• 청정기술
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• 제28권3호
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• pp.249-257
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• 2022

Grand canonical Monte Carlo 전산모사 방법에 의하여 77.16 K에서 국부분자배향 모델을 가지는 나노 기공 탄소 흡착제에 대한 질소의 평형 흡착량을 계산하였다. 국부분자배향 모델은 일정한 공간을 가지는 규칙적인 격자에 동일한 크기를 배열하였다. 국부분자배향 영역의 연속적인 평면의 직교(out-of-plane)의 제거에 의해 미세기공을 도입하였고, 기본구조단위의 기울임을 통해 기울어진 기공을 도입하였다. 이런 기공 구조는 틈새형 기공 구조보다 나노기공을 가지는 탄소계 흡착제의 흡착 연구에 보다 현실적인 모델이 된다. 또한 이들 기공 구조에 대해 기공도, 표면적 그리고 제한된 비선형 최적화 기법을 활용하여 기공크기분포에 구하였다. 또한 참고 자료로써 틈새형 기공에서의 등온 평형흡착량도 계산하였다. 틈새형 기공에서는 질소분자의 5배 이상의 기공에서 hysteresis 루프가 관찰되었고, 모세관 응축과 응축의 역과정인 증발이 한 압력에서 한 번에 일어났다. 국부분자배향 기공모델에서는 질소분자의 크기의 6배 큰 기공에서 기저 슬립면, armchair 슬립면 그리고 상호연결된 채널에서 각각 세 가지 연속적인 응축이 관찰되었다. 탈착 과정의 hysteresis 루프에서는 단일 또는 두 압력에서 응축의 반대인 증발이 관찰되었다.

• Korea-Australia Rheology Journal
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• 제19권3호
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• pp.147-156
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• 2007

The orientation and deformation of polymer chains in a confined channel flow has been investigated. The polymer chain was modeled as a Finitely Extensible Nonlinear Elastic (FENE) dumbbell. The Brownian configuration field method was extended to take the interaction between the flow and local chain dynamics into account. Drag and Brownian forces were treated as anisotropic in order to reflect the influence of the wall in the confined flow. Both Poiseuille flow and 4 : 1 contraction flow were considered. Of particular interest was molecular tumbling of polymer chains near the wall. It was strongly influenced by anisotropic drag and high shear close to the wall. We discussed the mechanism of this particular behavior in terms of the governing forces. The dumbbell configuration was determined not only by the wall interaction but also by the flow type of the geometric origin. The effect of extensional flow on dumbbell configuration was also discussed by comparing with the Poiseuille flow.

• Korea-Australia Rheology Journal
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• 제11권4호
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• pp.321-328
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• 1999

This paper discusses the rheology of complex interfaces comprised of amphiphilic materials that are susceptible to flow-induced orientation and deformation. The consequence of the coupling of the film micro-structure to flow leads to nonlinear rheology and surface fluid dynamics. Experimental methods designed to determine the mechanical rheological material functions of fluid-fluid interfaces as well as local, molecular and morphological responses are presented. These include a newly developed interfacial stress rheometer, flow ultraviolet dichroism, and Brewster-angle microscopy. These techniques are applied to a number of complex interfaces ranging from low molecular weight amphiphiles to polymer monolayers. Nonlinear flow phenomena ranging from two-dimensional nematic responses to highly elastic surface flows that manifest surface normal stress differences and elongational viscosities are described.

• Bulletin of the Korean Chemical Society
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• 제23권11호
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• pp.1595-1603
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• 2002

In this paper we have presented the results of diffusion behavior of model systems for eight liquid n-alkanes ($C_{12}$-$C_{44}$) in a canonical (NVT) ensemble at several temperatures using molecular dynamics simulations. For these n-alkanes of small chain length n, the chains are clearly <$R_{ee}^2$>/6<$R_g^2$>>1 and non-Gaussian. This result implies that the liquid n-alkanes over the whole temperatures considered are far away from the Rouse regime, though the ratio becomes close to the unity as n increases. Calculated self-diffusion constants $D_{self}$ are comparable with experimental results and the Arrhenius plot of self-diffusion constants versus inverse temperature shows a different temperature dependence of diffusion on the chain length. The global rotational motion of n-alkanes is examined by characterizing the orientation relaxation of the end-to-end vector and it is found that the ratio ${\tau}1/{\tau}2$ is less than 3, the value expected for a isotropically diffusive rotational process. The friction constants ${\xi}$of the whole molecules of n-alkanes are calculated directly from the force auto-correlation (FAC) functions and compared with the monomeric friction constants ${\xi}_D$ extracted from $D_{self}$. Both the friction constants give a correct qualitative trends: decrease with increasing temperature and increase with increasing chain length. The friction constant calculated from the FAC's decreases very slowly with increasing temperature, while the monomeric friction constant varies rapidly with temperature. By considering the orientation relaxation of local vectors and diffusion of each site, it is found that rotational and translational diffusions of the ends are faster than those of the center.

