• Clean Technology
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• v.28 no.3
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• pp.249-257
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• 2022

The adsorption equilibria of nitrogen on a region of nanoporous carbonaceous adsorbent with local molecular orientation (LMO) were calculated by grand canonical Monte Carlo simulation at 77.16 K. Regions of LMO of identical size were arranged on a regular lattice with uniform spacing. Microporosity was predominately introduced to the model by removing successive out-of-plane domains from the regions of LMO and tilting pores were generated by tilting the basic structure units. This pore structure is a more realistic model than slit-shaped pores for studying adsorption in nanoporous carbon adsorbents. Their porosities, surface areas, and pore size distributions according to constrained nonlinear optimization were also reported. The adsorption in slit shaped pores was also reported for reference. In the slit shaped pores, a clear hysteresis loop was observed in pores of greater than 5 times the nitrogen molecule size, and in capillary condensation and reverse condensation, evaporation occurred immediately at one pressure. In the LMO pore model, three series of local condensations at the basal slip plane, armchair slip plane and interconnected channel were observed during adsorption at pore sizes greater than about 6 times the nitrogen molecular size. In the hysteresis loop, on the other hand, evaporation occurred at one or two pressures during desorption.

• Korea-Australia Rheology Journal
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• v.19 no.3
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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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• v.11 no.4
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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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• v.23 no.11
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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.

• The Bulletin of The Korean Astronomical Society
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• v.42 no.2
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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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• v.33 no.6
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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.

• The Bulletin of The Korean Astronomical Society
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• v.39 no.1
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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.

• Journal of the Korean Magnetic Resonance Society
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• v.6 no.1
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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.

• Proceedings of the Korean Magnetic Resonance Society Conference
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• 2002.08a
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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

• Journal of the Society of Cosmetic Scientists of Korea
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• v.30 no.3 s.47
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• pp.295-305
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• 2004

Colloid and surface chemistry have been focused on surface area and surface energy. Local surface properties such as surface density, interaction, molecular orientation and reactivity have been one of interesting subjects. Systems of such surface energy being important would be listed as association colloid, emulsion, particle dispersion, foam, and 2-D surface and film. Such nanoparticle systems would be applied to drug delivery systems and functional cosmetics with biocompatible and degradable materials, while nanoparticles having its size of several nm to micron, and wide surface area, have been accepted as a possible drug carrier because their preparation, characteristics and drug loading have been inves-tigated. The biocompatible carriers were also used for the solubilization of insoluble drugs, the enhancement of skin absorption, the block out of UV radiation, the chemical stabilization and controlled release. Nano/micro emulstion system is classified into nano/microsphere, nano/microcapsule, nano/microemulsion, polymeric micelle, liposome according to its prep-aration method and size. Specially, the preparation method and industrial applications have been introduced for polymeric micelles self-assembled in aqueous solution, nano/microapsules controlling the concentration and activity of high concen-tration and activity materials, and monolayer or multilayer liposomes carrying bioactive ingredients.