• Journal of the Korea Society for Simulation
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• v.31 no.3
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• pp.11-21
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• 2022

Two methods for analyzing interaction between shaped charge jets and targets are taken in AVEAM-MT (ADD Vulnerability and Effectiveness Assessment Model for Materiel Target), which is a model for vulnerability analysis of materiel targets and being developed by ADD. One is an empirical method improved from the Fireman-Pugh technique for rapid penetration calculation into target components. The other is ADD-TSC(ADD Tandem Shaped Charge), which is a physics-based model extended to be applicable for shaped charge jets from the Walker-Anderson penetration model for higher fidelity analysis. In this paper, the two methods are briefly described, and the empirical technique is compared to the physics-based model in the prediction of residual penetration capacity. The latter is also compared to experimental results found in literature in predicting penetration capacity. These comparisons show that both methods can be used for fast calculations or higher fidelity calculations in vulnerability analysis models like AVEAM-MT which is required to perform a considerable amount of iterative simulation for damage analysis.

• Journal of the Korean Chemical Society
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• v.34 no.4
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• pp.331-339
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• 1990

It has been studied that relations between electronic structure and anti-tumor activity by variation of amine group in cis-diamminedichloroplatinum (Ⅱ) complexes. We were also interested in these Pt (Ⅱ) complexes interaction with 1-methylcytosine of DNA base and the electronic structure of these complexes in order to understand the mechanism of the metal-nucleobases interaction. The results showed that net charge of center metal in Pt complexes effect anti-tumor activity. The mechanisgm of the bonding between metal and ligands largely based on charge transfer from ligand to metal atom. Furthermore, the established molecular orbitals showed that metal 6p-orbitals played an important role in the bonding scheme for the interactions between platinum (Ⅱ) complexes and 1-methylcytosine. We also found that the stronger Pt-N3 bonding strength became, the better anti-tumor agents were.

• 연구논문집
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• s.28
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• pp.39-47
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• 1998

Industrial electrostatic precipitation is a very complex process, which involves multiple-way interaction between the electric field, the fluid flow, and the particulate motion. This paper describes a strongly coupled calculation procedure for the rigorous computation of particle dynamics during electrostatic precipitation. The turbulent gas flow and the particle motion under electrostatic forces are calculated by using the commercial computational fluid dynamics (CFD) package FLUENT linked to a finite-volume solver for the electric field and ion charge. Particle charge is determined from both local electrical conditions and the cell residence time which the particle has experienced through its path. Particle charge density and the particle velocity are averaged in a control volume to use Lagrangian information of the particle motion in calculating the gas and electric fields. The turbulent particulate transport and the effects of particulate space charge on the electrical current flow are investigated. The calculated results for poly-dispersed particles are compared with those for mono-dispersed particles, and significant differences are demonstrated.

• Bulletin of the Korean Chemical Society
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• v.30 no.1
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• pp.97-101
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• 2009

A new approach was applied to examine the charge generation and transport in organic photoconductive devices by Monte‐Carlo simulation utilizing multiple site interactions of carriers with all other charges within Coulomb radius. Stepwise generation frame was considered first by a charge separation process that was counted in two separate transactions, i.e., hopping against physical decay and dissociation against recombination. Thereafter, diffusion/ drifting process of free carriers was counted to follow. This method enables to examine readily the photocurrent generated alongside the charge generation efficiency. The field and temperature dependences of the efficiency and photocurrent were obtained comparable to Onsager’s and experimental data.

• 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.

• Bulletin of the Korean Chemical Society
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• v.12 no.5
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• pp.574-582
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• 1991

The CO molecules adsorbed on Ni(111) surface is studied in the cluster approximation employing EH method with self-consistent charge iteration. The effect of CO coverage is simulated by allowing the variation of valence state ionization potentials of each Ni atom in model cluster according to the self-consistent charge iteration method. The CO coverage dependent C-O stretching frequency shift, adsorption site conversion, and metal work function change are attributed to the charge transfer between metal surface and adsorbate. For CO/Ni(111) system, net charge transfer from Ni surface to chemisorbed CO molecules makes surface Ni atoms be more positive with increasing coverage, and lowers Ni surface valence band. This leads to a weaker interaction between metal surface valence band and Co $2{\pi}^{\ast}$ MO, less charge transfer to a single CO molecule, and the bule shift of C-O stretching frequency. Further increase of coverage induces the conversion of 3-fold site CO to lower coordination site CO as well as the blue shift of C-O stretching frequency. This whole process is accompanied by the continuous increase of metal work function.