• 천문학회보
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• 제42권2호
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• pp.42.2-42.2
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• 2017

The Large Magellanic Cloud (LMC) is a unique target to study the detail structures of molecular clouds and star-forming regions, due to its proximity and face-on orientation from us. Most part of the astrophysical subjects for the LMC have been investigated, but the magnetic field is still veiling despite its role in the evolution of the interstellar medium (ISM) and in the main force to influence the star formation process. Measuring polarization of the background stars behind interstellar medium allows us to describe the existence of magnetic fields through the polarization vector map. In this presentation, I introduce the near-infrared polarimetric results for the $39^{\prime}{\times}69^{\prime}$ field of the northeastern region of the LMC and the N159/N160 star-forming complex therein. The polarimetric observations were conducted at IRSF/SIRPOL 1.4 m telescope. These results allow us to examine both the global geometry of the large-scale magnetic field in the northeastern region and the close structure of the magnetic field in the complex. Prominent patterns of polarization vectors mainly follow dust emission features in the mid-infrared bands, which imply that the large-scale magnetic fields are highly involved in the structure of the dust cloud in the LMC. In addition, local magnetic field structures in the N159/N160 star-forming complex are investigated with the comparison between polarization vectors and molecular cloud emissions, suggesting that the magnetic fields are resulted from the sequential formation history of this complex. I propose that ionizing radiation from massive stellar clusters and the expanding bubble of the ionized gas and dust in this complex probably affect the nascent magnetic field structure.

• Bulletin of the Korean Chemical Society
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• 제33권6호
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• pp.1998-2004
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• 2012

We carried out DFT calculations for monohydrated sulfuric and phosphoric acids. We are interested in clusters which differ in orientation of hydrogen atoms only. Such molecular complexes are close in energy, since they lie in the vicinity of the global minimum energy structure on the flat potential energy surface. For monohydrated sulfuric acid we identified four different isomers. The monohydrated phosphoric acid forms five different conformers. These systems are difficult to study from the theoretical point of view, since binding energy differences in several cases are very small. For each structure, we calculated harmonic vibrational frequencies to be sure that if the optimized structures are at the local or global minima on the potential energy surface. The analysis of calculated -OH vibrational frequencies is useful in interpretation of infrared photodissociation spectroscopy experiments. We employed four different DFT functionals in our calculations. For each structure, we calculated binding energies, thermodynamic properties, and harmonic vibrational frequencies. Our analysis clearly shows that DFT approach is suitable for studying monohydrated inorganic acids with different hydrogen atom orientations. We carried out MP2 calculations with aug-cc-pVDZ basis set for both monohydrated acids. MP2 results serve as a benchmark for DFT calculations.

• 천문학회보
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• 제39권1호
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• pp.63.2-63.2
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• 2014

As a part of the "Dust, Ice, and Gas In Time" (DIGIT) key program on Herschel, we observed GSS30-IRS1, a Class I protostar located in Ophiuchus (d =125 pc), with Herschel/Photodetector Array Camera and Spectrometer (PACS). More than 70 lines were detected within a wavelength range from 50 ${\mu}m$ to 200 ${\mu}m$: CO lines from J = 14-13 to 41-40, several $H_2O$ lines of Eup = 100 K to 1500 K, 16 transitions of OH rotational lines, and two atomic [O I] lines at 63 and 145 ${\mu}m$. The [C II] line, known as a tracer of externally heated gas by the interstellar radiation field, is also detected at 158 ${\mu}m$. All lines, except [O I] and [C II], are detected only at the central spaxel of $9^{\prime\prime}.4{\times}9^{\prime\prime}.4$. The [O I] emission is extended along a NE-SW orientation, which is consistent with the known outflow direction, while the [C II] line is detected over all spaxels. One possible explanation of the detection of the [C II] line and no correlation of its spatial distribution with any other molecular emission is the existence of the enhanced ISRF nearby GSS30-IRS1. One interesting feature of GSS30-IRS1 is that the continuum emission is extended beyond the point-spread function (PSF), unlike the molecular line emission, indicative of significant external heating. The best-fit continuum model of GSS30-IRS1 with the physical structure including flared disk, envelope, and outflow shows that the internal luminosity is 11 $L_{\odot}$, and the region is also externally heated by a radiation field enhanced by a factor of 25 compared to the local standard interstellar field.

