• Journal of the Korean institute of surface engineering
• /
• v.39 no.2
• /
• pp.76-81
• /
• 2006

Molecular dynamics simulations were carried out to investigate physical sputtering of Fe(100) substrate due to energetic ion bombardments. Repulsive interatomic potentials at short internuclear distances were determined with ab initio calculations using the density functional theory. Bohr potentials were fitted to the ab initio results on diatomic pairs (Ar-Fe, Fe-Fe) and used as repulsive screened Coulombic potentials in sputtering simulations. The fitted-Bohr potentials improve the accuracy of the sputtering yields predicted by molecular dynamics for sputtering of Fe(100), whereas Moliere and ZBL potentials were found to be too repulsive and gave relatively high sputtering yields. In spite of assumptions and limitations in this simulation work, the sputtering yields predicted by the molecular dynamics method were in fairly good accordance with the obtainable experimental data in absolute values as well as in manner of the variation according to the Incident energy. Threshold energy for sputtering of Fe(100) substrate was found to be about 40 eV. Additionally, distributions of kinetic energies of sputtered atoms and their original depths could be obtained.

• Journal of Korea Technical Association of The Pulp and Paper Industry
• /
• v.30 no.3
• /
• pp.46-56
• /
• 1998

The objective of this study was to investigate the relationship between water vapor diffusion properties and the pore structure of paper. Gas-phase molecular diffusivity of water vapor through pores was determined based on the kinetic theory of gas. A mathematical model was derived to characterize the dimensional changes of the pore caused by the fiber-swelling mechanism. A modified-Fickean diffusion model was designed to simulate the water-vapor diffusion phenomena in porous paper web. Structural characterisocs of paper pores including the tortuosity and the shape factor was studied on a theoretical basis of Knudsen flow diffusion. Results are summarized as follows: 1. The theoretical water vapor diffusivity in gas-phase was 0.092$cm^2$ /min, 2. Porosity was inversely proportional to the degree of wet-swelling of paper, 3. Solid-phase water-diffusivity of fiber was 1.2 $ \times 10^{-5}cm^2/min$, 4. Modified diffusion model was fairly consistent to the experimental data (from part I), and 5. The Fickean pore tortuosity, ranging from 1,000 to 2,500, was in inverse proportion to the porosity of paper, and the Knudsen shape factor and length-angle factor for micro-pores in paper were 0.5~3.5 and about 340, respectively.

• Bulletin of the Korean Chemical Society
• /
• v.32 no.7
• /
• pp.2301-2305
• /
• 2011

The potential energy surface (PES) for the loss of HCN or HNC from the pyrazine molecular ion was determined based on quantum chemical calculations using the G3//B3LYP method. Four possible dissociation pathways to form four $C_3H_3N^{+{{\bullet}}$ isomers were examined. A Rice-Ramsperger-Kassel-Marcus quasi-equilibrium theory model calculation was performed to predict the dissociation rate constant and the product branching ratio on the basis of the obtained PES. The resultant rate constant for the HCN loss agreed with the previous experimental result. The kinetic analysis predicted that the formation of $CH=CHN{\equiv}CH^{+{\bullet}}+HCN$ was predominant, which occurred by three consecutive steps, a C-C bond cleavage to form a linear intermediate, a rearrangement to form an H-bridged intermediate, and elimination of HCN.

• Bulletin of the Korean Chemical Society
• /
• v.33 no.12
• /
• pp.4098-4102
• /
• 2012

The potential energy surface (PES) for the loss of HCN from the pyrimidine molecular ion has been explored using quantum chemical calculations. Possible reaction pathways to form five $C_3H_3N^{+{\bullet}}$ isomers have been obtained with Gaussian 4 model calculations. The rate constant for the HCN loss and the product branching ratio have been calculated using the Rice-Ramsperger-Kassel-Marcus theory on the basis of the obtained PES. The resultant rate constant agrees with the previous experimental result. By a kinetic analysis, it is proposed that the formation of $CH=CHC{\equiv}NH^{+{\bullet}}$ is favored near the dissociation threshold, while the formation of $CH=CHN{\equiv}CH^{+{\bullet}}$ is favored at high energies.

• Bulletin of the Korean Chemical Society
• /
• v.11 no.4
• /
• pp.303-306
• /
• 1990

Kinetic studies were carried out for the redox reaction of $[Co(NH_3)_4(C_2O_4)]^+$ with aqueous $[Fe(H_2O)_6]^{2+}$ solution in the present of $H^+$ by UV/VIS-spectrophotometric method. It was found that the order of $H^+$ for the reaction is first one in the higher $H^+$ concentration range of $1.67×10^{-1} M{\sim}1.00 M,$ while second order in the lower range of $6.30×10^{-2} M{\sim}1.67{\times}10^{-1} M.$ Reaction order of the substrates was found to be first order with respect to each of them. Accordingly overall reactions are third or fourth order. The results of calculation for the Extended Huckel Molecular Orbital theory contribute to estimate the preferred intermediates, bridging form of binuclear complex. On the basis of these results, we propose that this redox reaction proceed via inner-sphere reaction mechanism.

• Journal of the Institute of Electronics Engineers of Korea SD
• /
• v.41 no.6
• /
• pp.25-31
• /
• 2004

In this paper, we introduce kinetic Monte Carlo (kMC) methods for simulating diffusion process in nano-scale device fabrication. At first, we review kMC theory and backgrounds and give a simple point defect diffusion process modeling in thermal annealing after ion (electron) implantation into Si crystalline substrate to help understand kinetic Monte Carlo methods. kMC is a kind of Monte Carlo but can simulate time evolution of diffusion process through Poisson probabilistic process. In kMC diffusion process, instead of. solving differential reaction-diffusion equations via conventional finite difference or element methods, it is based on a series of chemical reaction (between atoms and/or defects) or diffusion events according to event rates of all possible events. Every event has its own event rate and time evolution of semiconductor diffusion process is directly simulated. Those event rates can be derived either directly from molecular dynamics (MD) or first-principles (ab-initio) calculations, or from experimental data.