• YAKHAK HOEJI
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• v.35 no.6
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• pp.461-465
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• 1991

Silica-based gel filtration chromatography has been used to characterize molecular weight of proteins. However, the molecular weight measured by this method was distorted by protein-silica interactions like hydrophobic and electrostatic forces. Therefore, we characterized protein-silica interaction using two forms of phytochrome (124 kDa) having different hydrophobicity and surface charge. PH and ionic strength affected the retention time of phytochrome suggesting that electrostatic force is the major interaction between protein and silica surface.

• Textile Coloration and Finishing
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• v.19 no.4
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• pp.32-37
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• 2007

In this study, we have obtained the protein patterns using the membrane patterning of soft-lithography technique. The rapid detection of protein including bovine serum albumin (BSA) was resulted from the interaction with 1,3-bisdicyanovinylindane. For the proof of the interaction between BSA and dye, the UV-vis absorption spectra of BSA and dye were observed at 278 nm and 580 nm, respectively. As expected, the absorption spectrum of the interaction between BSA and dye was observed at 584nm. The absorption spectrum of the interaction was red-shifted. In addition, the optical images of the selectively reacted protein patterns showed the distinctive change of patterned color at different pH conditions. Because the dye has negative charges, the charge of BSA at different pH conditions could influence the interaction behavior between dye and BSA. Therefore, in the case of pH 7, the selectively patterned protein substrates obtained deep blue color pattern caused by electrostatic interaction between negative charges of the dye and positive charges of the BSA. However, in the case of pH 10, selectively patterned protein substrates obtained light blue color pattern because the electrostatic interaction was relatively lower than pH 7 due to the change of overall charge distribution of BSA.

• Journal of Korean Society for Atmospheric Environment
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• v.21 no.2
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• pp.145-153
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• 2005

An electret fiber with a dipole charge distribution was used to capture charged ultrafine particles in this study. Brownian diffusion and Coulombic force are the dominant collection mechanisms in the electret filtration of charged ultrafine particles. The interaction between Brownian diffusion and Coulombic force for the deposition of ultrafine particles onto a dipolarly charged fiber is studied by solving the convective diffusion equation including Coulombic force as an external force, and the numerical results are compared with the experimental data. As a result, it is shown that there is a negative interaction between Brownian diffusion and Coulombic force, i.e., Coulombic capture efficiency is reduced with decreasing Pe. These results suggest that Brownian diffusion and Coulombic capture efficiency, $\eta$$_{CD}$ is not a simple sum of Brownian diffusion efficiency, $\eta$$_{D}$ and Coulombic capture efficiency, $\eta$$_{C}$.

• Proceeding of EDISON Challenge
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• 2014.03a
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• pp.103-113
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• 2014

Hydrophobicity is the key concept to understand the role of water in protein folding, protein self-assembly, and protein-ligand interaction. Conventionally, hydrophobicity of amino acids in a protein has been argued based on hydrophobicity scales determined for individual free amino acids, assuming that those scales are unaltered when amino acids are embedded in a protein. Here, we investigate how the hydrophobicity of constituent amino acids depends on the protein context, in particular, on the total charge and secondary structures of a protein. To this end, we compute and analyze the hydration free energy - free energy change upon hydration quantifying the hydrophobicity - of three short proteins based on the integral-equation theory of liquids. We find that the hydration free energy of charged amino acids is significantly affected by the protein total charge and exhibits contrasting behavior depending on the protein net charge being positive or negative. We also observe that amino acids in the central ${\beta}$-strand sandwiched by ${\beta}$-sheets display more enhanced hydrophobicity than free amino acids, whereas those in the ${\alpha}$-helix do not clearly show such a tendency. Our results provide novel insights into the hydrophobicity of amino acids, and will be valuable for rationalizing and predicting the strength of water-mediated interaction involved in the biological activity of proteins.