• Polymer(Korea)
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• v.24 no.5
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• pp.682-689
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• 2000

The information related to the interaction energy between repeat units is essential for the production of useful polymer blends via molecular structure design. Based on the interaction energies obtained here, a method for the fabrication of miscible blend was suggested. An investigation related to the equilibrium phase behavior of polymer blends of various polycarbonates with various polymethacrylates was performed and then based on the obtained interaction information miscible polymer blends were produced by controling molecular structure of polymer. Binary interaction energies between repeat units were calculated from the lower critical solution temperature-type phase boundary using an equation of state combined with binary interaction model.

• Proceedings of the Korean Biophysical Society Conference
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• 1999.06a
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• pp.40-40
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• 1999

We propose a method where interaction energies and force components are calculated separately for each residue of biomolecules. It is found that the correlation factors obtained from the analysis of five types of force terms and one interaction energy term (main chain self-energy) can be used to predict a mutants free energy difference relative to wild type.(omitted)

• Rapid Communication in Photoscience
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• v.5 no.1
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• pp.8-10
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• 2016

The potential curves of OH bonds of liquid water are inhomogeneous because of a variety of interactions with other molecules and this leads to a wide distribution of vibrational frequency which hampers our understanding of the structure and dynamics of water molecules. Mixed quantum/classical (QM/CM) calculation methods are powerful theoretical techniques to help us analyze experimental data of various vibrational spectroscopies to study such inhomogeneous systems. In a type of those approaches, the interaction energy between OH bonds and other molecules is approximately represented by the interaction between the charges located at the appropriate interaction sites of water molecules. For this purpose, we re-calculated the values of charges by comparing the approximate interaction energies with quantum chemical interaction energies. We determined a set of charges at the TIP4P charge sites which better represents the quantum mechanical potential curve of OH bonds of liquid water.

• Nuclear Engineering and Technology
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• v.54 no.11
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• pp.4022-4029
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• 2022

We investigated the possibility of using graphene for control of hydrogen isotopes by exploring adsorption, reflection, and penetration of hydrogen isotopes on graphene using molecular dynamics. Reflection is the dominant interaction when hydrogen isotopes have low incident energy. Adsorption rates increase with increasing incident energy until 5 eV is reached. After 5 eV, adsorption rates decrease as incident energy increases. At incident energies greater than 5 eV, adsorption rates increase with the number of graphene layers. At low incident energies (<1 eV), no isotopic effects on interactions are observed since the predominant interaction is derived from the force of π electrons. Between 1 eV and 50 eV, heavier isotopes exhibit higher adsorption rates and lower reflection rates than lighter isotopes, due to the greater momentum of heavier isotopes. Adsorption rates are consistently higher when the incident angle of the impacting atoms is smaller between 0.5 eV and 5 eV. At higher energies (>5 eV), larger incident angles lead to higher reflection and lower penetration rates. At high incident energies (>5 eV), crumpled graphene has higher adsorption and lower penetration rates than wrinkled or unwrinkled graphene. The results obtained in this research study will be used to develop novel nanomaterials that can be employed for tritium control.

• Bulletin of the Korean Chemical Society
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• v.34 no.2
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• pp.453-459
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• 2013

In phtosynthetic light harvesting complexes, the electronic transition energies of chlorophylls are influenced by the Coulombic interaction with nearby molecules. Variation of the interactions caused by structural inhomogeneity in biological environment results in a distribution of disordered electronic transition energies of chlorophylls. In order to provide a practical guide to predict qualitative tendency of such distribution, we model four porphyrin derivatives including chlorophyll a molecule interacting with an external positive charge and calculate their transition energies using the time dependent density functional method. It is found that ${\pi}-{\pi}^*$ transition energies of the molecules are generally blue-shifted by the charge because this stabilizes occupied molecular orbitals to a greater extent than unoccupied ones. Furthermore, new transitions in the visible region emerge as a result of the red-shift in energy of an unoccupied Mg orbital and it is suggested that light-induced electron transfer may occur from the tetrapyrrole ring to the central magnesium when the molecules are interacting with a positive charge.

