• Bulletin of the Korean Chemical Society
• /
• 제35권5호
• /
• pp.1422-1432
• /
• 2014

Convergent all-electron multi-reference configuration-interaction (MRCI) calculations are performed for a lithium dimer with Kaufmann's Rydberg basis functions. A comparison of the results of these calculations with those of the effective core potential/core polarization potential (ECP/CPP) method and experimental data reveals the deficiency of the all-electron ab initio method. The deficiency is related to the mere 51.9% attainment of electron correlation for the ground state. The percent attainment of electron correlation for the first excited state is slightly better than that for the ground state, preventing us from obtaining better agreements with experimental data by means of increasing the size of basis sets. The Kaufmann basis functions are then used with the ECP/CPP method to obtain the accurate convergent potential energy curves for the $^1\prod_u$ states correlated to Li(2p) + Li(2p) and Li(2s) + Li(n = 2, 3, 4). Quantum defect curves (QDCs) calculated for both the $X^2\sum_g$ and 1 $^2\prod_u$ states of the $Li{_2}^+$ ion and the Lu-Fano plot reveal a strong series-series interaction between the two $2snp{\pi}$ and $2pnp{\pi}$ Rydberg series. The QDCs are then used to resolve assignment problems in the literature. The reassignments, performed by Jedrzejewski-Szemek et al., of the dissociation product of the D $^1\prod$ state from (2s+3d) to (2s+3p) and that of the 6 $^1\prod_u$ from (2s+4d) to (2s+4p) are found to be incorrect. It may be more natural to assign their $2snp{\pi}$ Rydberg series as a $2snd{\pi}$ series. The state, assigned as 5p $^1\prod_u$ by Ross et al. and 4d $^1\prod$ by Jedrzejewski-Szemek et al., is assigned as the 7 $^1\prod_u$ state, correlated to the Li(2s) + Li(4f) limit.

• The Korean Journal of Physiology and Pharmacology
• /
• 제23권3호
• /
• pp.191-201
• /
• 2019

The transient receptor potential canonical (TRPC) 5 channel, known as a nonselective cation channel, has a crucial role in calcium influx. TRPC5 has been reported to be activated by muscarinic receptor activation and extracellular pH change and inhibited by the protein kinase C pathway. Recent studies have also suggested that TRPC5 is extracellularly activated by englerin A (EA), but the mechanism remains unclear. The purpose of this study is to identify the EA-interaction sites in TRPC5 and thereby clarify the mechanism of TRPC5 activation. TRPC5 channels are over-expressed in human embryonic kidney (HEK293) cells. TRPC5 mutants were generated by site-directed mutagenesis. The whole-cell patch-clamp configuration was used to record TRPC5 currents. Western analysis was also performed to observe the expression of TRPC5 mutants. To identify the EA-interaction site in TRPC5, we first generated pore mutants. When screening the mutants with EA, we observed the EA-induced current increases of TRPC5 abolished in K554N, H594N, and E598Q mutants. The current increases of other mutants were reduced in different levels. We also examined the functional intactness of the mutants that had no effect by EA with TRPC5 agonists, such as carbachol or $GTP{\gamma}S$. Our results suggest that the three residues, Lys-554, His-594, and Glu-598, in TRPC5 might be responsible for direct interaction with EA, inducing the channel activation. We also suggest that although other pore residues are not critical, they could partly contribute to the EA-induced channel activation.

• Bulletin of the Korean Chemical Society
• /
• 제26권11호
• /
• pp.1717-1722
• /
• 2005

The analytical transfer matrix method suggests a new quantization condition for calculating bound state eigenenergies exactly. In the quantization condition, the phase shifts of bound state wave functions scattered at classical turning points are explicitly introduced. We calculate the phase shifts of eigenfunctions of the Morse potential with various boundary conditions in order to understand the physical meaning of phase shifts. The Morse potential is known to adequately describe the interaction energy between two atoms and, therefore, it is frequently used to determine the vibrational energy levels of diatomic molecules. The variation of Morse potential eigenenergies influenced upon by changing boundary conditions is also investigated.

• 대한기계학회논문집B
• /
• 제21권2호
• /
• pp.275-284
• /
• 1997

Thermodynamic behavior of a composite system which is composed of two simple thermal subsystems with constant heat capacities is analyzed, and several thermodynamic phenomena are investigated. The changes of the states and the potential work of the composite system are shown as the interaction between the subsystems in the composite system. The potential work is defined as the possible maximum available work from the composite system, and it is a thermodynamic property of the composite system. The decrease of the potential work is the same as the available work output from the composite system in reversible processes. The dissipation of available work is directly connected to the generation of entropy. The concepts of exergy and internal energy can be explained as a special case of the potential work.

• Macromolecular Research
• /
• 제15권7호
• /
• pp.682-687
• /
• 2007

The equation of state developed herein is predicated on a hard-sphere reference with perturbations introduced via a potential function to account for electrostatic forces and for attraction between protein particles. During this process, the generalized Lennard-Jones (GLJ) pair potential function is employed. The GLJ pair potential function is employed to represent the protein-protein interaction in two-protein systems. Via the use of the relation between the equation of state and the chemical potential, the phase behavior in the aqueous two-protein system can be estimated. The partition coefficients can be obtained via these processes. The calculated values of the coefficients agree fairly well with the experimental data in the given pH and ionic strength range, with no additional adjustable model parameters.

