• Bulletin of the Korean Chemical Society
• /
• v.31 no.3
• /
• pp.595-598
• /
• 2010

Ab initio and DFT molecular orbital calculations predict that acetyl radical reacts with acetylene through interactions primarily involving the SOMO of the radical and the in-plane ${\pi}$-bond of acetylene. An energy barrier (${\Delta}E_1$) of 39.6 kJ $mol^{-1}$ is predicted for the preferred anti arrangement of reactants at the CCSD(T)/cc-pVDZ//BHandHLYP/cc-pVDZ level of theory. NBO analysis reveals additional interactions between the radical SOMO and the nearby C-H ${\sigma}$-bond in acetylene worth about 10% of the total transition state interaction energy. This type of orbital interaction has not previously been observed in radical addition reactions involving C-C ${\pi}$-bonds.

• Journal of The Korean Astronomical Society
• /
• v.45 no.4
• /
• pp.101-110
• /
• 2012

I present here one approach to general relativistic radiation hydrodynamics. It is based on covariant tensor conservation equations and considers only the frequency-integrated total energy and momentum exchange between matter and the radiation field. It is also a mixed-frame formalism in the sense that, the interaction between radiation and matter is described with quantities in the comoving frame in which the interaction is often symmetric in angle while the radiation energy and momentum equations are expressed in the fixed frame quantities in which the derivatives are simpler. Hence, this approach is intuitive enough to be applied straightforwardly to any spacetime or coordinate. A few examples are provided along with caveats in this formalism.

• Bulletin of the Korean Chemical Society
• /
• v.18 no.9
• /
• pp.958-961
• /
• 1997

The compatibility and the surface structure of blends of poly(styrene-co-acrylonitrile) (SAN) with either poly(methyl methacrylate) (PMMA) or hydrolyzed PMMA (H-PMMA) were studied in terms of film thickness, interaction, and surface free energy difference on the basis of X-ray photoelectron spectroscopy (XPS), attenuated total reflection Fourier transform IR spectroscopy and atomic force microscopy. The XPS measurement showed that the surface enrichment of (PMMA/SAN) blends with different AN contents of SAN and with different carboxyl acid contents of PMMA was dependent on the molecular interaction, the surface free energy difference between components and the sample preparation history. It was found that the compatibility of H-PMMA and SAN was reduced with increasing carboxyl acid content of PMMA.

• Journal of the Semiconductor & Display Technology
• /
• v.7 no.3
• /
• pp.35-39
• /
• 2008

We study the interaction of acetone molecule $[(CH_3)_2CO]$ on Si(001) surface using density functional theory. An acetone molecule is adsorbed on a Si atom of the Si dimer of the Si(001) surface. The adsorption of the acetone molecule on the Si atom at lower height between the two Si atoms of the dimer is more favorable than that on the Si atoms at upper height. Then we calculate an energy variation of dissociation and four-membered ring structures of the acetone molecule adsorbed on the Si surface. Total energy difference between the two structures is about 0.05 eV, indicating that the two structures are almost equally stable. Energy barrier exists when a hydrogen atom is dissociated and adsorbed on the other Si atom of the dimer, while energy barrier does not exist when the adsorbed acetone molecule changes to four-membered ring structure, except for the rotation of the acetone molecule along z-direction. Therefore, four-membered ring structure is kinetically more favorable than the dissociation structure when the acetone molecule is adsorbed on the Si(001) surface.

• Nuclear Engineering and Technology
• /
• v.3 no.1
• /
• pp.21-31
• /
• 1971

The part of the work of plastic deformation of metal goes into the changes in the total surface free energy. This contribution is dependent on the specific surface free energy, which is affected by the environment. Based on thermodynamical approach, volume constancy requirement and adsorption induced two distinct dislocation interaction mechanisms for strengthening or weakening of metals at surface, theoretical derivation has been made to show that the environmental contribution on the strain hardening, the stress and the energy required for plastic deformation can be expressed in terms of solid surface tension in vacuum (${\gamma}$$_{s}$), interfacial tension (${\gamma}$$_{se}$ ), surface dislocation density ($\rho$$_{s}$), internal dislocation density ($\rho$$_{i}$) and fraction of surface site uncoverage (f). On the basis of theoretical derivation, the various mechanical behaviours under different environments are predicted.d.d.

