• Bulletin of the Korean Chemical Society
• /
• v.26 no.1
• /
• pp.63-71
• /
• 2005

Equilibrium geometries, electronic structures, and energies of borocarbon clusters (binary compounds of carbon and boron), an unexplored class of molecules with highly unusual characteristics and potential for further development, have been investigated by means of B3LYP/6-311+G$^*$ density functional theory computations. A large number of B$_7$C${_1}^{1-}$, B$_6C_2$, and B$_5C_{3}\,^{1+}$ clusters with planar and non-planar monocyclic and polycyclic rings, as well as cage structures, have been systematically studied. Unexpectedly, planar forms are predicted not only to be the most stable structures, but also, in many cases, to have unprecedented planar heptacoordinate boron (p-heptaB) and planar heptacoordinate carbon (p-heptaC) arrangements. All these pheptaB and p-heptaC have 6π electrons and are aromatic according to the nucleus independent chemical shift (NICS). This novel bonding pattern is analyzed in terms of natural bond orbital (NBO) analysis. For virtually all possible B$_7$C${_1}^{1-}$, B$_6C_2$, and B$_5C_{3}\,^{1+}$ combinations, the p-heptaB arrangements are the more stable than other type structures.

• Korean Journal of Materials Research
• /
• v.14 no.12
• /
• pp.829-834
• /
• 2004

Annealing of $Cu(B)/Ti/SiO_2$ in vacuum has been carried out to investigate the effects of Ti underlayer on microstructure in $Cu(B)/Ti/SiO_2$ structures. For comparison, $Cu(B)/Ti/SiO_2$ structures was also annealed in vacuum. Three different temperature dependence of Cu growth can be seen in $Cu(B)/Ti/SiO_2$; B precipitates- pinned grain growth, abnormal grain growth, normal grain growth. The Ti underlayer having a strong affinity for B atoms reacts with the out-diffused B to the Ti surface and forms titanium boride at the Cu-Ti interface. The formation of titanium boride acts as a sink for the out-diffusion of B atoms. The depletion of boron in grain boundaries of Cu films, as results of the rapid diffusion of B along the grain boundaries and the insufficient segregation of B to the grain boundaries, induces grain boundaries to migrate and causes the abnormal grain growth. The increased bulk diffusion coefficient of B within Cu grains can be responsible for the normal grain growth occurring in the annealed $Cu(B)/Ti/SiO_2\;at\;600^{\circ}C$. In contrast, the $Cu/SiO_2$ structures show only the abnormal growth of grains and their sizes increasing as the temperature increases above $400^{\circ}C$.

• Natural Product Sciences
• /
• v.12 no.4
• /
• pp.205-209
• /
• 2006

The structures of flavonoids, 2(S)-5,7-dihydroxy-8,2'-dimethoxyflavanone (1), wogonin (2), 2(S)-5,7, 2'-trihydroxy-8-methoxyflavanone (3), and 2(S)-5,2',5'-trihydroxy-7,8-dimethoxyflavanone (4), isolated from Scutellaria indica were revised on the basis of 2D NMR spectroscopy, including to gCOSY, gHSQC, and gHMBC. Compounds 1-4 were tested in vitro protein tyrosine phosphatase 1B (PTP1B) inhibitory activity. Compounds 2 and 4 exhibited weak PTP1B inhibitory activity with $IC_{50}$ values of 208 and $337{\mu}M$, respectively.

• Proceedings of the Korea Concrete Institute Conference
• /
• 1998.10b
• /
• pp.637-642
• /
• 1998

This study was performed to develop effective management system of concrete structures in Nuclear Power Plants. This D/B system includes three kinds of data : 1)visual inspection data(cracking, spalling, etc.) 2) durability data carbonation, chloride attack, etc. 3) in-service inspection data(prestressing force. material properties, etc. ) By using the life management D/B System, the field engineers can easily acquire the information about the various inspection data. repair and accidental histories of structures. This system, will contribute to the efficient life management of concrete structures.

• Bulletin of the Korean Chemical Society
• /
• v.35 no.12
• /
• pp.3514-3520
• /
• 2014

Molecular structures of the various conformers of para-bromocalix[4]aryl derivatives 1-4 were optimized using the DFT B3LYP calculation method. The total electronic and Gibbs free energies and normal vibrational frequencies of the different structures (CONE, partial cone (PACO), 1,2-Alternate(1,2-A) and 1,3-Alternate(1,3-A)) were calculated from the four kinds of para-bromocalix[4]aryl derivatives. The B3LYP/6-31G(d,p) calculations suggested the following: 1(PACO) is the most stable among four conformers of 1; 2(CONE) is the most stable among five conformers of 2; 3(PACO) is the most stable among four conformers of 3; 4(1,3-A) is the most stable among four conformers of 4. All the most stable structures optimized by the B3LYP calculation method were in accordance with the experimental crystal structures of 1-4. The calculated IR spectra of the various conformers (CONE, PACO, 1,2-A and 1,3-A) of 1-4 were compared.

