• Mass Spectrometry Letters
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• v.7 no.1
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• pp.16-20
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• 2016

Characterization of intact protein structures in the gas phase using electrospray ionization combined with ion mobility mass spectrometry has become an important tool of research. However, the biophysical properties that govern the structures of protein ions in the gas phase remain to be understood. Here, we investigated the impact of host-guest complexation of ubiquitin (Ubq) with macrocyclic host molecules, cucurbit[n]urils (CB[n]s, n = 6, 7), on its structure in the gas phase. We found that CB[n] complexation induces the formation of compact Ubq ions. Both CB[6] and CB[7] exhibited similar effects despite differences in their binding properties in solution. In addition, CB[n] attachment prevented Ubq from unfolding by collisional activation. Based on the experimental results, we suggest that CB[n]s prevent unfolding of Ubq during transfer to the gas phase to promote the formation of compact protein ions. Furthermore, interaction with positively charged residues per se is suggested to be the most important factor for the host-guest complexation effect.

• Proceedings of the Korean Biophysical Society Conference
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• 2003.06a
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• pp.73-73
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• 2003

We report here the results on N-acetyl-N'-methylamide of alanine (Ac-Ala-NHMe) calculated using the ab initio molecular orbital method with the self-consistent reaction field (SCRF) theory at the HF level with the 6-3l+G(d) basis set to investigate the conformational preference of alanine depending on the backbone torsion angles $\square$ and$\square$ in the gas phase, chloroform, and water. There are seven local minima (LM) in the gas phase and two additional LM are found in chloroform and water. These two additional LM A (an $\square$-helical structure) and F (a polyproline structure) are stabilized only in solutions. In the gas phase, the lowest LM is the conformation C with a C$\sub$7/ intramolecular hydrogen bond and the relative conformational energies range from 0.3 to 6.0 ㎉/mol. In chloroform, the lowest LM is the conformation E (an extended structure) and the relative conformational energies range from 0.7 to 4.9 ㎉/mol. In particular, we identified 14 possible transition states connecting between seven LM in the gas phase. The search for transition states probable in chloroform and water is now in progress.

• Proceedings of the Korean Nuclear Society Conference
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• 2002.05a
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• pp.420.1-420
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• 2002

Thermal decomposition reaction of gas-phase UO2(hfacac)2. THF was investigated in a static cell. IR spectroscopic method was used to study the thermal decomptsition of gas phase uranyl complexes. The decomposition reaction products were separated by using thermal-gradient fractional sublimation method utilizing the differences in their volatility.

• Proceedings of the KSME Conference
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• 2004.04a
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• pp.1903-1908
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• 2004

A preconditioned numerical method for gas-liquid two-phase flows is applied to solve cavitating flow. The present method employs a finite-difference dual time-stepping integration procedure and the MUSCLTVD scheme. A homogeneous equilibrium cavitation model is used. The present density-based numerical method permits simple treatment of the whole gas-liquid two-phase flow field, including wave propagation, large density changes and incompressible flow characteristics at low Mach number. Some internal flows such as convergent-divergent nozzles are computed using this method. Comparisons of predicted and experimental results are provided and discussed.

• Korean Journal of Metals and Materials
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• v.49 no.1
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• pp.46-51
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• 2011

Real-time formation of $L1_0$ phase of FePt nanoparticles in the gas phase during ultrasonic-spray pyrolysis is first discussed in the present study. Without any post heat treatment, $L1_0$ phase of FePt nanoparticles appeared at the temperature above $900^{\circ}C$ in the gas phase synthesis. X-ray diffractometry (XRD) and transmission electron microscopy (TEM) studies revealed that FePt nanoparticles less than 10 nm in size contained small volume of $L1_0$ fct phase. However, in other samples obtained at the temperature below $900^{\circ}C$, iron oxide phase co-existed and no evidence of phase transformation was found. Thus, it is anticipated that the time of flight of particles required for crystallization and phase transformation was extended according to the increase of the collision rate. Finally, magnetic properties represented by coercivity and saturation magnetization and functional groups on the particle surface were discussed based on VSM and FT-IR results.

