Accurate finite element method for atomic calculations based on density functional theory and Hartree–Fock method

An accurate finite element method is developed for atomic calculations based on density functional theory (DFT) within local density approximation (LDA) and Hartree–Fock (HF) method. The radial wave functions are expanded by cubic Hermite spline functions on a uniform mesh for , and all the associated integrals are analytically evaluated in conjunction with fitting procedures of the Hartree and the exchange–correlation potentials to the same cubic Hermite spline functions using a set of recurrence formulas. The total energy of atoms systematically converges from above, and the error algebraically decays as the mesh spacing decreases. When the mesh spacing d is taken to be , the total energy for an atom of atomic number Z can be calculated within error of ¹⁰−7 hartree for both the LDA and HF methods. The equal applicability of the method to DFT and the HF method with a similar degree of high accuracy enables the method to be a reliable platform for development of new functionals in DFT such as hybrid functionals.     

Using selective precipitant for uranyl ions — Fundamental studies for evaluating the precipitant performance

We have developed a simple reprocessing process for spent FBR fuels using N-cyclohexyl-2-pyrrolidone (NCP) which has selective precipitation ability for UO₂²⁺ ions. It was confirmed that NCP has sufficient precipitation ability for UO₂²⁺ ions, decontamination capability (separation of UO₂²⁺ from simulated fission products), and resistance to γ-ray radiation in nitric acid solutions. These findings indicate that NCP is applicable to our reprocessing process. We have also evaluated performances of other precipitants such as N-n-propyl-2-pyrrolidone (NProP), N-n-butyl-2-pyrrolidone (NBP), and N-n-butyl-2-pyridone (NBPyr). It was found that higher decontamination factors (DFs) are obtained by using NProP and NBP. This can be interpreted that the hydrophobicity of NProP and NBP is lower than that of NCP. Furthermore, we have obtained an experimental result that the resistance of NBPyr to γ-ray radiation is superior to that of NCP.     

A Knowledge Discovery System with Support for Model Selection and Visualization

The process of knowledge discovery in databases consists of several steps that are iterative and interactive. In each application, to go through this process the user has to exploit different algorithms and their settings that usually yield multiple models. Model selection, that is, the selection of appropriate models or algorithms to achieve such models, requires meta-knowledge of algorithm/model and model performance metrics. Therefore, model selection is usually a difficult task for the user. We believe that simplifying the process of model selection for the user is crucial to the success of real-life knowledge discovery activities. As opposed to most related work that aims to automate model selection, in our view model selection is a semiautomatic process, requiring an effective collaboration between the user and the discovery system. For such a collaboration, our solution is to give the user the ability to try various alternatives and to compare competing models quantitatively by performance metrics, and qualitatively by effective visualization. This paper presents our research on model selection and visualization in the development of a knowledge discovery system called D2MS. The paper addresses the motivation of model selection in knowledge discovery and related work, gives an overview of D2MS, and describes its solution to model selection and visualization. It then presents the usefulness of D2MS model selection in two case studies of discovering medical knowledge in hospital data—on meningitis and stomach cancer—using three data mining methods of decision trees, conceptual clustering, and rule induction.     

黄土包气带土壤水特征曲线研究

本文主要介绍在中国辐射防护研究院野我试验场从地表到潜水ｍ深范围内４６个土芯样的水特征曲线的测量方法及测量结果。     

Experimental examination of the characteristics of bright-field scanning confocal electron microscopy images

We experimentally examined the characteristics of bright-field (BF) scanning confocal electron microscopy (SCEM) images by changing the observation conditions and comparing the images with those obtained by BF transmission electron microscopy (TEM) and BF scanning TEM (STEM) modes. The observation of 5-nm-diameter Au nanoparticles demonstrated that BF-SCEM produces object elongation of more than 2000?nm along the optical axis, as do BF-TEM and BF-STEM. We demonstrated the relationship between elongation length and geometric effects such as convergence and collection angles of a probe and the lateral size of an object; the relationship is consistent with previous theoretical prediction. Further, we observed interesting features that are seen only in the BF-SCEM images; the film contrast was strongly enhanced, compared with that of BF-STEM. In addition, a bright contrast appeared around the object position in the elongated images. Using this characteristic, we could determine the object position and structure.     

Highly efficient electrochemical valence control of uranium using microfluidic chip equipped with microelectrodes

We have developed a novel microchip equipped with a microchannel and Pt microelectrode array for electrochemically controlling valences of actinide (An) species. The square wave voltammograms of the redox reaction of potassium hexacyanoferrate(II) in the microchannel were measured. We found that the fabricated Pt microelectrode array has superior performances for the detection of the electrochemically active species in the microchannel. Therefore, the potentiostatic electrolysis experiments of uranium ions were carried out in the microchannel, and the concentration changes of uranium ions accompanied by the potentiostatic electrolysis were examined using thermal lens microscope. The results showed that the redox reactions between U(VI) and U(IV) can be performed completely in a microchannel in a few minutes, that is, the microscale reaction is accelerated by a factor of more than 10 compared with the bulk solution reactions taking hours mostly. The developed microchip was found to have enough performances for realizing rapid and highly efficient redox reactions for An species, which are impossible in the bulk reactions.     

Example-based color transformation of image and video using basic color categories.

Color transformation is the most effective method to improve the mood of an image, because color has a large influence in forming the mood. However, conventional color transformation tools have a tradeoff between the quality of the resultant image and the amount of manual operation. To achieve a more detailed and natural result with less labor, we previously suggested a method that performs an example-based color stylization of images using perceptual color categories. In this paper, we extend this method to make the algorithm more robust and to stylize the colors of video frame sequences. We present a variety of results, arguing that these images and videos convey a different, but coherent mood.     

DETERMINATION OF HIGH MOLECULAR WEIGHT β-GLUCAN IN WORT AND BEER USING A POST-COLUMN CALCOFLUOR FLOW-INJECTION-ANALYSIS (FIA) METHOD

To eliminate the influence of maltose, ethanol, low molecular weight β-glucan and an inhibitor of the calcofluor fluorescence reaction in wort and beer on the measured values of a calcofluor-FIA, a post-column calcofluor-FIA method has been developed using a short-size gel permeation chromatography column (6.0 × 50 mm). A column packed with polyhydroxymethacrylate gel (molecular weight exclusion limit, 100,000) was found to be the most appropriate for this system. This short column allowed rapid and specific measurement of high molecular weight β-glucan in a few minutes without the influence of the fluorescence inhibitor, maltose and ethanol which have molecular weights of less than 1000 daltons. Because the low molecular weight β-glucan responsible for the scatter caused by a slight difference in measuring conditions such as temperature, calcofluor concentrations, sample volumes, etc., was separated through the use of the column, the measured values by the post-column calcofluor-FIA method hardly fluctuated under different conditions. Though it has been recognized that dilution of a sample could affect a calcofluor FIA, the new system was not influenced. This also made it possible to measure the β-glucan content in dark-coloured samples (even over 100 EBC colour units). The measured values by the post-column FIA showed a high correlation (r² = 0.993) with those obtained by the enzymatic method (the McCleary method).