicrobial drugs. Here, we report crystal structures of Escherichia coli IspH in complex with the two most potent inhibitors: (E)-4-mercapto-3-methylbut-2-en-1-yl diphosphate (TMBPP) and (E)-4-amino-3-methylbut-2-en-1-yl diphosphate (AMBPP) at 1.95 and 1.7 Å resolution, respectively. The structure of the E. coli IspH:TMBPP complex exhibited two conformers of the inhibitor. This unexpected feature was exploited to design and evolve new antimicrobial candidates in silico.