• Bulletin of the Korean Chemical Society
• /
• v.30 no.3
• /
• pp.608-612
• /
• 2009

The local structures of the boron and vanadium sites in the ternary glass $xV_2O_5-B_2O_3-yNa_2O$ were studied by $^{11}B\;and\;^{51}V$ magic angle spinning (MAS) nuclear magnetic resonance (NMR). With increasing x, the mole ratios of the $BO_3\;and\;BO_4$ structures were enhanced, as were the quadrupole asymmetry parameters for the $BO_3$ structures, while the quadrupole coupling constants for the sites were reduced. However, the opposite trends were observed with increasing y, implying that $V_2O_5$ and $Na_2O$ play opposite roles. The $VO_4,\;VO_5\;and\;VO_6$ structures with all oxygens bonded to the vanadium neighbors were identified. Vanadiums bonded to the greater number of oxygens were more populated at higher contents of $Na_2O\;and\;V_2O_5$. In addition, the $VO_4$ structures with at least one oxygen bonded to boron instead of vanadium were detected at low $Na_2O$ contents. The electron densities of various vanadium oxide structures were affected by the weight densities and vanadium ion densities. The $VO_4$ structures were more likely to be vanadium oxide structures right next to $V4^{+}$ ions.

• Ocean Systems Engineering
• /
• v.13 no.2
• /
• pp.97-121
• /
• 2023

Through-the-thickness stress distribution in a tubular member has a profound effect on the fatigue behavior of tubular joints commonly found in steel offshore structures. This stress distribution can be characterized by the degree of bending (DoB). Although multi-planar joints are an intrinsic feature of offshore tubular structures and the multi-planarity usually has a considerable effect on the DoB values at the brace-to-chord intersection, few investigations have been reported on the DoB in multi-planar joints due to the complexity of the problem and high cost involved. In the present research, data extracted from the stress analysis of 243 finite element (FE) models, verified based on available parametric equations, was used to study the effects of geometrical parameters on the DoB values in two-planar tubular DYT-joints. Parametric FE study was followed by a set of nonlinear regression analyses to develop six new DoB parametric equations for the fatigue analysis and design of axially loaded two-planar DYT-joints.

• Journal of Magnetics
• /
• v.4 no.2
• /
• pp.39-45
• /
• 1999

Sandwich structures of$ Nd_2Fe_{14}B/Fe/Nd_2Fe_{14}B $magnetic films have been grown by a KrF excimer laser (λ=248 nm) ablation technique. Magnetic properties were characterized by varying the thickness of hard ($Nd_2Fe_{14}B$) and soft (Fe) magnetic films and the volume fraction as well. In the (x)nm[NdFeB]/(y)nm[Fe]/(x)nm[NdFeB]/(100) Si structure the thickness (x) was varied from 3.6 to 54 nm, and (y) from 15 to 112 nm. At (y) = 15~20 nm where the volume fraction of Fe corresponded to 61~75%, the sandwich structure exhibited an enhanced Mr/Ms and iHc as well from the result of the exchange coupling between the magnetic layers. Experimentally calculated exchange constant$ (A_s) of A_s = 2.5{\times}10^{-10} J/m$ was estimated using the intrinsic coercivity (iHc) of 1.2 kOe at 5 K for the sandwich magnetic trilayers.

• Journal of Integrative Natural Science
• /
• v.10 no.2
• /
• pp.74-77
• /
• 2017

Bradykinin receptor B2 (B2R) is a GPCR protein which binds with the inflammatory mediator hormone bradkynin. Kallidin, a decapeptide, also signals through this receptor. B2R is crucial in the cross-talk between renin-angiotensin system (RAS) and the kinin-kallikrein system (KKS) and in many processes including vasodilation, edema, smooth muscle spasm and pain fiber stimulation. Thus the structural study of the receptor becomes important. We have predicted the peptide structures of Bradykinin and Kallidin from their amino acid sequences and the structures were docked with the receptor structure. The results obtained from protein-protein docking could be helpful in studying the B2R structural features and in the pathophysiology in various diseases related to it.

• Journal of the Korean Ceramic Society
• /
• v.37 no.5
• /
• pp.491-496
• /
• 2000

Single phae Pb(Mg1/3Nb2/3)O3-based solid solutions, the Mg2+ of which are replaced by 20mol% of Ni2+, Zn2+, Cd2+, and the Pb2+ of which are replaced by 0∼20 mol% of La3+, were synthesized and their ordering structures of B-site cations were investigated by XRD and TEM. The B'-site cations (Mg2+, Ni2+, Zn2+, Cd2+) are disordered while these B'-site cations and the B"-site cations (Nb5+) are nonstoichiometrically 1:1 ordered within the ordered nano-domains dispersed in the Nb5+-rich disordered matrix. The charge imbalance between the B'-rich ordered nano-domains and the B"-rich disordered matrix are compensated by the doping of electron donor such as La3+, which enhances the degree of nonstoichiometric 1:1 ordering. For a given La3+ content, the degree of nonstoichiometric 1:1 ordering increases as the average ionic size difference between the B'-and B"-site cations increases, Ni2+