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Guin, Mridula,Patwari, G. Naresh,Karthikeyan, S.,Kim, Kwang S. Royal Society of Chemistry 2009 Physical chemistry chemical physics Vol.11 No.47
<P>The IR-UV double resonance spectroscopy of a complex between phenylacetylene and 1,3,5-triazine reveals that the acetylene C–H group of phenylacetylene is minimally perturbed due to its interaction with 1,3,5-triazine. Further, the IR spectrum clearly indicates that 1,3,5-triazine primarily interacts with π-electron density of the benzene ring in phenylacetylene. Geometries obtained at the DFT/MO6-2X and MP2/aug-cc-pVDZ levels, combined with highly accurate energy calculations at the complete basis set (CBS) limit of CCSD(T), establish formation of the displaced π-stacked heterodimer between phenylacetylene and 1,3,5-triazine.</P> <P>Graphic Abstract</P><P>The infrared spectrum in the acetylenic C–H stretching region, in combination with high-level <I>ab initio</I> calculations, reveals the formation of a π-stacked complex between phenylacetylene and 1,3,5-triazine. <IMG SRC='http://pubs.rsc.org/services/images/RSCpubs.ePlatform.Service.FreeContent.ImageService.svc/ImageService/image/GA?id=b911640k'> </P>
Effect of Catalyst Pore Structure on Effective Diffusivity
Guin, James A,Rhee, Young Woo 한국화학공학회 1994 NICE Vol.12 No.2
The effective diffusivity of the catalyst was experimentally measured in both octane-decane and polystyrene-chloroform systems for comparison with effects identified in the coal liquefaction model work. The diffusivity data were in good agreement with the theoretical solution and their reproducibility was satisfactory. In both experimental systems, the effective diffitsivity was strongly dependent upon the ratio of diffusing species to catalyst pore size. When the steric exclusion-hydrodynamic drag theory was applied, the tortuosity significantly varied with the ratio of diffusing molecule to catalyst pore size. Using the diffusivity data of unimodal catalysts, an empirical equation relating the size ratio to the restrictive factor was derived to evaluate the diffusivity data of bimodal catalysts.
Modeling of Coal Liquefaction with Hindered Diffusion
Guin, James A,Rhee, Young Woo 한국화학공학회 1993 NICE Vol.11 No.5
A simple model taking into account most important aspects of catalyst properties and reaction was developed to interpret a maximal point in catalyst activity observed using unimodal catalysts in coal-tetralin reactions. The model was found to be highly applicable to the prediction of catalyst activity and the maximal point in catalyst activity could be explained in terms of the trade-off between the hindered diffusion and surface area.
Preparation of Alumina Catalyst Supports and NiMo/Al2O3 Catalysts
Guin, James A,Rhee, Young Woo 한국화학공학회 1993 NICE Vol.11 No.5
Several alumina catalysts were prepared to investigate effects of catalyst preparation variables on pore structure, including sintering time and temperature, acid type, and fiber type and loading. Each catalyst was characterized with a porosimeter and sorptomeler in terms of pore size distribution, average pore diameters, pore volumes, densities and surface area. Bimodal NiMo catalysts were effectively prepared without Losing surface area by using a combined method of coextrusion and fiber incorporation.
Do N-heterocyclic aromatic rings prefer π-stacking?
Guin, Mridula,Patwari, G. Naresh,Karthikeyan, S.,Kim, Kwang S. The Royal Society of Chemistry 2011 Physical chemistry chemical physics Vol.13 No.13
<P>The IR-UV double resonance spectroscopy of phenylacetylene complexes with triazine, pyrazine and pyridine in the acetylene C–H group of phenylacetylene was investigated. These spectra indicate that in the complexes of triazine, pyrazine and pyridine the acetylenic group is minimally perturbed and the predominant interaction is with the π electron density of the phenyl ring of phenylacetylene. Geometries of the complexes optimized at M06-2X/aug-cc-pVDZ and MP2/aug-cc-pVDZ levels, combined with highly accurate energy calculations at the complete basis set (CBS) limit of CCSD(T), indicate the formation of π-stacked complexes in all the three cases. Additionally, a C–H⋯N hydrogen-bonded complex between pyridine and phenylacetylene was also observed. The present results indicate that N-heterocyclic aromatic rings favor formation of π-stacked complexes.</P> <P>Graphic Abstract</P><P>The infrared spectra in the acetylenic C–H stretching region reveal that triazine, pyrazine and pyridine form π-stacked hetero-dimers with phenylacetylene. Additionally, pyridine also forms a C–H⋯N hydrogen-bonded complex as well. <IMG SRC='http://pubs.rsc.org/services/images/RSCpubs.ePlatform.Service.FreeContent.ImageService.svc/ImageService/image/GA?id=c0cp02015j'> </P>
A Recursive Partitioning Rule for Binary Decision Trees
Kim, Sang-Guin 한국통계학회 2003 Communications for statistical applications and me Vol.10 No.2
In this paper, we reconsider the Kolmogorov-Smirnoff distance as a split criterion for binary decision trees and suggest an algorithm to obtain the Kolmogorov-Smirnoff distance more efficiently when the input variable have more than three categories. The Kolmogorov-Smirnoff distance is shown to have the property of exclusive preference. Empirical results, comparing the Kolmogorov-Smirnoff distance to the Gini index, show that the Kolmogorov-Smirnoff distance grows more accurate trees in terms of misclassification rate.