• Bulletin of the Korean Chemical Society
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• v.35 no.4
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• pp.1023-1028
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• 2014

Protonated caffeine ($CH^+$) and glucosamine ($GH^+$) overlapped in an analysis with ion mobility spectrometryquadrupole mass spectrometry. Ethyl lactate vapor (L) at different concentrations from 0 to 22 mmol $m^{-3}$ was added as a buffer gas modifier to separate these signals. The drift times of $CH^+$ and $GH^+$ increased with L concentration. The drift time increase was associated to clustering equilibria of $CH^+$ and $GH^+$ with one molecule of L and the equilibrium of $GH^+$ was more displaced to the formation of $GLH^+$ than that of $GLH^+$. $GH^+$ clustered more to L than $CH^+$ because $GLH^+$ formed more stable hydrogen bonds (26.30 kcal/mol) than $GLH^+$ (24.66 kcal/mol) and the positive charge in $GH^+$ was more sterically accessible than in $CH^+$. The aim of this work was to use theoretical calculations to guide the selection of a buffer gas modifier for IMS separations of two compounds that overlap in the mobility spectra and predict this separation, simplifying that empirical process.

• Bulletin of the Korean Chemical Society
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• v.16 no.12
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• pp.1218-1222
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• 1995

The pKa values of benzyltetrahydrothiophenium halides 1a-f in water have been estimated by measuring the absorbances of the solution in aqueous hydroxide ion solution. Assuming that the ratios of the activity coefficients remains close to unity, the absorbance of the solution can be expressed as A/[SH]o=(εSH+εS-K[OH-])/(1+K[OH-]), where A, [SH]o, K, εSH, and εS- are the absorbance of solution, the initial concentration of 1a-f, the equilibrium constant, and the extinction coefficients for SH and S-, respectively. The εS- and K values that best fit with this equation were calculated by a nonlinear regression analysis with a large number of absorbance data determined at different [OH-] and [SH]o. The pKa values of the SH were then calculated with the relationship Ka=-log K+14. The validity of this method has been demonstrated by the excellent agreements between the experimental and literature pKa values of three organic acids. The pKa values of 1a-f estimated by this method are in the range of 12.5-15.3 and correlate well with the Hammett equation. The large negative deviation for the pKa values of 1e and 1f from the Hammett plot has been attributed to the extra hydrogen bonding between the phenyl group and water molecules attracted by the hydrophilic substituents.

• Tribology and Lubricants
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• v.21 no.2
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• pp.53-62
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• 2005

In this study a general Galerkin FE lubrication analysis method was utilized to analyze the complex lubrication performance of a spiral groove seal having an additional inner circular groove, which was designed for a chemical process mixer operating at a low speed of the maximum 500 rpm. Equilibrium seal clearance analyses under varying outer pressure revealed that the seal maintains a certain levitation seal clearance under the outer pressure of more than about 1.5 bar, regardless of a rotating speed. Also, under the normal outer pressure of 11 bar, the axial stiffness of the seal was predicted to have a high value of more than 7.0 e + 07 N/m, regardless of a rotating speed and thereby, the seal is expected to maintain a stable thickness of lubrication film under a certain external excitation acting. A seal levitation test rig was designed and constructed. Experimental results at 500 rpm agreed well with analytical predictions and the applied lubrication analysis method was verified.

• International Journal of Control, Automation, and Systems
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• v.4 no.3
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• pp.382-393
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• 2006

Mechanical system dynamics plays an important role in the area of computational structural biology. Elastic network models (ENMs) for macromolecules (e.g., polymers, proteins, and nucleic acids such as DNA and RNA) have been developed to understand the relationship between their structure and biological function. For example. a protein, which is basically a folded polypeptide chain, can be simply modeled as a mass-spring system from the mechanical viewpoint. Since the conformational flexibility of a protein is dominantly subject to its chemical bond interactions (e.g., covalent bonds, salt bridges, and hydrogen bonds), these constraints can be modeled as linear spring connections between spatially proximal representatives in a variety of coarse-grained ENMs. Coarse-graining approaches enable one to simulate harmonic and anharmonic motions of large macromolecules in a PC, while all-atom based molecular dynamics (MD) simulation has been conventionally performed with an aid of supercomputer. A harmonic analysis of a macroscopic mechanical system, called normal mode analysis, has been adopted to analyze thermal fluctuations of a microscopic biological system around its equilibrium state. Furthermore, a structure-based system optimization, called elastic network interpolation, has been developed to predict nonlinear transition (or folding) pathways between two different functional states of a same macromolecule. The good agreement of simulation and experiment allows the employment of coarse-grained ENMs as a versatile tool for the study of macromolecular dynamics.

