• Proceedings of the Korean Biophysical Society Conference
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• 2003.06a
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• pp.76-76
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• 2003

We report here the results on N-acetyl-N'-methylamide of 4-fluoroproline (Ac-Flp-NHMe) calculated using the ab initio molecular orbital method with the self-consistent reaction field (SCRF) theory at the HF level with the 6-31+G(d) basis set to investigate the stereoelectronic effects on the conformational preference of proline depending on the cis/trans peptide bonds and down/up puckerings along the backbone torsion angle $\square$ in the gas phase, chloroform, and water. In the gas phase, all potential energy surfaces for Ac-Flp-NHMe are quite similar to those of Ac-Pro-NHMe, except that up-puckered conformations are more stabilized than down-puckered ones. In chloroform and water, polyproline structures become dominant, whose populations are larger than those of Ac-Pro-NHMe. In chloroform and water, the populations of polyproline II (i.e., tF conformations) are quite similar to each other, but those of polyproline I (i.e., cF conformations) are larger by 5％ in water than in chloroform. In particular, all cis populations for Ac-Flp-NHMe in the gas phase, chloroform, and water are decreased than those of Ac-Pro-NHMe.

• Bulletin of the Korean Chemical Society
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• v.28 no.11
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• pp.2069-2074
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• 2007

The 27Al multiple quantum magic angle spinning (MQMAS) nuclear magnetic resonance (NMR) spectra of mordenite zeolites were simulated using the point charge model (PCM). The spectra simulated by the PCM considering nearest neighbor atoms only (PCM-n) or including atoms up to the 3rd layer (PCM-m) were not different from those generated by the Hartree-Fock (HF) molecular orbital calculation method. In contrast to the HF and density functional theory methods, the PCM method is simple and convenient to use and does not require sophisticated and expensive computer programs along with specialists to run them. Thus, our results indicate that the spectral simulation of the 27Al MQMAS NMR spectra obtained with the PCM-n is useful, despite its simplicity, especially for porous samples like zeolites with large unit cells and a high volume density of pores. However, it should be pointed out that this conclusion might apply only for the atomic sites with small quadrupole coupling constants.

• Nuclear Engineering and Technology
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• v.9 no.1
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• pp.39-44
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• 1977

The configuratior and conformation of N-methyl-C-phenylalkyl-ketimine isomers, Ph-CR=N$CH_3$ (R=H, $CH_3$, $CH_3$CH$_2$), have been studied from extended Huckel molecular orbital calculations. The result shows that the E-configuration of the C=N double bond is favored compared with that of the Z-configuration. The most preferable conformation of the phenyl ring rotamer in N-methyl-C-phenylaldimine and N-methyl-C-phenylmethylketimine are the coplanar forms with regard to the C=N plane, but the conformation of the $CH_3$CH$_2$-rotamer, in N-methyl-C-phenylethyl-ketimine, the gauche form (dihedral angle between C=N and $CH_3$CH$_2$- plane=90$^{\circ}$) is favored.

• Proceedings of the Korean Society for Noise and Vibration Engineering Conference
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• 2001.11b
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• pp.799-804
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• 2001

Nonlinear normal mode (NNM) vibration, in a nonlinear dual mass Hamiltonian system, which has 6th order homogeneous polynomial as a nonlinear term, is studied in this paper. The existence, bifurcation, and the orbital stability of periodic motions are to be studied in the phase space. In order to find the analytic expression of the invariant curves in the Poincare Map, which is a mapping of a phase trajectory onto 2 dimensional surface in 4 dimensional phase space, Whittaker's Adelphic Integral, instead of the direct integration of the equations of motion or the Birkhotf-Gustavson (B-G) canonical transformation, is derived for small value of energy. It is revealed that the integral of motion by Adelphic Integral is essentially consistent with the one obtained from the B-G transformation method. The resulting expression of the invariant curves can be used for analyzing the behavior of NNM vibration in the Poincare Map.

• Bulletin of the Korean Chemical Society
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• v.20 no.1
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• pp.42-48
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• 1999

We have performed a quantum-chemical investigation on the conformations and electronic properties of a variety of methoxy-substituted poly(p-phenylenevinylenes) (PPVs) to elucidate the effects of alkoxy substitution. Geometrical parameters for the polymers were fully optimized through Austin Model I (AM I) semi-empirical Hartree-Fock (HF) band calculations. Electronic properties of the polymers were obtained by applying the AM I optimized structures to the modified extended Huckel method. To confirm validity of the AM I conformational results, we also carried out ab initio HF calculations with the 6-31G (d) basis set for a variety of methoxy-substituted divinylbenzenes. It is found that the potential energy surfaces of alkoxy-substituted PPVs are quite shallow around the planar conformations, suggesting that the prepared films possess a variety of conformations with different torsion angle in the solid state, depending on the synthetic conditions. When two alkoxy groups are concurrently substituted at the adjacent sites in the phenylene ring, these groups are subject to rotating around the C(sp2)-O bonds by 70-80° to avoid the strong steric repulsion between them. Consequently, the overlap between the π-type p orbital of oxygen and the π molecular orbitals of the polymer decreases. This leads to a wide gap and a high oxidation potential for tetramethoxy-substituted PPV, compared to those of dialkoxy-substituted PPV.