• 한국자기공명학회논문지
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• 제6권1호
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• pp.20-37
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• 2002

MnAPSO-34 and Mn-impregnated SAPO-34(Mn-SAPO-34) sample were prepared with various manganese contents and studied by electron spin resonance(ESR) and electron spin echo modulation(ESEM). Electron spin echo modulation analysis of 0.07mo1 ％ Mn(relative to p) in MnAPSO-34 with adsorbed D$_{2}$O shows two deuteriums at 0.26 nm and two at 0.36 nm from Mn. This suggests that two waters hydrate an MnO$_{4}$ configuration with a D-O bond orientation for the waters as expect for a negatively charged site at low manganese content (0.1 mol％), the ESR spectra of MnAPSO-34 and MnH-SAPO-34 exhibit the same parameters(g 2.01 and A 89 G), but the spectra obtained from MnAPSO-34 samples are better resolved. The decomposition temperature of as-synthesized MnAPSO-34 were in the range of 200-600 $^{\circ}C$ of the morpholine which is 12 $^{\circ}C$ higher than that in as-synthesized MnH-SAPO-34. Infrared spectra showed that the position of a band at 3450 $cm^{-1}$ / shifted about 15 $cm^{-1}$ / toward higher energy in MnAPSO-34 versus MnH-SAPO-34. The modulation depth of the two-pulse ESE of MnAPSO-34 with adsorbed D$_{2}$O is deeper than that of MnH-SAPO-34 with adsorbed D$_{2}$O. Three-pulse ESEM of MnAPSO-34 and MnH-SAPO-34 with adsorbed deuterium oxide shows that the local environments of manganese in the hydrated samples are different, suggesting that Mn(II) is framework substituted in MnAPSO-34 since it obviously occupies an extraframework position in MnH-SAPO-34.

• 한국자기공명학회:학술대회논문집
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• 한국자기공명학회 2002년도 International Symposium on Magnetic Resonance
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• pp.80-80
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• 2002

MnPSO-34 and Mn-impregnated SAPO-34 (Mn-SAPO-34) sample were prepared with various manganese contents and studied by electron spin resonance (ESR) and electron spin-echo modulation (ESEM). Electron spin-echo modulation analysis of 0.07mol ％ Mn(relative to p) in MnAPSO-34 with adsorbed D$_2$O shows two deuteriums at 0.25 nm and two at 0.36 nm from Mn. This suggests that two waters hydrate an MnO4 configuration with a D-O bond orientation for the waters as expect for a negatively charged site at low manganese content (0.07 mol％), the ESR spectra of MnAPSO-34 and MnH-SAPO-34 exhibit the same parameters (g 2.02 and A 87 G), but the spectra obtained from MnAPSO-34 samples are better resolved. TGA of as-synthesized MnAPSO-34 shows that the decomposition temperature in the range 200-$600^{\circ}C$ of the morpholine is 12$^{\circ}C$ higher than that in as-synthesized MnH-SAPO-34. Infrared spectra shows that the position of a band at about 15 cm-1 toward higher energy in MnAPSO-34 versus MnH-SAPO-34. The modulation depth of the two-pulse ESE of MnAPSO-34 with absorbed D$_2$O is deeper than that of MnH-SAPO-34 with absorbed D$_2$O. Three-pulse ESEM of MnAPSO-34 and MnH-SAPO-34 with absorbed deuterium oxide shows that the local environments of manganese in the hydrated samples are different, suggesting that Mn(II) is framework substituted in MnAPSO-34 since it obviously occupies an extra-framework position in MnH-SAPO-34

• 대한화장품학회지
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• 제30권3호
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• pp.295-305
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• 2004

콜로이드와 계면화학은 표면적과 표면에너지의 학문이다. 계면상의 위치에 따라서 분자밀도, 분자간의 상호작용력, 분자 배향성 그리고 반응성이 달라진다는 것은 흥미있는 주제가 되고 있다. 이러한 계면에너지가 중요하게 작용하는 시스템으로서 회합체, 에멀젼, 입자분산, 거품, 2차원적 표면이나 필름을 들 수 있다. 특히 나노 입자에 관련된 생체 적합성 재료를 사용하여 약물 전달체와 화장품 나노 소재로 이용하는데 관심이 고조되고 있다. 나노 입자는 수 nm에서 수백 nm 크기를 갖는, 넓은 표면적을 가진 콜로이드 상의 불균일 분산 입자의 일종이다. 지금까지 나노 입자의 제조, 특성 규명, 나노입자를 이용한 약물 봉입에 관한 연구가 활발히 이루어져 약물 전달체로서의 가능성이 충분히 입증되었다. 또한 난용성분 가용화 나노소재, 피부 흡수 증진용 나노소재, 자외선 차단용 나노소재, 안정화용 나노소재, 서방형 나노소재 등의 화장품 연구에 생체적합 나노전달체를 이용한 예가 보고되었다. 나노/마이크로 입자 시스템은 제조방법과 형태에 따라 나노/마이크로 스피어, 나노/마이크로 캡슐, 나노/마이크로 에멀젼, 폴리머 마이셀, 리포좀 등으로 구분된다. 수용액상에서 자기 회합체를 구성하는 나노수준의 폴리머 마이셀입자, 고농도, 고활성 물질에 대하여 농도 및 활성을 일정하게 제어할 수 있는 나노/마이크로 캡슐, 단일 이중층 또는 다층(100~800 nm)을 형성하여 여러 생리 환성 물질의 전달체로 이용되는 리포솜(liposome)에 대하여 제조방법과 산업의 응용에 대해 소개하였다.