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Jung, Minwoo,Yoon, Youngwoon,Park, Jae Hoon,Cha, Wonsuk,Kim, Ajeong,Kang, Jinback,Gautam, Sanjeev,Seo, Dongkyun,Cho, Jeong Ho,Kim, Hyunjung,Choi, Jong Yong,Chae, Keun Hwa,Kwak, Kyungwon,Son, Hae Jung American Chemical Society 2014 ACS NANO Vol.8 No.6
<P>We synthesized a series of acceptor–donor–acceptor-type small molecules (SIDPP-EE, SIDPP-EO, SIDPP-OE, and SIDPP-OO) consisting of a dithienosilole (SI) electron-donating moiety and two diketopyrrolopyrrole (DPP) electron-withdrawing moieties each bearing linear <I>n</I>-octyl (O) and/or branched 2-ethylhexyl (E) alkyl side chains. X-ray diffraction patterns revealed that SIDPP-EE and SIDPP-EO films were highly crystalline with pronounced edge-on orientation, whereas SIDPP-OE and SIDPP-OO films were less crystalline with a radial distribution of molecular orientations. Near-edge X-ray absorption fine structure spectroscopy disclosed an edge-on orientation with a molecular backbone tilt angle of ∼22° for both SIDPP-EE and SIDPP-EO. Our analysis of the molecular packing and orientation indicated that the shorter 2-ethylhexyl groups on the SI core promote tight π–π stacking of the molecular backbone, whereas <I>n</I>-octyl groups on the SI core hinder close π–π stacking to some degree. Conversely, the longer linear <I>n</I>-octyl groups on the DPP arms facilitate close intermolecular packing <I>via</I> octyl–octyl interdigitation. Quantum mechanics/molecular mechanics molecular dynamics simulations determined the optimal three-dimensional positions of the flexible alkyl side chains of the SI and DPP units, which elucidates the structural cause of the molecular packing and orientation explicitly. The alkyl-chain-dependent molecular stacking significantly affected the electrical properties of the molecular films. The edge-on oriented molecules showed high hole mobilities in organic field-effect transistors, while the radially oriented molecules exhibited high photovoltaic properties in organic photovoltaic cells. These results demonstrate that appropriate positioning of alkyl side chains can modulate crystallinity and molecular orientation in SIDPP films, which ultimately have a profound impact on carrier transport and photovoltaic performance.</P><P><B>Graphic Abstract</B> <IMG SRC='http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/ancac3/2014/ancac3.2014.8.issue-6/nn501133y/production/images/medium/nn-2014-01133y_0010.gif'></P><P><A href='http://pubs.acs.org/doi/suppl/10.1021/nn501133y'>ACS Electronic Supporting Info</A></P>
Current Status on Laboratory Information Management System in KAERI
Kyungwon Suh,Kyunghun Jung,Jung Bo Yoo,Tae-Hong Park,Seung Ho Kim 한국방사성폐기물학회 2022 한국방사성폐기물학회 학술논문요약집 Vol.20 No.1
According to the article 18 of NSSC notice “Regulations on the delivery of low-and intermediatelevel radioactive wastes”, the consignor shall establish and implement the quality assurance program about waste management to ensure conformity with the criteria set forth in the regulations and detailed criteria proposed by the disposal facility operator, including matters related to characterization of the waste concerned. To meet the above requirement, commercially available laboratory information management system, STARLIMS from Abbott Informatics was introduced in the late of 2019 and was customized to our standardized test method in 2020. In that time, Electronic Lab Notebook (ELN), which is an electronic system to create, store, retrieve, and share fully electronic records, was tailored to replace paper lab notebook. Scientific Data Management System (SDMS), which is computer system used to capture, centrally store, catalog, and manage data, was installed. Due to the parsing ability of SDMS, human error like mistake while data entry was reduced by extracting data from measurement sheet and exporting measurement data to designated area of ELN and this feature made work efficiency improved. Afterward, validation of STARLIMS was conducted following the procedure of user acceptance testing including Operational Qualification and Performance Qualification. As a result of these activities, STARLIMS has been officially operated and applied to means to manage test results since 2021. In 2021, for user-friendly environment, updating STARLIMS was also conducted by applying SDMS to import data from other radiometric measurements including gas proportional counter (GPC), liquid scintillation counter (LSC), and low-energy Ge detector (LEGe) besides HPGe detector for gamma measurement. From implementation to operation, it is confirmed that STARLIMS has been providing reliable and stable platforms to manage laboratory information regarding measurement records and playing a significant role in tool to meet the quality assurance required.
A Case of Short-chain Acyl-CoA Dehydrogenase Deficiency Detected by Newborn Screening
Park, Kyungwon,Ko, Jung Min,Jung, Goun,Lee, Hee Chul,Yoon, So Young,Ko, Sun Young,Lee, Yeon Kyung,Shin, Son Moon,Park, Sung Won The Korea Society of Inherited Metabolic Disease 2015 대한유전성대사질환학회지 Vol.15 No.1
Short-chain acyl-CoA dehydrogenase (SCAD) deficiency is an autosomal recessive mitochondrial disorder of fatty acid oxidation associated with mutations in the ACADS gene. While patients diagnosed clinically have a variable clinical presentation, patients diagnosed by newborn screening are largely asymptomatic. We describe here the case of a 1-year-old male patient who was detected by newborn screening and diagnosed as SCAD deficiency. Spectrometric screening for inborn errors of metabolism at 72hrs after birth showed elevated butyrylcarnitine (C4) level of 1.69 mol/L (normal, <0.83 mol/L), C4/C2 ration of 0.26 (normal, <0.09), C5DC+C60H level of 39 mol/L (normal, <0.28 mol/L), and C5DC/C8 ration of 7.36 (normal, <4.45). The follow-up testing at 18 days of age were performed: liquid chromatography tandem mass spectrometry (LC-MS/MS), urine organic acids, and quantitative acylcarnitine profile. C4 carnitine was elevated as 0.91; urine organic acid analysis showed elevated ethylmalonic acid as 62.87 nmol/molCr (normal, <6.5), methylsuccinate 6.81 nmol/molCr (normal, not detected). Sequence analysis of ACADS revealed a homozygous missense mutation, c.164C>T (p.Pro55Leu). He is growing well and no episodes of seizures or growth retardation had occurred.