• Journal of the Korean Magnetics Society
• /
• v.17 no.4
• /
• pp.152-155
• /
• 2007

We have studied electronic structures and magnetic properties of $YMnO_3,\;ScManO_3$ with hexagonal structure using Full Potential Linearized Augmented Plane Wave (FLAPW) method based on LSDA method. LSDA calculation results show that multiferroic $YMnO_3$ shows energy gap due to hexagonal symmetry and magnetic interaction. Because of insulating gap and small Y ion, $YMnO_3$ shows magnetic and ferroelectric state. However, $ScMnO_3$ does not show the energy gap because of strong hybridization of Mn-O for LSDA calculation. We confirmed the stability of multiferroic state for $YMnO_3\;and\;ScManO_3$ using total energy calculations. The antiferromagnetic and ferroelectric states have the lowest energy about 100 meV.

• Journal of the Korean Magnetics Society
• /
• v.24 no.4
• /
• pp.97-100
• /
• 2014

We have studied electronic and magnetic structure of Mn-dimer molecule using OpenMX method based on density functional method. The calculated density of states shows that the four O atoms split $e_g$ and $t_{2g}$ energy levels. The energy splitting by the crystal field is smaller than bulk MnO with cubic structure, because of small coordination number of atoms. Total energy with antiferromagnetic spin configuration is lower than that of ferromagnetic configurations. Calculated exchange interaction J between Mn atoms is one order larger than that of the other Mn-O magnetic molecules. That comes from the direct exchange interaction between Mn 3d orbitals and the super-exchange interactions caused by strong ${\sigma}$-bonding of Mn-O orbitals.

• Macromolecular Research
• /
• v.8 no.6
• /
• pp.292-297
• /
• 2000

The theoretical synthesis of the isotactic and syndiotactic poly(methyl methacrylate) were carried out as a model for real polymerization reactions following the normal chain reaction processes by repeating the uniform localization of wave functions with inclusion of the interaction between the end group of the cluster and an attaching molecule by the elongation method, and then, the calculated value was compared with the usual PM$_3$ calculation. The results revealed that a reaction of cluster with monomer molecules has made it possible to calculate the electronic structure and total energy of polymer with nearly infinite length and a matrix of constant dimension. The isotactic poly(methyl methacrylate) is more stable than syndiotactic one. The same tendency have been found between the experimentally measured properties and a calculated total energy to explain the chain motion in isotatic and syndiotactic poly(methyl methacrylate).

• Nuclear Engineering and Technology
• /
• v.49 no.8
• /
• pp.1758-1771
• /
• 2017

In this study, to determine the most effective alloy for shielding against gamma-rays, the gamma-ray shielding parameters of six types of cerrobend alloys have been investigated. Gamma-ray interaction with the cerrobend alloys has been discussed mainly in terms of total mass attenuation coefficient (${\mu}_t$), half value layer (HVL), tenth value layer (TVL), effective atomic number ($Z_{eff}$), and effective electron density ($N_{eff}$). These parameters have been calculated by theoretical approach using the ParShield program in a photon energy range between 0.1 MeV and 100 GeV. The dependence of these parameters on the incident photon energy and chemical composition of the cerrobend alloys has been studied.

• Bulletin of the Korean Chemical Society
• /
• v.27 no.4
• /
• pp.495-502
• /
• 2006

Intramolecular energy flow and C-$H_{methyl}$ and C-$H_{ring}$ bond dissociations in vibrationally excited toluene in the collision with HF have been studied by use of classical trajectory procedures. The energy lost by the vibrationally excited toluene upon collision is not large and it increases slowly with increasing total vibrational energy content between 20,000 and 45,000 $cm ^{-1}$. Above the energy content of 45,000 $cm ^{-1}$, however, energy loss decreases. Furthermore, in the highly excited toluene, toluene gains energy from incident HF. The temperature dependence of energy loss is negligible between 200 and 400 K. Energy transfer to or from the excited methyl C-H bond occurs in strong collisions with HF transferring relatively large amount of its translational energy (>> $k_BT$) in a single step, whereas energy transfer to the ring C-H bond occurs in a series of small steps. When the total energy content $E_T$ of toluene is sufficiently high, either C-H bond can dissociate. The C-$H_{methyl}$ dissociation probability is higher than the C-$H_{ring}$ dissociation probability. The dissociation of the ring C-H bond is not the result of the intermolecular energy flow from the direct collision between the ring C-H and HF but the intramolecular flow of energy from the methyl group to the ring C-H stretch. The C-$H_{ring}$${\cdot}{\cdot}{\cdot}$HF interaction is not important in transferring energy and in turn bond dissociation.