• Title/Summary/Keyword: SCF

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The ab Initio Quantum Mechanical Investigation for the Weakly Bound $H^+_{2n+1}$(n=1-6) Complexes (약한 결합을 갖는 $H^+_{2n+1}$(n=1-6) complex들에 대한 순 이론 양자역학적 연구)

  • In, Eun Jeong;Seo, Hyeon Il;Kim, Seung Jun
    • Journal of the Korean Chemical Society
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    • v.45 no.5
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    • pp.401-412
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    • 2001
  • The geometrical parameters, vibrational frequencies, and dissociation energies for $H_{2n+1}^+$ (n=1~6) clusters have been investigated using high level ab initio quantum mechanical techniques with large basis sets. The equilibrium geometries have been optimized at the self-consistent field (SCF), the single and double excitation configuration interaction (CISD), the coupled cluster with single and double excitation (CCSD), and the CCSD with connected triple excitations [CCSD(T)] levels of theory. The highest levels of theory employed in this study are TZ2P+d CCSD(T) up to $H^+_g$ and TZ2P CCSD(T) for $H_{11}^+$ and $H_{13}^+$. Harmonic vibrational frequencies are also determined at the SCF level of theory with various basis sets and confirm that all the optimized geometries are true minima. The dissociation energies, $D_e$, for $H_{2n+1}^+$ (n=26) have been predicted using energy differences at each optimized geometry and zero-point vibrational energies(ZPVEs) have been considered to compare with experimental dissociation energies, $D_0$.

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A case study on the Occurrence Category of aircraft accidents and serious incidents in Korea in the 2000's (2000년대 국내 항공기 사고·준사고 발생유형 사례연구)

  • Choi, Young-Jae;Ahn, Jae-Hyung;You, Kyung-In;Park, Jung-Gown
    • Journal of the Korean Society for Aviation and Aeronautics
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    • v.21 no.4
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    • pp.119-125
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    • 2013
  • Since year 2001 to the present time, the aircraft accidents and serious incidents in our country have surpassed 150 occurrences. The Boeing has published the statistical summary of commercial jet airplane accidents annually for the past 10 years on the basis of the occurrence categories defined by the CICTT(CAST/ICAO Common Taxonomy Team), and the number of occurrences is in order of loss of control(LOC-I), controlled flight into terrain(CFIT) and runway excursion (RE). Like the NTSB and the EASA, when fatal and non-fatal accidents are aggregated, though fatality rate is low, abnormal runway contact(ARC), system/component failure(SCF-PP/NP), ground handling(RAMP) rank high in the CICTT occurrence categories. With the less occurrence frequency, it is difficult to statistically analyze the aircraft accidents in our country, thus customarily the accidents and the serious incidents on aggregate are consolidated, and the statistical analysis is performed. This study categorizes the accidents and serious incidents to the domestic transportation aircraft in the past 10 years according to the CICTT occurrence categories, that is compared with foreign practices, and the implications have been discussed. From years 2001 through 2010, the accidents to the domestic transportation aircraft occurred in order of system failure(SCF-NP), ARC and power plant failure(SCF-PP), and when the accidents and the serious incidents are consolidated and analyzed, it is verified that a distribution appears similar to the European accident occurrence categories defined from 300 accident occurrence data.

Ab Initio Studies on Hydrogen-Bonded Dimers of Fluoromethanes with Ammonia and Water (플루오르화메탄들과 암모니아 및 물과의 수소결합 이량체들에 관한 Ab Initio 연구)

  • Soon-Ki Lee;Seung-Hoon Kim
    • Journal of the Korean Chemical Society
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    • v.37 no.4
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    • pp.408-415
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    • 1993
  • Systematic ab initio SCF calculations have been performed on the hydrogen-bonded dimers of fluoromethanes involving $CH_4,\;CH_3F,\;CH_2F_2\;and\;CHF_3$ with ammonia and water applying basis sets of 9s5p/5s and 9s5p1d/5p1d. Various ground state properties of these stable dimeric complexes have been evaluated. We compared these with corresponding properties of isolated monomers. We report equilibrium geometries, stabilization energies, dipole moments and force constants of intermolecular bonds. The effects arising as a consequence of the non-additive behavior of hydrogen bonding in chain-like oligomers are discussed. Systematic, methodical errors due to the use of the SCF approximation and the basis set dependence of the computed results are pointed out.