• Bulletin of the Korean Chemical Society
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• v.33 no.3
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• pp.917-924
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• 2012

The conformational study of glycerol has been carried out using the M06-2X/cc-pVTZ level of theory in the gas phase and the SMD M06-2X/cc-pVTZ level of theory in water in order to understand its conformational preferences and solvation effects. Most of the preferred conformers of glycerol have two $C_5$ hydrogen bonds in the gas phase, as found by the analysis of calorimetric data. It has been known that the solvation drove the hydrogen bonds of glycerol to be weaker and its potential surface to be fatter and that glycerol exists as an ensemble of many feasible local minima in water. The calculated populations of glycerol in the gas phase and in water are consistent with the observed values, which are better than the previously calculated ones at the G2(MP2), CBS-QB3, and SM5.42 HF/6-31G(d) levels of theory.

• 한국전산유체공학회:학술대회논문집
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• 2005.10a
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• pp.169-177
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• 2005

A high resolution scheme for solving gas-liquid two-phase flows with cavitation is described. This scheme uses the curvilinear coordinate grid and solves the density based momentum equations for mixture of gas-liquid medium with a preconditioning method to treat both compressible and incompressible flow characteristics. The present preconditioned method is based on the Runge-Kutta explicit finite-difference scheme, and is improved by using the diagonalization, the flux difference splitting and the MUSCL-TVD schemes to save computational effort and to increase stability and resolvability, especially at gas-liquid contact surfaces. A homogeneous equilibrium cavitation model is used to treat the gas-liquid two-phase medium in cavitating flow as a locally homogeneous pseudo-single-phase medium. Therefore, it is easy to solve cavitating flow, including wave propagation, large density changes and incompressible flow characteristic at low Mach number. Some numerical results obtained by the present scheme are shown.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.20 no.11
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• pp.3695-3705
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• 1996

We designed the hot wind tunnel to reproduce the conditions of utility boiler and carried out its performance test, in order to investigate the particulate two-phase flow behaviour, the fouling and heat transfer characteristics to the heat exchanger. The hot wind tunnel introduces the control system to control the temperature in the test section. The particle is injected into the hot gas stream. The fouling probe (cylindrical tube) is positioned normal to the particulate gas-particle two-phase flow and cooled by the air. The temperature of gas and cooling air, and temperature in the fouling probe are measured as a function of time, giving the local and averaged heat transfer and fouling factor. The shape of particulate deposition adhered to the fouling probe is also observed.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.20 no.5
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• pp.1700-1716
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• 1996

The two-dimensional, unsteady, laminar conservation equations for mass, momentum, energy and species transport in the gas phase and mass, momentum and energy in the liquid phase are solved simultaneously in spherical coordinates in order to study heating and vaporization of a droplet entrained in the oscillating flow. The numerical solution gives the velocity and temperature distribution in both gas and liquid phase as a function of time. When the gas flow oscillates around an vaporizing droplet, the liquid flow circulates in the clockwise or counterclockwise direction and the temperature distribution in the liquid phase changes its shapes, depending on the gas fow direction. When the gas flow changes its direction of circulating liquid flow is opposite to the gas flow, forming two vortex circulating in the opposite direction. During the heating period, the difference in the maximum and minimum temperature is large, followed by the almost uniform temperature slightly below the boiling temperature. The mass and heat transfer from the droplet depend on the droplet temperature, droplet diameter and the magnitude of relative velocity, giving the droplet lifetime different from the d$^{2}$-law.

• Journal of Sensor Science and Technology
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• v.14 no.3
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• pp.186-190
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• 2005

This paper describes the development of a surface acoustic wave gas sensor that is designed to detect volatile gas by monitering phase change of output signal as a function of time. The sensor consists of SAW oscillators with a center frequency of 100 MHz fabricated on $128^{\circ}$ Y-Z $LiNbO_{3}$ substrates. Experimental results, which show the phase change of output signal under the absorption of volatile gas onto sensors, are presented. The proposed sensor has the properties of high sensitivity compare to the conventional SAW gas sensor and chemical selectivity. Thus, it is thought these results are applicable for use in sensor array of an high performance electronic nose system.