• Proceedings of the Korean Institute of Building Construction Conference
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• 2023.05a
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• pp.255-256
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• 2023

The development of corrosion inhibitors with outstanding performance is a never-ending and complex process engaged in by researchers, engineers and practitioners. Computational assessment of organic corrosion inhibitors performance is a crucial step towards the design of new task-pecific materials. Herein, electronic features, adsorption characteristics and bonding mechanisms of two pyridine oximes, namely 2-pyridylaldoxime (2POH) and 3-pyridylaldoxime (3POH) with the iron surface were investigated using molecular dynamics (MD), and self-consistent-charge density-unctional tight-binding (SCC-DFTB) simulations. SCC-DFTB simulations revealed that 3POH molecule can form covalent bonds with iron atoms in its neutral and protonated states, while 2POH molecule can only bond with iron through its protonated form, resulting in interaction energies of -2.534, -2.007, -1.897, and -0.007 eV for 3POH, 3POH+, 2POH+, and 2POH, respectively. Projected density of states (PDOSs) analysis of pyridines-Fe(110) interactions indicated that pyridine molecules chemically adsorbed on the iron surface.

• Proceedings of the KIEE Conference
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• 1999.07d
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• pp.1762-1764
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• 1999

We investigated the annealing effect on generating pretilt angle and aligning liquid crystal (LC) using the photo-depolymerization reaction in this study. In case of rubbing polyimide (PI) surface with the side chain, pretilt angle tends to increase with increasing the annealing time. It is considered because the steric interaction is increased by annealing which cause the side chain to come back to original position. For obliquely irradiating ultraviolet (UV) light on PI surface, pretilt angle shows to $0^{\circ}$ and is increased by annealing. The pretilt angle in rubbed PI surface is much higher than in photo-aligned PI surface. It is attributed to the steric interaction and the number of LC molecular arrangement on azimuthal direction. In addition. in case of obliquely irradiating UV light on PI surface. it showed LC alignment to increase by annealing. It can be regarded due to the fact that the re-alignment of LC molecule is improved to residual polymer direction by annealing.

• 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.

• Bulletin of the Korean Chemical Society
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• v.31 no.8
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• pp.2247-2254
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• 2010

The surface structures of copper phthalocyanine (CuPc) thin films deposited on sulphur-passivated and plane perylene-3,4,9,10-tetracarboxylic dianhydride (PTCDA)-covered InAs(100) surfaces have been studied by low energy electron diffraction (LEED) and van der Waals (vdW) intermolecular interaction energy calculations. The annealing to $300^{\circ}C$ and $450^{\circ}C$ of $(NH_4)_2S_x$-treated InAs(100) substrates produces a ($1{\times}1$) and ($2{\times}1$) S-passivated surface respectively. The CuPc deposition onto the PTCDA-covered InAs(100) surface leads to a ring-like diffraction pattern, indicating that the 2D ordered overlayer exists and the structure is dominantly determined by the intermolecular interactions rather than substrate-molecule interactions. However, no ordered LEED patterns were observed for the CuPc on S-passivated InAs(100) surface. The intermolecular interaction energy calculations have been carried out to rationalise this structural difference. In the case of CuPc unit cells on PTCDA layer, the planar layered CuPc structure is more stable than the $\alpha$-herringbone structure, consistent with the experimental LEED results. For CuPc unit cells on a S-($1{\times}1$) layer, however, the $\alpha$-herringbone structure is more stable than the planar layered structure, consistent with the absence of diffraction pattern. The results show that the lattice structure during the initial stages of thin film growth is influenced strongly by the intermolecular interactions at the interface.

• Journal of Microbiology and Biotechnology
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• v.11 no.6
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• pp.922-927
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• 2001

In an effort to regulate the mammalian cell behavior in entrapment with a gel, we have functionalized hydrogels with the putative cell-binding (-Arg-Gly-Asp-)(RGD) domain. An adhesion molecule of Gly-Arg-Gly-Asp-Ser (GRGDS) peptides, a cell recognition ligand, was induced into thermo-reversible hydrogels, composed of N-isopropylacrylamide with small amounts of acrylic acid (typically 2-5 $mol\%$ in feed), as a biomimetic extracellular matrix (ECM). The GRGDS containing a p(NiPAAm-co-AAc) copolymer gel was studied in vitro for its ability to promote the spreading and viability of cells by introducing a GRGDS sequence. Hydrogel with no adhesion molecule was a poor ECM for adhesion, permiting spreading of only $3\%$ of the seeded cells for 36h. By immobilizing the peptide linkage into the hydrogel, the conjugation of RGD promoted $50\%$ of proliferation for 36h. However, the GREDS sequence, nonadhesive peptide linkage, conjugated hydrogel showed only $5\%$ of the seeded cell for the same time period. In addition, with the serum-free medium, only GRGDS peptides conjugated to hydrogel was able to promotecell spreading, while there was no cell proliferation in the hydrogel without GRGDS. Thus, the GRGDS peptide-conjugated thermo-reversible hydrogel specifically mediated the cell spreading. This result suggests that utilization of peptide sequences conjugating with the cell-adhesive motifs can enhance the degree of cell surface interaction and influence the long-term formation of ECM in vitro.