• The Bulletin of The Korean Astronomical Society
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• v.46 no.1
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• pp.28.1-28.1
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• 2021

We present a statistical analysis of dark matter halos with interacting neighbors using a set of cosmological simulations. We classify the neighbors into two groups based on the total energy (E₁₂) of the target-neighbor system; flybying neighbors (E₁₂ ≥ 0) and merging ones (E₁₂ < 0). First, we find a different trend between the flyby and merger fractions in terms of the halo mass and large-scale density. The flyby fraction highly depends on the halo mass and environment, while the merger fraction show little dependence. Second, we measure the spin-orbit alignment, which is the angular alignment between the spin of a target halo (${\vec{S}}$ ) and the orbital angular momentum of its neighbor (${\vec{L}}$). In the spin-orbit angle distribution, the flybying neighbors show a weaker prograde alignment with their target halos than the merging neighbors do. With respect to the nearest filament, the flybying neighbor has a behavior different from that of the merging neighbor. Finally, we discuss the physical origin of two interaction types.

• The Bulletin of The Korean Astronomical Society
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• v.46 no.1
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• pp.28.3-29
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• 2021

Galaxies are not just randomly distributed in space; instead, a variety of galaxy alignments have been found over a wide range of scales. Such alignments are the outcome of the combined effect of interacting neighbors and the surrounding large-scale structure. Here, we focus on the spin-orbit alignment (SOA) of galaxy pairs, the dynamical coherence between the spin of a target galaxy and the orbital angular momentum of its neighbor. Based on a recent cosmological hydrodynamic simulation, the IllustrisTNG project, we identify paired galaxies with mass ratios from 1/10 to 10 at z = 0 and statistically analyze their spin-orbit angle distribution. We find a clear preference for prograde orientations (i.e., SOA), which is more prominent for closer pairs. The SOA is stronger for less massive targets in lower-density regions. The SOA witnessed at z = 0 has been developed progressively since z = 2. There is a clear positive correlation between the alignment strength and the interaction duration with its current neighbor. Our results suggest the scenario in which the SOA is developed mainly by interactions with a neighbor for an extended period of time, rather than by the primordial torque exerted by the large-scale structure.

• Journal of The Korean Astronomical Society
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• v.56 no.2
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• pp.149-157
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• 2023

The propagation speed of a circumstellar pattern revealed in the plane of the sky is often assumed to represent the expansion speed of the wind matter ejected from a post-main-sequence star at the center. We point out that the often-adopted isotropic wind assumption and the binary hypothesis as the underlying origin for the circumstellar pattern in the shape of multilayered shells are, however, mutually incompatible. We revisit the hydrodynamic models for spiral-shell patterns induced by the orbital motion of a hypothesized binary, of which one star is losing mass at a high rate. The distributions of transverse wind velocities as a function of position angle in the plane of the sky are explored along viewing directions. The variation of the transverse wind velocity is as large as half the average wind velocity over the entire three dimensional domain in the simulated models investigated in this work. The directional dependence of the wind velocity is indicative of the overall morphology of the circumstellar material, implying that kinematic information is an important ingredient in modeling the snapshot monitoring (often in the optical and near-infrared) or the spectral imaging observations for molecular line emissions.

• Journal of Astronomy and Space Sciences
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• v.29 no.2
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• pp.151-161
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• 2012

An intensive analysis of 148 timings of V700 Cyg was performed, including our new timings and 59 timings calculated from the super wide angle search for planets (SWASP) observations, and the dynamical evidence of the W UMa W subtype binary was examined. It was found that the orbital period of the system has varied over approximately $66^y$ in two complicated cyclical components superposed on a weak upward parabolic path. The orbital period secularly increased at a rate of $+8.7({\pm}3.4){\times}10^{-9}$ day/year, which is one order of magnitude lower than those obtained by previous investigators. The small secular period increase is interpreted as a combination of both angular momentum loss (due to magnetic braking) and mass-transfer from the less massive component to the more massive component. One cyclical component had a $20.^y3$ period with an amplitude of $0.^d0037$, and the other had a $62.^y8$ period with an amplitude of $0.^d0258$. The components had an approximate 1:3 relation between their periods and a 1:7 ratio between their amplitudes. Two plausible mechanisms (i.e., the light-time effects [LTEs] caused by the presence of additional bodies and the Applegate model) were considered as possible explanations for the cyclical components. Based on the LTE interpretation, the minimum masses of 0.29 $M_{\odot}$ for the shorter period and 0.50 $M_{\odot}$ for the longer one were calculated. The total light contributions were within 5%, which was in agreement with the 3% third-light obtained from the light curve synthesis performed by Yang & Dai (2009). The Applegate model parameters show that the root mean square luminosity variations (relative to the luminosities of the eclipsing components) are 3 times smaller than the nominal value (${\Delta}L/L_{p,s}{\approx}0.1$), indicating that the variations are hardly detectable from the light curves. Presently, the LTE interpretation (due to the third and fourth stars) is preferred as the possible cause of the two cycling period changes. A possible evolutionary implication for the V700 Cyg system is discussed.

• Journal of the Korean Society for Aeronautical & Space Sciences
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• v.50 no.3
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• pp.203-214
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• 2022

As the global demand for small satellites weighing less than 500 kg increases, the development and operation of dedicated small launch vehicles increase significantly. The responsiveness of a launch vehicle that puts a small satellite into a target orbit at the desired time is attracting attention. As a result, interest in the air launch is increasing in the rapid establishment of a constellation. As the demand for small satellites in south Korea increases, this study performed analyses on the applicability of an air launch vehicle using a large civil aircraft considering the geographical environment. In terms of responsiveness, mission response times were compared and analyzed for air launch vehicles and ground small and large vehicles. In addition, an air vehicle and a small ground vehicle were quantitatively compared and analyzed for the orbital insertion performance. As a result of the analysis, the air launch vehicle has limited responsiveness in Korea regarding rapid satellite constellation establishment. However, it can be an effective alternative for low inclination angle orbit insertion with the benefit of a fast turnaround time. Furthermore, the performance of the orbital injection is close to that of the ground small launch vehicle, and the high efficiency in terms of the required propellant mass is possible, so air launch can be an effective launch means for putting small satellites into orbit in Korea.