• Proceedings of the KSME Conference
• /
• 2007.05a
• /
• pp.521-526
• /
• 2007

Density functional calculations have been performed for the reactions of perfluoroalkylsilane and alkylsilane with silica surfaces. The (100) and (111) surfaces of ${\beta}-cristobalite$ are used as two possible models of the hydroxylated amorphous silica surface. This is the crystalline phase of silica with density and refractive index closest to those of amorphous silica. Moreover, two ${\beta}-cristobalite$ surfaces have the two types of silanol groups, namely the single silanols and the geminal silanols. We investigate the possible adsorption structure and formation energy of perfluoroalkylsilane and alkylsilane molecules with two type of silanol groups. The results will be compared with cluster and slab model.

• Clean Technology
• /
• v.22 no.3
• /
• pp.154-160
• /
• 2016

For any conceivable desalination process using the gas hydrate formation, the kinetics has to be one of the most important parameters from the economic point of view. We thus were to improve the kinetics of the R-134a (also known as HFC-134a) gas hydrate formation by using promoters and three different kinds of edible surfactants were selected for the desalination process targeted to produce potable water; κ-carrageenan, lecithin, and polysorbate 80 among anionic, amphoteric, and nonionic surfactants, respectively. Then, the kinetics change of the R-134a hydrate formation was monitored by varying the surfactant concentration. Experimental results demonstrated that the rate of R-134a hydrate formation increases with the addition of edible surfactants in general and the effect as a promotor has an order of polysorbate 80 > κ-carrageenan > lecithin. As a supportive measure, the atomic charges of each surfactant were calculated by using a DFT (density functional theory)-based molecular modeling and the results showed a positive relationship between the promotor effect of each surfactant and the number of oxygens available for hydrogen bonding and the negativity of their atomic charge values.

• Journal of the Korean Chemical Society
• /
• v.51 no.1
• /
• pp.7-13
• /
• 2007

The oxazole plays an important role in the binding of lexitropsin to the guanine-cytosine base pair from minor groove of DNA. The geometry optimization is performed with DFT calculations for the two possible conformations of the protonated oxazole. The proton affinities are calculated at B3LYP level of theory with 6-31G* basis set for the optimized geometry. It is found that the proton affinites of the conformations in which the oxazole nitrogen is the protonation center are greater than that of the conformations in which the oxazole oxygen is the protonation center. This result is in good agreement with molecular electrostatic potential (MEP) contour map. The proton affinities are also studied for various substituted oxazoles with the electron-donating and -withdrawing groups to estimate substitutent effect on the proton affinity at the hydrogen bonding site of the oxazoles. it is shown that the electron-donating substituents increase the proton affinity of oxazole, while the electron-withdrawing substituents decrease it.

• Journal of the Korean Chemical Society
• /
• v.54 no.4
• /
• pp.363-373
• /
• 2010

Computational studies were carried out on the opiates morphine, heroin, codeine, pentazocine, and buprenorphine, under the density functional theory. The geometric parameters of the pharmacophore and substituents were evaluated at the B3LYP/6-31+G(d) level of theory. The electronic structure calculations were performed using the same hybrid functional at the B3LYP/6-311++G (d,p) level of theory. The atomic charges were obtained by Mulliken population analysis. Given the reported biological activity, calculated partition coefficients, and electronic and geometric analysis, pentazocine and buprenorphine were chosen as models for proposed analogues. These analogues were then studied and compared with the model molecules. The study reveals that the geometry and electronic structure of the pharmacophore remains consistent in the presence of different substituents. Because the proposed analogues preserve the studied properties of the model molecules, it is likely that these analogues display biological activity.

• Korean Chemical Engineering Research
• /
• v.55 no.2
• /
• pp.270-274
• /
• 2017

Formic acid has been known as one of key sources of hydrogen. Among various monometallic catalysts, hydrogen can be efficiently produced on Pd catalyst. However, the catalytic activity of Pd is gradually reduced by the blocking of active sites by CO, which is formed from the unwanted indirect oxidation of formic acid. One of promising solutions to overcome such issue is the design of alloy catalyst by adding other metal into Pd since alloying effect (such as ligand and strain effect) can increase the chance to mitigate CO poisoning issue. In this study, we have investigated formic acid deposition on the bimetallic $Pd/Pd_3Fe$ core-shell nanocatalyst using DFT (density functional theory) calculation. In comparison to Pd catalyst, the activation energy of formic acid dehydrogenation is greatly reduced on $Pd/Pd_3Fe$ catalyst. In order to understand the importance of alloying effects in catalysis, we decoupled the strain effect from ligand effect. We found that both strain effect and ligand effect reduced the binding energy of HCOO by 0.03 eV and 0.29 eV, respectively, compared to the pure Pd case. Our DFT analysis of electronic structure suggested that such decrease of HCOO binding energy is related to the dramatic reduction of density of state near the fermi level.