• 한국CDE학회논문집
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• 제11권2호
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• pp.138-147
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• 2006

A systematic approach to tetrahedral element or mesh generation, based on an advancing-front method and an optimal triangular mesh generation technique on the surface, is presented in this paper. The possible internal nodes are obtained by the octree-decomposition scheme. The initial tetrahedral mesh system is constructed by the advancing-front method and then it is improved by the quality improvement processes including mesh swapping and nodal smoothing. The approach is evaluated by investigating the normalized length, the normalized volume, the dihedral angle and the normalized quality

• 대한화학회지
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• 제16권1호
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• pp.6-12
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• 1972

The crystal structure of monoethanolamine hydrochloride is triclinic P1 with two formula units in a cell of dimensions a = $4.42\pm0.02$, b = $7.44\pm0.02$, c = $7.48\pm0.02$, $\alpha$ = $102.4\pm0.3$, $\beta$ = $91.1\pm0.3$, $\gamma$ = $77.2\pm0.3^{\circ}.$ The configuration of monoethanolamine is a gauche form with dihedral angle, $90^{\circ}$. The nitrogen atom forms four hydrogen bonds, three to Cl- ions(3.15, 3.24, $3.28\AA)$ and one to a hydroxyl group of another molecule (N${\cdot}{\cdot}{\cdot}$O, $2.90{\AA})$. The oxygen also forms two such bonds, one to a Cl- ion $(3.14\AA)$, one to an amine group of another molecule (O${\cdot}{\cdot}{\cdot}$N, $2.90{\AA}).$ Molecules are linked into two-dimensional network by hydrogen bonds.

• Bulletin of the Korean Chemical Society
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• 제29권1호
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• pp.197-201
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• 2008

Conformational heterogeneity of directly linked multiporphyrin arrays with larger molecular length retards their utilities in practical applications such as two-photon absorption and molecular photonic wire. In this regard, here we adopted a way to overcome the conformational heterogeneity through hydrogen bonding by selective binding of meso aryl substituents of porphyrins (host) with urea (guest) to form helical structure. Using steady-state and time-resolved spectroscopy, we observed the enhanced fluorescence quantum yield by ~1.8 to 2.4 times, enhanced anisotropy values and the disappearance of fast fluorescence decay component in the host-guest helical forms. In addition, the enhanced nonlinear optical responses of helical arrays infer the extended inter-porphyrin electronic coupling due to a significant change in dihedral angle between the neighboring porphyrin moieties. The current host-guest strategy will provide a guideline to improve the structural homogeneity of the photonic wire.

• 한국세라믹학회지
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• 제29권1호
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• pp.1-8
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• 1992

The effect of CaO impurity on the microstructural evolution during the sintering of ultrapure alumina(>99.999%) was studied under "clean" firing conditions. The sinterability of undoped alumina was low, but its microstructure was maintained uniform. In the case of CaO-doped alumina, the distribution of grain size and that of grain boundary dihedral angle became wider, and facetted pores observed frequently. When MgO was doped in addition to CaO, the sinterability increased drastically and the uniform microstructural characteristics resumed. This study suggests that the effect of CaO is to induce inhomogeneous microstructures presumably by anisotropic segregation to grain boundaries and pore surfaces, and that MgO suppresses the anisotropic segregation of Ca.

• Fibers and Polymers
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• 제1권1호
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• pp.18-24
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• 2000

The phase transformation of poly(trimethylene terephthalate) in crystalline state was simulated by atomistic modeling using molecular mechanics technique. The crystalline structure of PTT was successfully prepared using the well-defined unit cell structure of PTT and was satisfactorily verified by comparing that with the structure obtained from the x-ray diffraction experiments. The basic elastic properties were predicted in this study, showing that the crystalline structure of PTT is very pliable to the deformation at small strain. When the crystalline structure of PTT was stepwise deformed up to 50% of strain in chain direction under uniaxial extension condition, the change in dihedral angle of trimethylene unit from gg to tt conformation was accompanied with a large increase of stress, indicating that the phase transformation of PTT in crystalline state is difficult to occur.

• Archives of Pharmacal Research
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• 제19권2호
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• pp.160-162
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• 1996

The structural analysis of tolfenamic acid, 2-[(3-chloro-2-methylphenyl)-amino]benzoic acid, was performed by single crystal X-ray diffraction technique. The compound was recrystallized from a mixture of ether and toluene in triclinic, space group $P2_1/c, \;with\; \partial=3.914(1), \; b=22.\; 020(2), \; c=14.271(1)\;{\AA}, \beta.=94.68(1)^{\circ}, $ and Z=4. The calculated density is $1.418 g/cm^3$. The structure was solved by the direct method and refined by full matrix least-squares procedure to the final R value of 0.039 for 1773 independent reflections. In the molecule, carboxyl group at the anthranilic acid is coplanar to the phenyl ring. The dihedral angle between the two aromatic rings of the molecule is $44.2^{\circ}$ The molecules are dirnerized through the intermolecular hydrogen bonds at the carboxyl group in the crystal.