• Proceedings of the Korean Geotechical Society Conference
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• 1999.03a
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• pp.521-528
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• 1999

As the size of our industry and population inclose, the byproducts such as municipal solid wastes, industrial wastes are in the increasing phase. The treatment of such things is rising as a social problem. Today, the final disposal of these wastes depends mostly on the landfill, and the sanitary landfill is required and designed for preventing soil and groundwater contamination. Clays have been used for a liner material of a sanitary landfill, however, the high quality clay is hard to come by and quite expensive as a lining material in our country. Using the waste lime produced abundantly every year from chemical processes was studied here, made from the proper mixing of the bentonite and the waste lime meets the regulations from the USEPA. The soil property index tests (sieve analysis, specific gravity test Atterberg limit test) were performed, and at last to confirm the sorption characteristics of the bentonite and the waste lime the sorption isotherm equilibrium test and the sorption isotherm were performed with Toluene and Ethylbenzene which are the main components of the leachate from the landfill.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.23 no.9
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• pp.1201-1212
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• 1999

A numerical analysis is performed to predict the thermal response and ablation rate for charring or non-charring material which is designed to be used as thermal protection system (TPS). The numerical program composed of in-depth energy balance equation and the aerotherm chemical equilibrium (ACE) program. The ACE program calculates various thermochemical state from ablation products. The developed numerical program is verified by comparing the reported results from literature. The sensitivity tests for input parameters are performed. The thermal behavior of ablating material is mainly affected by density of ablating material, convective heat transfer coefficient and recovery enthalpy of flow field.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.20 no.10
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• pp.3355-3360
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• 1996

To provide standard data of temperature and species concentration in a flame for calibrating the laser based combustion diagnostics, we investigated combustion characteristics of a flat flame burner(Mckennar Product). For various stoichiometric ratios we measured temperature and concentration of OH in the premixed methane/air flame with Coherent anti-Stokes Raman spectroscopy and laser induced fluorescence technique, respectively. Assuming the chemical equilibrium condition at the measured temperature, the mole fraction of the OH radical in the flame was obtained and compared with numerical analysis.

• Transactions of the Korean Society of Mechanical Engineers
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• v.18 no.7
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• pp.1789-1798
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• 1994

This paper aimed for numerical simulation of complicated gas turbine combustor with swirler. For the convenience of numerical analysis, fuel nozzle and air linear hole areas of secondary and dilution zone, which are issued to jet stream, were simplified to equivalent areas of annular type. In other to solve these problems, imaginary source terms which are corresponded to supplied fuel amount were added to those of governing equation. Chemical equilibrium model of infinite reaction rate and $k-{\epsilon}-g$ model with the consideration of density fluctuation were applied. As the result, swirl intensity contributed to mixing of supplied fuel and air, and to speed up the flame velocity than no swirl condition. Temperature profiles were higher than experimental results at the upstream and lower at the downstream, but total energy balance was accomplished. As these properties showed the similar trend qualitatively, simplified simulation method was worth to apply to complicated combustor for predicting combustion characteristics.

• Membrane and Water Treatment
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• v.7 no.6
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• pp.555-571
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• 2016

Heavy metal contamination has attracted considerable attention during recent decades due to the potential risk brought about for human beings and the environment. Several adsorbent materials are utilized for the purification of contaminated water resources among which chitosan is considered as an appropriate alternative. Copper is a heavy metal contaminants found in several industrial wastewaters and its adsorption on porous and macroporous chitosan membranes is investigated in this study. Membranes are prepared by phase inversion and particulate leaching method and their morphology is characterized using SEM analysis. Batch adsorption experiments are performed and it is found that copper adsorption on macroporous chitosan membrane is higher than porous membrane. The iso-steric heat of adsorption was determined by analyzing the variations of temperature to investigate its effect on adsorption characteristics of macroporous chitosan membranes. Furthermore, desorption experiments were studied using NaCl and EDTA as eluants. The mechanism of copper adsorption was also investigated using XPS spectroscopy which confirms simultaneous occurrence of chelation and electrostatic adsorption mechanisms.

• Proceedings of the KOSOMBE Conference
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• v.1989 no.05
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• pp.9-12
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• 1989

A preliminary study has been conducted to demonstrate the effect of laser heat treatment on Ni Ti alloy dental arch wires ($0.016"\;{\times}\;0.022"$ and $0.018"\;{\times}\;0.026"$, rectangular shape). Changes in mechanical and thermal properties and surface morphologies are investigated by using optical and scanning electron microscope (SEM), energy dispersive x-ray microprobe analysis(EDX), differential scanning calorimeter (DSC), and micro hardness tester. The results indicate that the laser can affect the thermal equilibrium state of the localized surface. Titanium rich surface film is formed by the laser treatment. The surface film and rapidly resolidified underlying structures show better chemical resistance than the matrix material. Phase transition temperatures which are related to shape recovery temperatures are changed after laser treatment. Hardness of resolidified area and heat affected zone are lower than before treatment.