• Bulletin of the Korean Chemical Society
• /
• v.35 no.9
• /
• pp.2717-2722
• /
• 2014

The reaction mechanism between azacyclopropenylidene and epoxypropane has been systematically investigated employing the second-order M${\o}$ller-Plesset perturbation theory (MP2) method to better understand the reactivity of azacyclopropenylidene with four-membered ring compound epoxypropane. Geometry optimization, vibrational analysis, and energy property for the involved stationary points on the potential energy surface have been calculated. It was found that for the first step of this reaction, azacyclopropenylidene can insert into epoxypropane at its C-O or C-C bond to form spiro intermediate IM. It is easier for the azacyclopropenylidene to insert into the C-O bond than the C-C bond. Through the ring-opened step at the C-C bond of azacyclopropenylidene fragment, IM can transfer to product P1, which is named as pathway (1). On the other hand, through the H-transferred step and subsequent ring-opened step at the C-N bond of azacyclopropenylidene fragment, IM can convert to product P2, which is named as pathway (2). From the thermodynamics viewpoint, the P2 characterized by an allene is the dominating product. From the kinetic viewpoint, the pathway (1) of formation to P1 is primary.

• Korean Membrane Journal
• /
• v.5 no.1
• /
• pp.43-53
• /
• 2003

The selectivity of a gas in the carbon molecular sieve membrane (CMSM) can be expressed as the ratio of the product of the diffusivity and the solubility of two different gases. The diffusivity is also expressed as the product of the entropy and the total energy (kinetic and potential energy) in the nano-sized pore of the membrane. The present study calculates the entropic-energy and selectivity of penetrant gases such as H$_2$, O$_2$, N$_2$, and CO$_2$ from the gas-in-a box theory to physically analyze the diffusivity of penetrant gas in slit-shaped pore of CMSM focusing on the restriction of gas motion based on the size difference between penetrant gas pairs. The contribution of each energy term is converted to entropic term separately. By the conjugated calculation for each entropic-energy, the entropic effects on diffusivity-selectivity for gas pairs such as H$_2$/N$_2$, CO$_2$/N$_2$, and O$_2$/N$_2$ were analyzed within active pore of CMSM. In the activated diffusion domain, the calculated value of entropic-selectivity lies between 9.25 and 111.6 for H$_2$/N$_2$, between 3.36 and 6.0 for CO$_2$/N$_2$, and between 1.25 and 16.94 for O$_2$/N$_2$, respectively. The size decrement of active pore in CMSM had the direct effect on the reduction of translational entropic-energy and the contribution of vibrational entropic-energy for N$_2$, O$_2$, and H$_2$ was almost negligible. However, the vibrational entropic term of CO$_2$ might extravagantly affect on the entropic-selectivity.

• Journal of The Korean Association For Science Education
• /
• v.18 no.4
• /
• pp.589-600
• /
• 1998

The present study tested the hypothesis that adolescent's prefrontal lobe growth plateau and spurt exists and that this plateau and spurt influence students' ability to reason scientifically and to learn theoretical science concepts. In theory, maturation of the prefrontal lobes during early adolescence allows for improvements in students' abilities to inhibit task-irrelevant information and coordinate task-relevant information, which along with both physical and social experience, influences scientific reasoning ability and the ability to reject scientific misconceptions and accept scientific conceptions. Two hundred six students ages 13 to 16 years enrolled in four Korean secondary schools were administered tests of prefrontal lobe functions, scientific reasoning, and theoretical concepts derived from kinetic-molecular theory. A series of 14 lessons designed to teach the concepts were then taught. The concepts test was then re-administered following instruction. As predicted among the 14-year-olds, performance on the measures of prefrontal lobe functions, scientific reasoning, and conceptual change remained similar or regressed. Performance then improved considerably among the 15 and 16-year-olds. Because so few of the present students were able to undergo this apparently necessary conceptual change, the value of introducing theoretical concepts to early adolescent is questioned.

• Journal of the Korean earth science society
• /
• v.25 no.4
• /
• pp.214-221
• /
• 2004

The purpose of this study is to inquire into the effects of teaching methods in the class on the conceptual change of atmospheric pressure for middle school students. After analyzing the concept of atmospheric pressure in the middle school science textbooks on the present 7th Curriculum, classes were performed adopting classified Method A and Method 3. For Method A, the textbook is used to explain the concept in the view of weight. For Method B, the textbook is used to approach the concept in the views of molecular movement as well as of weight. This study consists of four classes in the third grade students of middle school in Busan, where they were divided into the Method A group and the Method B group. These study was carried out with pre-post on each of these classes on the learning achievement and on the conceptual change of atmospheric pressure. The results of this study were as follows: First, the effect on the learning achievement was displayed the average score of the Method B was showing a meaningful difference comparing to the Method A. Second, the effect on the conceptual change measured by verifying the score for the difference among the averages for each sub-scale three out of four conceptual factors,'the direction of atmospheric influence and the reason','the principle of atmospheric action' and 'the atmospheric changes by the temperature rise on the surface of the earth and the reason', showed meaningful improvement. But, the one left factor,'the distribution of atmospheric pressure by altitudes and the reason', displayed no meaningful difference. Third, The concept of atmospheric pressure is better defined as the pressure created by the movement of air particles, in the view of kinetic theory of gas, rather than explained by the notion of the weight of air.