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SCFFBS1 Regulates Root Quiescent Center Cell Division via Protein Degradation of APC/CCCS52A2

  • Geem, Kyoung Rok;Kim, Hyemin;Ryu, Hojin
    • Molecules and Cells
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    • v.45 no.10
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    • pp.695-701
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    • 2022
  • Homeostatic regulation of meristematic stem cells accomplished by maintaining a balance between stem cell self-renewal and differentiation is critical for proper plant growth and development. The quiescent center (QC) regulates root apical meristem homeostasis by maintaining stem cell fate during plant root development. Cell cycle checkpoints, such as anaphase promoting complex/cyclosome/cell cycle switch 52 A2 (APC/CCCS52A2), strictly control the low proliferation rate of QC cells. Although APC/CCCS52A2 plays a critical role in maintaining QC cell division, the molecular mechanism that regulates its activity remains largely unknown. Here, we identified SCFFBS1, a ubiquitin E3 ligase, as a key regulator of QC cell division through the direct proteolysis of CCS52A2. FBS1 activity is positively associated with QC cell division and CCS52A2 proteolysis. FBS1 overexpression or ccs52a2-1 knockout consistently resulted in abnormal root development, characterized by root growth inhibition and low mitotic activity in the meristematic zone. Loss-of-function mutation of FBS1, on the other hand, resulted in low QC cell division, extremely low WOX5 expression, and rapid root growth. The 26S proteasome-mediated degradation of CCS52A2 was facilitated by its direct interaction with FBS1. The FBS1 genetically interacted with APC/CCCS52A2-ERF115-PSKR1 signaling module for QC division. Thus, our findings establish SCFFBS1-mediated CCS52A2 proteolysis as the molecular mechanism for controlling QC cell division in plants.

Emission Rate of Greenhouse Gases from Bedding Materials of Cowshed Floor: Lab-scale simulation study (우사깔짚에서 발생되는 온실가스 배출량 산정: 모의 실험결과)

  • Cho, Won Sil;Lee, Jin Eui;Park, Kyu Hyun;Kim, Jeong Dae;Ra, Chang Six
    • Journal of Animal Science and Technology
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    • v.55 no.1
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    • pp.67-74
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    • 2013
  • To know the emission amount of greenhouse gases from bedding materials of cowshed floor, the emission rates of methane ($CH_4$) and nitrous oxide ($N_2O$) gases from a simulated cowshed floor (SCF) with sawdust that manure loading rate into the bedding material could be accurately controlled were assessed in this study. The manure loading rates of Korean beef and Holstein dairy cattle into the SCF of $0.258m^2$ surface area with 10 to 15 cm height sawdust were $1.586kg/m^2/d$ and $3.588kg/m^2/d$, respectively, and those were calculated on the basis of "Standard model for sustainable livestock" and "Data for excretion amount of manure from livestock". All experiments were done in triplicates in three different seasons (May to July, Sep. to Nov., and Feb. to Apr.) using 12 SCFs. The effects of bedding material thickness on $CH_4$ and $N_2O$ emission from SCFs for both Korean beef cattle and Holstein dairy cattle were not statistically significant (p<0.05). Emission amount of $CH_4$ and $N_2O$ per square meter of SCF for Holstein dairy cattle was 7.5 and 1.2 times higher than that of Korean beef cattle, respectively. The yearly $CH_4$ amount per head was 17.7 times higher in Holstein dairy cattle, obtaining 130.4 g/head/year from SCF for Holstein dairy cattle and 7.4 g/head/year from SCF for Korean beef cattle, and $N_2O$ was also 3.8 times higher in Holstein dairy cattle (3,267 g/head/year in Korean beef cattle and 14,719 g/head/year in Holstein dairy cattle). However, the $N_2O$-N per loaded nitrogen into SCF was higher in Korean beef cattle, having 0.2148 and 0.1632 kg $N_2O$-N/kg N in Korean beef cattle and Holstein dairy cattle, respectively, and those values were 3.07 and 2.33 times higher than that of Intergovernmental Panel on Climate Change (IPCC) 2006 guideline (GL) (0.07 kg $N_2O$-N/kg N).

