• Journal of the Korean Chemical Society
• /
• v.36 no.2
• /
• pp.212-217
• /
• 1992

The thermodynamic parameters for the formation of gadolinium benzoate have been determined in the ionic medium of 0.1 M $NaClO_4$ at $25^{\circ}C$ in aqueous solution. The thermodynamic results indicate that the complex is stabilized by the excess entropy effect caused by the dehydration of reacting ions. The especially high stability of Gd(III)-benzoate compared to the monodentate ligand complexes might be ascribed to the conjugation effect of the benzene ring in the benzoate ligand. IR spectra show that benzoate anion acts as a bidentate ligand toward $Gd^{3+}$ to form a chelate ring in solid state. Magnetic susceptibility data of the compound were also obtained and well described by Curie-Weiss law in the temperature range 80${\sim}$300K.

• Journal of the Korean Chemical Society
• /
• v.42 no.4
• /
• pp.443-448
• /
• 1998

The thermodynamic parameters for the interaction of metal ions with dibenzo-16-crown-5 and its derivatives have been determined by solution calorimetry in methanol at 25$^{\circ}C$. Thermodynamic properties of log K, ${\Delta}H$, and $T{\Delta}S$ have been determined for the complexation of metal cations by dibenzo-16-crown-5 and its derivatives. Dibenzo-16-crown-5 and its derivatives have been studied as metal cations carrier in bulk liquid membrane (BLM) and supported liquid membrane (SLM) system. $Ag^+$ has been much more transported using dibenzo-16-crown-5 derivatives as carriers and several other metal cations have been small transported using carrier in BLM and SLM system. Ligand structure, the length of side arm, donor atom, stability constant, and carrier concentration are also important parameters in the transport of cations.

• Korean Journal of Metals and Materials
• /
• v.50 no.8
• /
• pp.569-573
• /
• 2012

In order to understand the difference in SiC deposition between the $CH_3SiCl_3-H_2$ and $C_3H_8-SiCl_4-H_2$ systems, we calculate the phase stability among ${\beta}$-SiC, graphite and silicon. We constructed the phase-diagram of ${\beta}$-SiC over graphite and silicon via computational thermodynamic calculation considering pressure (P), temperature (T) and gas composition (C) as variables. Both P-T-C diagrams showed a very steep phase boundary between the SiC+C and SiC region perpendicular to the H/Si axis, and also showed an SiC+Si region with a H/Si value of up to 6700 in the $C_3H_8-SiCl_4-H_2$, and 5000 in the $CH_3SiCl_3-H_2$ system. This difference in phase boundaries is explained by the ratio of Cl to Si, which is 4 for the $C_3H_8-SiCl_4-H_2$ system and 3 for the $C_3H_8-SiCl_4-H_2$ system. Because the C/Si ratio is fixed at 1 in the $CH_3SiCl_3-H_2$ system while it can be variable in the $C_3H_8-SiCl_4-H_2$ system, the functionally graded material is applicable for better mechanical bonding during SiC coating on graphite substrate in the $C_3H_8-SiCl_4-H_2$ system.

• Bulletin of the Korean Chemical Society
• /
• v.30 no.9
• /
• pp.1951-1955
• /
• 2009

A Thermodynamic study on the interaction of bovine calf thymus DNA with new designed Pd(II) complex (Ethylendiamine- 8-hydroxyquinolinato Palladium(II) chloride) was studied by using isothermal titration calorimetry (ITC) at 27 ${^{\circ}C}$ in Tris buffer solution at pH = 7.5. The enthalpies of Pd(II) complex + DNA interaction are reported and analysed in terms of the new solvation theory. It was indicated that there are three identical and non-cooperative sites for Pd(II) complex. The binding of a Pd(II) complex is endothermic with association equilibrium constants of 428.03 m$M^{-1}$ at 27 ${^{\circ}C}$. The binding of Pd(II) complex can cause some changes in the stability of the DNA at low and high Pd(II) complex concentrations. Our results suggested that this complex might interact with DNA as an intercalator, thus interfering with DNA replication and cell proliferation.