조인트 DB와 다분야 구속 조건 최적설계를 이용한 차체 설계 프로세스 개발
박현정(Hyun-Jung Park),최연욱(Yeon-wook Choi),허승진(Seung-Jin Heo),이경원(Kyungwon Lee),김정호(Jung-Ho Kim),이창건(Changkun Lee),김용석(Yongsuk Kim) 한국자동차공학회 2014 한국자동차공학회 학술대회 및 전시회 Vol.2014 No.11
To achieve effectiveness and optimized design for light weight vehicle body, many concept design methodologies have been studied. However, study using database would be not conducted yet. Therefore, this paper presents body structure development process using joint database and multi-disciplinary design optimization. The suggested process was constructed with 4-phase. First phase is knowledge-based template construction. Knowledge-based template is consisted of geometry database and performance database. To construct joint database, it is necessary to evaluate joint’s cross section. In second phase, body structure conceptual design using joint database is progressed. For joint’s section selection, what-if design method is used. In addition, implicitly parametric geometry model is used to realize easily shape or topology changes. Parametric geometry model was constructed using SFE CONCEPT. In the last phase, body structure detail design using robust design optimization method is fulfilled. Considering the deviation of thickness design variables, six-sigma terms added into the inequality constraints for bending stiffness and torsional stiffness and equality constraints for 1st bending mode and 1st torsion mode.
Yoo Rha Hong(Yoo Rha Hong),Kyungwon Kim(Kyungwon Kim),Eunsoo Moon(Eunsoo Moon),Jeonghyun Park(Jeonghyun Park),Chi Eun Oh(Chi Eun Oh),Jung Hyun Lee(Jung Hyun Lee),Min Yoon(Min Yoon) 대한정신약물학회 2023 CLINICAL PSYCHOPHARMACOLOGY AND NEUROSCIENCE Vol.21 No.2
Objective: Even though studies using machine learning on sleep-wake states have been performed, studies in various conditions are still necessary. This study aimed to examine the performance of the prediction model of locomotor activities on sleep-wake states using machine learning algorithms. Methods: The processed data using moving average of locomotor activities were used as predicting features. The sleep-wake states were used as true labels. The prediction models were established by machine learning classifiers such as support vector machine with radial basis function (SVM-RBF), linear discriminant analysis (LDA), naïve Bayes, and random forest (RF). The prediction model was evaluated by a six-fold cross validation. Results: The SVM-RBF and RF showed acceptable performance within a window of moving average from 480 to 1,200 seconds. The highest accuracy (0.869) was shown by the RF at the interval of 480 seconds. Meanwhile, the highest area under the curve (0.939) was shown by LDA at the interval of 870 seconds. Conclusion: This study suggested that the prediction model on sleep-wake state using machine learning could show an improvement of the model performance when using moving average with raw data. The prediction model using locomotor activity can be useful in research on sleep-wake state.
Hindered CN bond rotation in triazinyl dithiocarbamates
Jung, Taesub,Do, Hee-Jin,Son, Jongwoo,Song, Jae Hee,Cha, Wansik,Kim, Yeong-Joon,Lee, Kyung-Koo,Kwak, Kyungwon Elsevier 2018 Journal of molecular structure Vol.1152 No.-
<P><B>Abstract</B></P> <P>The substituent and solvent effects on the rotation around a CN amide bond were studied for a series of triazine dibenzylcarbamodithioates. The Gibbs free energies (ΔG<SUP>‡</SUP>) were measured to be 16–18 kcal/mol in DMSO-d<SUB>6</SUB> and toluene-d<SUB>8</SUB> using variable-temperature nuclear magnetic resonance (VT-<SUP>1</SUP>H NMR) spectroscopy. Density functional theory (DFT) calculations reproduced the experimental observations with various substituents, as well as solvents. From the detailed analysis of the DFT results, we found that the electron donating dibenzyl amine group increased the electron population on the triazinyl ring, which decreased the rotational barrier of the CN bond in the dithiocarbamate group attached to the triazinyl ring. The higher electron population on the triazine moiety stabilizes the partial double bond character of the SC bond, which competitively excludes the double bond character of the CN bond. Therefore, the rotational dynamics of the CN bond in dithiocarbamates can be a sensitive probe to small differences in the electron population of substituents on sulfur.</P> <P><B>Highlights</B></P> <P> <UL> <LI> Triazine dibenzylcarbamodithioates were synthesized. </LI> <LI> The activation energies of the CN bond rotation were measured by NMR methods. </LI> <LI> The Gibbs free energies were obtained to be 16–18 kcal/mol in DMSO-d<SUB>6</SUB> and toluene-d<SUB>8</SUB>. </LI> <LI> DFT calculation provides the strong support about the experimental observations. </LI> </UL> </P> <P><B>Graphical abstract</B></P> <P>[DISPLAY OMISSION]</P>