• Bulletin of the Korean Chemical Society
• /
• 제23권6호
• /
• pp.807-811
• /
• 2002

We present a hypothetical quantum scattering model to propose a novel electroluminescence device. Adoping with features of solid state semiconductor LED and exciplex laser, the cathode (electrol incoming potential) and anode(electron outgoing potential) are made to correspond to two 1-dimensional resonance supporting potentials, and the light emitting part to an interaction potential in the intermediate region. When an external voltage is applied, the electron flows into the cathode having small work function. Subsequently in flows via LUMO of the " electron incoming potential" loses kinetic energy emitting a photon, then continues to flow via LUMO of the "electron outgoing potential" unlike the conventional LUMO to HOMO transitions occurring in solid state semiconductor LED. In this model, the photon frequency can be controlled by adijusting the applied voltage. The model hopefully could be realized as partially conjugated hydrocarbon chains.

• KDI Journal of Economic Policy
• /
• 제38권2호
• /
• pp.45-62
• /
• 2016

This paper analyzes changes in the export potential and competitiveness of China, Japan, and Korea. The analysis of Japan's export market share reveals that in sectors where Korea's potential was strong in the early 1990s, Japan's market share diminished. This suggests the possibility that Korea was catching up with Japan, eating into Japan's market share. The same analysis of Korea's export market share in the 2000s shows, for items in which China's export potential was high, Korea's market share has declined comparatively since 2010, with the tendency growing much larger. China's export potential continues to expand in markets for Korea's key export products, making it difficult to rule out the possibility that Korea's competitiveness in key export products will be hindered, driven by the catching up of China. To respond to these challenges, it is important for Korea continuously to foster and enhance creative and core capabilities that latecomers will not easily be able to emulate.

• Bulletin of the Korean Chemical Society
• /
• 제15권3호
• /
• pp.228-236
• /
• 1994

The effect of the vibration mode coupling induced by the vibration-rotation interaction on total energy was investigated for the states with zero total angular momentum(J=0) in a quasilinear symmetric triatomic molecule of $AB_2$ type using a model potential function with a slight potential barrier to linearity. It is found that the coupling energy becomes larger for the levels of bend and asymmetric stretch modes and smaller for symmetric stretch mode as the excitation of the vibrational modes occurs. The results for the real molecule of $CH_2^+$, which is quasilinear, generally agree with the results for the model potential function in that common mode selective dependence of coupling energy is exhibited in both cases. The differences between the results for the model and real potential function in H-C-H system are analyzed and explained in terms of heavy mixing of the symmetric stretch and bend mode in excited vibrational states of the real molecule of $CH_2^+$. It is shown that the vibrational mode coupling in the potential energy function is primarily responsible for the broken nodal structure and chaotic behavior in highly excited levels of $CH_2^+$ for J= 0.

• 한국물환경학회지
• /
• 제28권1호
• /
• pp.115-120
• /
• 2012

Different colloidal particles generally co-exist in the water and wastewater. Thus, there needs to identify practical electrokinetic characteristics of the particles, comparing with the case when each colloidal material is independently distributed. In this study, changes of overall zeta potential was examined through mixed dispersions of $TiO_{2}$ and $MnO_{2}$. The mixing ratios were classified into 3-type in order to distinguish the effects of the proportions of each particle from those of total concentration in colloidal suspensions. The types are single colloidal dispersions of $TiO_{2}$ and $MnO_{2}$ (1:0, 0:1), mixed dispersions at different ratios (0.75:0.25, 0.5:0.5, 0.25:0.75), and a mixed dispersion with doubled concentration (1:1), respectively. It showed that the overall variation of zeta potential as a function of pH was intensified in a colloidal dispersion with the ratio of 1:1. It was concerned that the double action of ion would contribute to this result. On the one hand, the zeta potentials of each colloidal dispersion commonly decreased at the state of strong acid and base under the influence of compression of the electric double layer. The changing patterns were also considered through calculating total interaction energy between colloidal particles based on DLVO theory and measuring turbidity of the colloidal dispersions.

• Macromolecular Research
• /
• 제17권2호
• /
• pp.128-132
• /
• 2009

Fucoidan, a sulfated polysaccharide derived from brown seaweed, is an important material valued for its various biological functions, including anti-coagulation, anti-aging, and immune system support. In this study, we examined the potential of fucoidan as a novel emulsifying agent in BSA (bovine serum albumin)-stabilized emulsion at a neutral pH. We measured the dispersed oil-droplet size, surface zeta-potential and creaming formation of 0.5 wt% BSA emulsion (20 wt% oil traction) in the absence and presence of fucoidan. The average particle size and zeta-potential value were 625.4 nm and -30.91 mV in only BSA-stabilized emulsion and 745.2 nm and -44.2 mV in 1.0 wt% fucoidan-added BSA emulsion, respectively. This result suggested that some positive charges of the BSA molecules interacted with the negative charges of fucoidan to inhibit the flocculation among the oil droplets. The creaming rate calculated from the backscattering data measured by Turbiscan dramatically decreased in 1.0 wt% fucoidan-added BSA emulsion during storage. Accordingly, the repulsion forces induced among the oil particles coated with 1.0 wt% fucoidan in emulsion solution resulted in significantly increased emulsion stability. The turbidity of the BSA-stabilized emulsion at 500 nm decreased during five days of storage. However, the fucoidan-added BSA emulsion exhibited a higher value of turbidity than the BSA-stabilized emulsion did. In conclusion, an anionic sulfated fucoidan lowered the surface zeta-potential of BSA-coated oil droplets via the electrostatic interaction, and subsequently inhibited the flocculation among the oil droplets, thereby clearly minimizing the creaming and phase separation of the emulsion.