• Journal of Nutrition and Health
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• v.30 no.6
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• pp.658-668
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• 1997

Path of a small hydrophobic molecule through the aqueous cytoplasma is not linear. Partition may favor membrane binding by several orders of magnitude : thus significant membrane association will markedly decrease the cytosolic transport rate. The presence of high concentration of soluble binding proteins for these hydrophobic molecules would compete with membrane association and thereby increase transport rate. For long chain fatty acid molecules, a family of cytosolic binding proteins collectively known as the fatty acid binding proteins(FABP), are thought to act as intracellular transport proteins. This paper examines the mechanism of transfer of fluorescent antyroyloxy-labeled fatty acids(AOFA) from purified FABPs to phosholipid membranes. With the exception of the liver FABP, AOFA is transferred from FABP by collisional interaction of the protein with a acceptor membrane. The rate of transfer increased markedly when membranes contain anionic phospholipids. This suggests that positively charged residues on the surface of the FABP may interact with the membranes. Neutralization of the surface lysine residues of adipocyte FABP decreased fatty acid transfer rate, and transfer was found to proceed via aqueous diffusion rather than collisional interaction. Site specific mutagenesis has further shown that the helix-turn-helix domain of the FABP is critical for interaction with anionic acceptor membranes. Thus cytosolic FABP may function in intracellular transport of fatty acid to decrease their membranes association as well as to target fatty acid to specific subcellular sites of utilization.

• Proceedings of the KAIS Fall Conference
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• 2003.06a
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• pp.328-330
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• 2003

A surface equation of state for globular proteins at air-water interface accounting for the molecular structure, segment-segment, segment-solvent, and electrostatic interactions was proposed and compared to C-14 isotope experiments. This lattice model comprised a simplifying assumption that all adsorbed segments are in the form of trains. The number of segment adsorbed per molecule in case of bovine serum albumin linearly depended on the surface concentration whereas the lysozyme segments adsorbed at the interface were independent of surface concentration. The segment-solvent(water) interaction for both of proteins were found to be unfavorable owing to the proteins unfolding. From comparison of model computation and experimental data, BSA unfolded more than lysozyne because of the larger surface area of contact.

• Journal of the Korean Society of Food Science and Nutrition
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• v.24 no.3
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• pp.446-453
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• 1995

The improtant components of extracellular matrix(ECM) are collagen and chondroitin sulfate. The hydrophobic surface of collagen is one of the determining factors of diameter of collagen fiber and also is closely related to the aging phenomena. The controlling mechanism of the diameter of collagen fiber influenced by the interaction with chondroitin sulfate was evaluated using bis-ANS as a hydrophobic probe. Hydrophobic surface area of collagen molecule shielded by chondroitin sulfate was evaluated. Relative fluorescence intensity of collagen in thepresence of chondroitin sulfate was measured using bis-ANS as a hydrophobic probe. The fluorescence intensity decreased with the increase in chondroitin sulfate up to 3.8 chondroitin sulfate/collagen(mole/mole). Further increase in the ratio of chondroitin sulfate to collagen did not change the fluorescence intensity. Similar changes in the relative fluorescence intensity were observed for both rat tail and lathyrific rat skin collagen. The fluorescence intensity indicated by the binding between bis-ANS and hydrophobic sites of collagen was pH dependent, and the shielding effect of collagen-chondroitin sulfate interaction could not be detected at pH above 6.0. This is probably due to the charge repulsions caused by negative charged collagen molecules at higher pH.

• Bulletin of the Korean Chemical Society
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• v.29 no.2
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• pp.438-444
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• 2008

A self-assembled monolayer of 2,2'-bipyridine (22BPY) molecules on Au(111) underwent a structural phase transition when the polarity of a bias voltage was switched in scanning tunneling microscopy (STM) experiments. The nature of two bright spots representing each 22BPY molecule on Au(111) in the high-resolution STM images was identified by calculating the partial density plots for a monolayer of 22BPY molecules adsorbed on Au(111) using tight-binding electronic structure calculations. The stacking pattern of the chains of 22BPY molecules on Au(111) was explained by examining the intermolecular interactions between the 22BPY molecules based on first principles electronic structure calculations for a 22BPY dimer, (22BPY)2. The structural instability of the 22BPY molecule arrangement caused by a change in the bias voltage switch was investigated by estimating the adsorbate-surface interaction energy using a point-charge approximation for Au(111).

• Bulletin of the Korean Chemical Society
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• v.21 no.1
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• pp.87-92
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• 2000

The electronic and chemical properties of the surface Pt and Ru atoms in the Pt-Ru alloy have been investigated by means of extended Huckel calculations. An electron transfer occurs from Ru to Pt, resulting in an increased electron density on the surface Pt atoms. The transfer is found to be larger toward Pt atoms out of contact with Ru. The calculated electronic perturbation of the water molecule is similar when it is adsorbed either on the Pt site or on the Ru site in the alloy. However, the water adsorption strength is much smaller in the former case, since the lone-pair donations are reduced relative to the latter case. This is essentially due to a larger closed-shell repulsive interaction between $1b_2(H_2O)$ and $d_{yz}$ (Pt).