• Environmental Engineering Research
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• v.22 no.3
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• pp.320-328
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• 2017

This paper describes the non-isothermal pyrolysis of wood pellet and saw dust, and their blends with bituminous coal. The blends showed the distinct, two peaks in thermogravimetric curves, and the first peak came from the biomass pyrolysis and the second one came from the coal pyrolysis. The interaction in the blend was evaluated in terms of the maximum rate of weight loss, characteristic temperatures, char yields, and the calculated and experimental thermogravimetric curves. The activation energies and frequency factors for the blends were obtained with the multi-stage, Coats and Redfern method. The respective activation energies of 73 and 67 kJ/mol and the frequency factors of 725,100 and $65,262min^{-1}$ were obtained for the present wood pellet and saw dust samples. The thermogravimetric study shows that there is no significant interaction between the present biomass and coal in the blends, and the pyrolysis behavior can be described with the additive rule.

• Bulletin of the Korean Chemical Society
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• v.20 no.2
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• pp.241-243
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• 1999

• Journal of the Korean Chemical Society
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• v.19 no.4
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• pp.218-224
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• 1975

The ground state SCF IMO theory was applied to the Diels-Alder reactions of cyclopentadiene with 2-substituted acrylonitriles. The CNDO/2 MO of the separate systems, including both $\sigma$ and $\pi$ electrons, was used as starting point. The qualitative prediction of the relative reactivity was made with the calculated primary interaction energies. Here the calculated activation energies appeared to be realistic. The stereoselectivity determined by the calculated secondary interaction energies represented the endo-selectivity for all the substituents. The reason for the slightly unsymmetrical ring closure at the transition state was discussed in terms of valence inactive electron densities of the reacting atoms.

• Journal of Biomedical Engineering Research
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• v.17 no.2
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• pp.165-172
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• 1996

A scanning slot digital mammography system Luing a plastic scintillating fiber screen (SFS) is currently being developed To improve the x-ray interaction efficiency and absorption efficiency of an SFS, high Z elements can be added into the scintillating fiber core. In this paper, we investigated theoretically the zero spatial frequency detective quantum efficiency, DQE(0), and modulation transfer function, MTF(f), of three 2 cm thick SFSs made of polystyrene, polystyrene loaded with 5% by weight of lead, and polystyrene Loaded with 10% by weight of tin scintillating fibers. X-ray interaction efficiency, scintillating light intensity distributions and line spread functions were generated using Monte Carlo simulation. DQE(0) and MTF(f) were computed for x-ray energies ranging from 15 to 50 keV. Loading high Z elements into the SFS markedly increased the DQE(0). For x-ray energies used for mammovaphy, DQE(0) values of both high Z element loaded SFSs are about a factor of three higher than the DQE(0) of an Min-R screen. At mammographic x-ray energies, MTF(f) values of all three SFSs are Venter than 50% at 25 Ip/mm spatial frequency, and were found to be dominated by the 20 um individual scintillating fiber diameter used The results show that both hiP DQE(0) and spatial resolution can be achieved with the high Z element loaded SFSs, which make these SFSs attractive for use in a scanning slot detector for digital mammography.

• Bulletin of the Korean Chemical Society
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• v.20 no.11
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• pp.1281-1287
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• 1999

The low-lying electronic states of diazirine and 3,3'-dimethyldiazirine have been studied by high level ab initio quantum chemical methods. The equilibrium geometries of the ground state and the first excited singlet and triplet states have been optimized using the Hartree-Fock (HF) and complete active space SCF (CASSCF) methods, as well as using the Møller-Plesset second order perturbation (MP2) theory and the single configuration interaction (CIS) theory. It was found that the first excited singlet state is of 1 B1 symmetry resulting from the n- π* transition, while the first excited triplet state is of 3 B2 symmetry resulting from the π- π* transition. The harmonic vibrational frequencies have been calculated at the optimized geometry of each electronic state, and the scaled frequencies have been compared with the experimental frequencies available. The adiabatic and vertical transition energies from the ground electronic state to the low-lying electronic states have been estimated by means of multireference methods based on the CASSCF wavefunctions, i.e., the multiconfigurational quasidegenerate second order perturbation (MCQDPT2) theory and the CASSCF second-order configuration interaction (CASSCF-SOCI) theory. The vertical transition energies have also been calculated by the CIS method for comparison. The computed transition energies, particularly by MCQDPT2, agree well with the experimental observations, and the electronic structures of the molecules have been discussed, particularly in light of the controversy over the existence of the so-called second electronic state.