Theoretical Analysis of FBARs Filters with Bragg Reflector Layers and Membrane Layer (브래그 반사층 구조와 멤브레인 구조의 체적 탄성파 공진기 필터의 이론적 분석)

  • Jo, Mun-Gi;Yun, Yeong-Seop
    • Journal of the Institute of Electronics Engineers of Korea SD
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    • v.39 no.4
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    • pp.41-54
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    • 2002
  • In this study, we have analyzed the effects of the membrane layer and the bragg reflector layers on the resonance characteristics through comparing the characteristics of the membrane type FBAR (Film Bulk Acoustic Wave Resonator) and the one type bragg reflector layers with those of the ideal FBAR with top and bottom electrode contacting air by using equivalent circuit technique. It is assumed that ZnO is used for piezoelectric film, $SiO_2$ are used for membrane layer and low acoustic impedance layer, W are used for the high acoustic reflector layer and Al is used for the electrode. Each layer is considered to have a acoustic propagation loss. ABCD parameters are picked out and input impedance is calculated by converting 1-port equivalent circuit to simplified equivalent circuit that ABCD parameters are picked out possible. From the variation of resonance frequency due to the change of thickness of electrode layers, reflector layers and membrane layer it is confirmed that membrane layer and the reflector layer just under the electrode have the greatest effect on the variation of resonance frequency. From the variation of resonance properties, K and electrical Q with the number of layers, K is not much affected by the number of layers but electrical Q increases with the number of layers when the number of layers is less than seven. The electrical Q is saturated when the number of layers is large than six. The electrical Q is dependent of mechanical Q of reflector layers and membrane layer. Both ladder filter and SCF (Stacked Crystal Filters) show higher insertion loss and out-of-band rejection with the increase of the number of resonators. The insertion loss decreases with the increase of the number of reflector layers but the bandwidth is not much affected by the number of reflector layers. Ladder Filter and SCF with membrane layer show the spurious response due to spurious resonance properties. Ladder filter shows better skirt-selectivity characteristics in bandwidth but SCF shows better characteristics in insertion loss.

Ex vivo Expansion of CD34+ Hematopoietic Cells from Cord Blood in Various Culture Environments (다양한 배양 조건에서 제대혈 유래 CD34+ 조혈 세포의 체외 증식)

  • Choi, Yong Woon;Oh, Duk Jae
    • Korean Chemical Engineering Research
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    • v.44 no.1
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    • pp.73-80
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    • 2006
  • This study compared cell expansion and colony forming ability in human cord blood stem cells cultured ex vivo with two kinds of cytokine combinations, two kinds of media, presence or absence of fetal bovine serum (FBS) and two or three dimensional (2D or 3D) culture environments. Purified $CD34^+$ cells were cultured in the IMDM (Iscove's Modified Dulbecco's Medium) and SFM (Serum Free Medium) containing a cytokine cocktail-I (coc-I) (EPO, GMCSF, SCF, and IL-3) or a cytokine cocktail-II (coc-II) (TPO, G-CSF, SCF, IL-6, and Flt3/Flk-2 ligand) with or without FBS. Generally, higher cellular and clonogenic expansion were observed in the coc-I cytokine condition, compared to coc-II cytokine condition. 3D (Methocult) and 2D (IMDM + coc-I + FBS) conditions gave the greatest cell ($2,258{\pm}456$ fold) and CFU (BFU-E: $652{\pm}19$, CFU-GM: $520{\pm}58$, CFU-GEMM: $339{\pm}100$ fold) expansions, respectively. In aspect of medium, IMDM was better than SFM, except for coc-II condition without FBS. In conclusion, 'IMDM + coc-I + FBS' and 'IMDM + coc-I' were the best CFU expansions on the occasion of all culture conditions. FBS and 2D conditions had affirmative effect on CFU expansion, generally. These data might provide a variety of notions about ex vivo expansion of hematopoietic stem cells.