• 한국분말재료학회지
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• 제3권3호
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• pp.196-200
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• 1996

The dispersion of WC grains Into the interior of an eutectic liquid has been studied by superimposing the eutectic WC-85wt.%Co liquid on the top surface of presintered WC-l0wt.%Co alloy compacts. The heavy WC grains diffused into the interior of liquid from the WC-l0wt.%Co compacts. According to increasing the treating temperatures and times, the dispersion distance from WC-l0wt.%Co substrates increased. The fine WC grains diffused into the liquid faster than the coarse WC grains. The high microstructural stability of WC-Co alloys having the heavier WC grains dispersed in a lighter Co-rich liquid was attributed to Brownian motion of WC grains in liquid. The motion of WC grains in the liquid appears to be same with the colloid(the disperse phase) in a dispersing medium. The dihedral angle of 0 degree of WC-Co at. toy seems one of key parameters, which enables the WC-Co alloys to have high structural stability without settling the WC grains during liquid phase sintering.

• Bulletin of the Korean Chemical Society
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• 제3권1호
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• pp.9-13
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• 1982

Sulfametrole, $C_9H_{10}N_4O_3S_2$, crystallizes in the monoclinic system, space group $P2_1/n$ , with a = 8.145(2), b = 16.505(4), c = 9.637(1)${\AA},{\beta}=103.72(1)^{\circ},D_m=1.52gcm^{-3}$,Z=4.Intensities for 3594(2143 observed) unique reflections were measured on a four-circle diffractometer with Mo $K{\alpha}$ radiation $({\lambda}=0.71069{\AA})$. The structure was solved by direct method and refined by full-matrix least squares to a final R of 0.070. The geometrical features of the thiadiazole ring indicate some ${pi}$-electron delocalization inside the ring. The least squares planes defined by the benzene and thiadiazole rings are nearly perpendicular to each other(dihedral angle; $93.9^{\circ}$ ). All the potential hydrogen-bond donor atoms in the molecule, N(1) and N(2), are included in the hydrogen bonding. The molecules through hydrogen bonding form three dimensional network.

• Bulletin of the Korean Chemical Society
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• 제11권1호
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• pp.19-21
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• 1990

The crystal structure of Bithionol, $C_{12}H_6Cl_4O_2S$, has been determined from X-ray intensity data measured by Enraf-Nonius CAD-4 diffractometer using graphite-monochromatized $Mo-K\alpha$ radiation. The crystal data as follows; triclinic space group P{\bar{1}}$, a = 8.879(2), b = 10.782(1), c = 8.511(1)${\AA}$, ${\alpha}$ = 115.43(1), ${\beta}$ = 115.22(1), ${\gamma}\;=\;74.44^{\circ}(1)$. ${\mu}\;=\;9.51\;cm^{-1}$, F(000) = 356, Z = 2. Final R value is 0.036 for independent 2669 observed reflections. Each six-membered benzene rings are coplanar within experimesntal errors and the dihedral angle between these planes is $81.28^{\circ}$ (1). The S-(1) and S-C(7) distances are 1.787(2) and 1.791(3)${\AA}$, respectively.

• Bulletin of the Korean Chemical Society
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• 제13권6호
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• pp.613-620
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• 1992

The solvent-dependent photophysical properties of 2-biphenylcarboxylic acid (2BPCA) and 4-biphenylcarboxylic acid(4BPCA), which have a pre-twisted conformation in the ground state, have been investigated. The fluorescence spectra of 4BPCA show vibrational structure with a non-mirror image to the absorption spectra in nonpolar solvent while those of 2BPCA show no structure even in nonpolar solvents. As the solvent polarity increases, the fluorescence spectra become diffuse and broad with a strong red shift resulting in the large Stokes shift. The large fluorescence Stokes shift of BPCA's in polar solvent is also partially due to an intramolecular charge transfer (ICT) interaction in the excited state, as demonstrated by the large dipole moment in the excited state (7.6-10.6 D). The fluorescence decay behaviors of BPCA's (decay-times and their pre-exponential factors) also depend on solvent polarity in agreement with the solvent-dependent properties of the steady-state fluorecence. The data have been discussed in terms of change in the excited-state potential energy surface with respect to change of the dihedral angle of biphenyl moiety.