• Bulletin of the Korean Chemical Society
• /
• v.19 no.6
• /
• pp.634-641
• /
• 1998

Quasiclassical trajectory calculations were carried out for the reactions of $H+H_2$ (V=O, J=O) and its isotope variants on the Siegbahn-Liu-Truhlar-Horowitz potential energy surface for the relative energies E between 6 and 150 kcal/mol. The goal of the work was to understand the inter- and intramolecular isotope effects. We examine the relative motion of reactants during the collision using the method of analysis that monitors the intermolecular properties (internuclear distances, geometry of reactants, and final product). As in other works, we find that the heavier the incoming atom is, the greater the reaction cross section is at the same collision energy. Using the method of analysis we prove that the intermolecular isotope effect is contributed mainly by differences in reorientation due to the different reduced masses. We show that above E=30 kcal/mol recrossing also contributes to the intermolecular isotope effect. For the intramolecular isotope effect in the reactions of H+HD and T+HD, we reach the same conclusions as in the systems of $O(^3P)+HD$, F+HD, and Cl+HD. That is, the intramolecular isotope effect below E=150 kcal/mol is contributed by reorientation, recrossing, and knockout type reactions.

• Mass Spectrometry Letters
• /
• v.8 no.1
• /
• pp.1-7
• /
• 2017

Studies performed on heterogeneous reactions of hydroxyl radicals (OH) in aerosol materials of tropospheric interest are presented, focusing on the chemical ionization mass spectrometric approach. Kinetic investigations of these reactions reduced deviation in the estimation of OH concentration in the troposphere by atmospheric modeling from field measurements. Recently, OH uptake was investigated under wet conditions to acquire kinetic information under more realistic conditions representative of the troposphere. The information on the mechanism and kinetics of OH uptake by tropospheric aerosol materials will contribute to the updating of atmospheric models, allowing a better understanding of the troposphere.

• Bulletin of the Korean Space Science Society
• /
• 2008.10a
• /
• pp.22.3-22.3
• /
• 2008

We present the results of the investigations of high dispersion spectra of two stars. These are the eclipsing binary RR Lyn, and $\rho$ Pup - the prototype of the group of pulsating variables. The spectra were obtained at 1.8 m Bohyuunsan observatory telescope, and 8.2 m VLT. We found the chemical composition. The both components of RR Lyn are Am stars (metallic line stars), but the abundance patterns of the components are not similar - the iron abundance and the abundances of other elements are surely different. For few elements the differences exceeds 1 dex. We found the abundances of 56 chemical elements in the atmosphere of $\rho$ Pup. This is one of the best stellar abundance patterns. It permits to investigate the role of the charge-exchange reactions in stellar atmospheres. These reactions can produce the abundance anomalies in the atmospheres of B-F type stars. These reactions can be one of the sources of galactic cosmic rays, and the reason of the braked rotation of A-F type chemically peculiar stars.

• Proceedings of the Korean Vacuum Society Conference
• /
• 2010.08a
• /
• pp.93-93
• /
• 2010

In this talk, I will introduce a reactive force field (ReaxFF) molecular dynamics (MD) simulation. In contrast to common MD simulations with empirical FFs, we can predict chemical reactions (bond breaking and formation) in large scale systems with the ReaxFF simulation where all of the ReaxFF parameters are from quantum mechanical calculations such as density functional theory to provide high accuracy. Accordingly, the ReaxFF simulation provides both accuracy of quantum mechanical calculations and description of large scale systems of atomistic simulations at the same time. Here, I will first discuss a theory in the ReaxFF including the differences from other empirical FFs, and then show several applications for studying chemical reactions of SiHx radicals on Si surfaces, which is an important issue in Si process.

• Journal of Industrial Technology
• /
• v.25 no.A
• /
• pp.141-149
• /
• 2005

We investigated numerically the evolutions of several chemical species which are important for film growth and particle generation in the pulsed $SiH_4$ plasmas. During the plasma-on, the $SiH_x$ concentration increases with time mainly by the generation reaction from $SiH_4$, but, during the plasma-off, decreases because of the hydrogen adsorption reaction. During the plasma-on, the concentrations of negative ions increase with time by the polymerization reactions of negative ions and those become almost zero in the sheath regions because of the electrostatic repulsion. During the plasma-off, the concentrations of negative ions decrease with time by the neutralization reactions with positive ions and some negative ions can diffuse toward the sheath regions because there is no electric field inside the reactor. The polymerized negative ions of higher mass can be reduced successfully by using the pulsed plasma process.