Experimental Studies on the Hair Growth Activity of Drynariae Rhizoma Extracts in C57BL/6N Mice (C57BL/6N 생쥐에서 골쇄보(骨碎補) 추출물을 이용한 발모(發毛)효과에 대한 실험적 연구)

  • Jung, Suk-Young;Jung, Il-Kook;Kim, Dae-Keun;Jo, Han-Young;Jung, Han-Sol;Lee, Chang-Hyun
    • Journal of Physiology & Pathology in Korean Medicine
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    • v.21 no.2
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    • pp.453-461
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    • 2007
  • Drynariae Rhizoma has been used for promotes mending of the sinews and bone, tonifies the kidney for such symptoms as weak low back and knees, and stimulates the growth of hair as a tinctute for alopecia in oriental medicine. This experiment examined the effect of an acetone extracts of Drynariae Rhizomas(GSB-1), its EtoAc fraction(GB-2) and n-buOH fraction(GSB-3), on hair growth activity of the C57BL/6L mice after topical application to skin. First, We examined on hair growth activity of extracts of Drynariae Rhizomas compare to control and 1 % minoxidil groups. Second, We investigated on the number of hair follicle and mast cells after topical application of extracts of the Drynariae Rhizomas to skin for 16 day. Third, We investigated immunoreactive density of vascular endothelial growth factor(VEGF), protein kinase C-${\alpha}$(PKC-${\alpha}$) and stem(mast) cell factor(SCF) in skin of C57BL/6N mice by immunohistochemical methods. The results were as follows : Hair growth effect of acetone extracts of Drynariae Rhizomas, its EtoAc fraction and n-BuOH fraction was observed in 98 %, 96 % and 60 % in hair removed skin area in 16 day respectively, Immunoreactive density of VEGF in skin of GSB-1 group was weakly stained compare to control group in 10 day, But GSB-2 and GSB-3 groups were mildy stained in bulge and root sheath of skin. Immunolocalization of SCF antigens was observed weakly stained density in epidermis, bulge, stem cells and dermal papilla of control gruop. but in experimental group, immunoreactivity of SCF antigens was observed mildly stained density in bulge, epidermis and root sheath of GSB-1 gruop, heavily stained density in epidermis, bulge and root sheath of GSB-2 and GSB-3 groups to the hair removal skin of C57BL/6N mice on day 10. These experiment suggest that acetone extracts of Drynariae Rhizomas and its EtoAc fraction may be used for topical treatment of alopecia areata.

Anti-inflammatory Effect of 9-cis Retinoic Acid on the Human Mast Cell Line, HMC-1

  • Lee, Ji-Sook;Kim, In-Sik
    • Biomedical Science Letters
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    • v.13 no.2
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    • pp.149-152
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    • 2007
  • Mast cells play important roles in immune-related diseases, in particular, allergic diseases. Although 9-cis retinoic acid (9CRA) has been known as an immune regulator, its function in mast cells is not characterized well. In a previous paper, we demonstrated that 9CRA differentially decreases both CCR2 expression and the MCP-1-induced chemotactic activity of the human mast cell line, HMC-1 cells. In the present study, we examined the effects of 9CRA on the migration and expressions of inflammatory cytokines in HMC-1 cells. It was found that 9CRA significantly inhibited the migration of HMC-1 cells in response to stem cell factor (P<0.01), and it had no effect on the mRNA and protein expression of c-kit, a receptor binding to SCF. We further investigated the alternation of inflammatory cytokine expression and identified that 9CRA blocked the mRNA and protein expressions of Th2 cytokines such as interleukin (IL)-4 and IL-5. Taken together, our results demonstrate that 9CRA blocks SCF-induced cell movement and the protein secretion of IL-4 and IL-5, and this indicates that 9CRA may have anti-inflammatory effects on mast cells.

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Semi-Empirical SCF MO Studies of Conformation and Acid Catalysis of Thioacetamide (양자화학적 방법의 개발과 응용. 티오아세트아미드의 형태와 산촉매 가수분해반응에 대한 반경험적 SCF MO)

  • Ik Choon Lee;Ki Yull Yang;Byung Choon Lee
    • Journal of the Korean Chemical Society
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    • v.25 no.4
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    • pp.207-213
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    • 1981
  • Conformations of thioacetamide (TAA) and its protonated form were determined using the CNDO/2 method, and the intermolecular interaction energies between the protonated TAA and water were calculated. It was found that: (1) protonation occurs preferentially on the N rather than on the S atom, (2) the stabilization energy of intermolecular perturbation between the protonated TAA and water was also large for the N-protonated TAA. This causes preferential CS bond cleavage due to large antibonding nature of the CS bond in the LUMO, and leads to an orbital controlled reaction.

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