• Proceedings of the KSME Conference
• /
• 2008.11b
• /
• pp.3125-3130
• /
• 2008

Coal is one of the most abundant and cheapest energy sources in the earth, but its typical combustion product, $CO_2$, is related with serious recent environmental issues such as global warming. The Integrated Coal Gasification Combined Cycle (IGCC) with $CO_2$ sequestration is one of the most promising options to produce electricity using a relatively cheap fuel (coal) with minimum impact on environment. In IGCC power generation systems, some chemical reactions are required to gasify coal to produce syngases such as $H_2$ and CO, which would be burnt in the combustor to produce heat for power generation, with a penalty of additional energy consumption. In this paper, several chemical reactions for the gasification of coal are considered and their characteristics are investigated.

• Korean Chemical Engineering Research
• /
• v.52 no.6
• /
• pp.713-719
• /
• 2014

When multiple reactions of quaternary mixtures take place in a reactive distillation column, the behavior of composition trajectory is analyzed by a visual-aided method. By adding additional vectors of multiple reactions and visualizing them in composition space, the composition of each component and extent of each reaction on an arbitrary stage can be easily estimated in terms of the composition trajectory and reaction cascade difference points. Moreover, for a given operating conditions, the number of total stages and position of optimum reaction zone can be determined by the visual-aided method. In this study, ethylene glycol synthesis with a side reaction is taken as an example and analyzed by the proposed graphical method. Through this method, the quaternary reactive distillation with multiple reactions can be analyzed without numerous experiments and simulations.

• Membrane Journal
• /
• v.33 no.6
• /
• pp.305-314
• /
• 2023

Various methods for removing by-products from chemical reactions are being studied to improve yield of catalytic reaction. Since the water is predominantly generated as a by-product in industrially significant reactions, it is necessary to develop the technology that can reliably remove water over a wide range of temperatures. Although several strategies using absorbents and additional dehydration reactions, have been proposed, they have limitations due to the issues such as additional energy and time consuming steps and sustainability of conversion. Membrane technology, which offers advantages such as easy operation, installation, and low maintenance costs, proves to be a promising approach for enhancing the efficiency of catalysts in various catalytic reactions. Therefore, this review discusses the removal of by-products using membranes and the associated benefits in this context.

• Tribology and Lubricants
• /
• v.11 no.5
• /
• pp.1-9
• /
• 1995

The mechanism of various spherical particles formation from wide range of tribo-systerns is suggested and deduced by the action of micro-explosion on the basis of the thermally-activated wear theory, in which the flash temperature at contact could be reached clearly upto the material molten temperature due to the secondary activation energy from the exothermic reactions involving lubricant thermo-decomposition, metals oxidation, hydrogen reactions and other possible complex thermo-reactions at the contacts. Various shapes of spherical particles generated from the tribosystem can be explained by the toroidal action of micro-explosion accompanied with the complex thermo-chemical reactions at the contact surfaces or sub-surfaces.

• Bulletin of the Korean Chemical Society
• /
• v.34 no.7
• /
• pp.2099-2104
• /
• 2013

We present here an efficient and simple method for preparation of highly active Pd heterogeneous catalyst (CNT-Pd), specifically by reaction of dichlorobis(triphenylphosphine)palladium ($Pd(PPh_3)_2Cl_2$) with thiolated carbon nanotubes (CNTs). The as-prepared CNT-Pd catalysts demonstrated an excellent catalytic activity for the carbon-carbon (C-C) cross-coupling reactions (i.e. Suzuki, Stille, and decarboxylative coupling reactions) under mild conditions. The CNT-Pd catalyst could easily be removed from the reaction mixture; additionally, in the decarboxylative coupling of iodobenzene and phenylpropiolic acid, it showed a six-times recyclability, with no loss of activity. Moreover, once its activity had decreased by repeated recycling, it could easily be reactivated by the addition of phosphine ligands. The remarkable recyclability of the decarboxylative coupling reaction is attributable to the high degree of dispersion of Pd catalysts in CNTs. Aggregation of the Pd catalysts is inhibited by their strong adhesion to the thiolated CNTs during the chemical reactions, thereby permitting their recycling.