• Proceedings of the Membrane Society of Korea Conference
• /
• 1995.04a
• /
• pp.26-27
• /
• 1995

Most of synthetic polymeric membranes used in ultrafiltration, reverse osmosis and microfiltration processes are prepared by phase inversion(or phase separation) technique. In this technique, a homogeneous polymer solution is cast into thin film or hollow fiber shape and then immersed into a nonsolvent coagulant bath. The exchange of solvent and nonsolvent across the interface between casting solution and coagu!ant can make the casting solution phase-separate and form a membrane with a symmetric or asymmetric structure. Because of importance of this technique in membrane field, many investigations have been dedicated to elucidate the mechanism of membrane formation by phase inversion technique.[1-10] These investigation have suggested that the structure formation and permeation properties of phase inversion membrane depend on the variables such as the nature and content of casting solution and coagulant, temperature of casting solution and coagulant, and the diffusional exchange rate of solvent and nonsolvent etc. which can be related to the thermodynamic and kinetic properties of the casting system. The variables such as the nature and content of casting solution can also be the important factor affecting the structure formation and permeation property of the phase inversion membrane.

• The Korean Journal of Ceramics
• /
• v.3 no.1
• /
• pp.5-12
• /
• 1997

Charged carbon clusters which are formed by the gas activation are suggested to be responsible for the formation of the metastable diamond film. The number of carbon atoms in the cluster that can reverse the stability between diamond and graphite by the capillary effect increases sensitively with increasing the surface energy ratio of graphite to diamond. The gas activation process produces charges such as electrons and ions, which are energetically the strong heterogeneous nucleation sites for the supersaturated carbon vapor, leading to the formation of the charged clusters. Once the carbon clusters are charged, the surface energy of diamond can be reduced by the electrical double layer while that of graphite cannot because diamond is dielectric and graphite is conducting. The unusual phenomena observed in the chemical vapor deposition diamond process can be successfully approached by the charged cluster model. These phenomena include the diamond deposition with the simultaneous graphite etching, which is known as the thermodynamic paradox and the preferential formation of diamond on the convex edge, which is against the well-established concept of the heterogeneous nucleation.

• Bulletin of the Korean Chemical Society
• /
• v.33 no.6
• /
• pp.1913-1918
• /
• 2012

The nitramine explosives with $-NH_2$ and -F groups were optimized to obtain their molecular geometries and electronic structures at DFT-B3LYP/6-31+G(d) level. The theoretical molecular density (${\rho}$), heat of formation (HOF), detonation velocity ($D$) and detonation pressure ($P$), estimated using Kamlet-Jacobs equations, showed that the detonation properties of these compounds were excellent. Based on the frequencies scaled by 0.96 and the principle of statistic thermodynamics, the thermodynamic properties were evaluated, which were respectively related with the temperature. The simulation results reveal that 1,3,5,7-tetranitro-1,3,5,7-tetrazocan-2-amine (molecule B1) performs similarly to the famous explosive HMX, and 2-fluoro-1,3,5-trinitro-1,3,5-triazinane (molecule C1) and 2-fluoro-1,3,5,7-tetranitro-1,3,5,7-tetrazocane (molecule D1) outperform HMX. According to the quantitative standard of energetics and stability as an HEDC (high energy density compound), molecules C1 and D1 essentially satisfy this requirement. These results provide basic information for molecular design of novel high energetic density compounds.

• Transactions of the Korean hydrogen and new energy society
• /
• v.31 no.2
• /
• pp.184-193
• /
• 2020

One of the technical methods to increase the volumetric energy density of hydrogen is to pressurize the gaseous hydrogen and then contain it in a rigid vessel. Especially for automotive systems, the compressed hydrogen storage can be found in cars as well as at refueling stations. During the charging the pressurized hydrogen into a vessel, the temperature increases with the amount of stored hydrogen in the vessel. The temperature of the vessel should be controlled to be less than a limitation for ensure stability of material. Therefore, the accurate estimation of temperature is of significance for safely storing the hydrogen. In this work, three well-known cubic equations of state (EOSs) were adopted to examine the accuracy in regenerating thermodynamic properties of hydrogen within the temperature and pressure ranges for the compressed hydrogen storage. The formulations representing molar volume, internal energy, enthalpy, and entropy were derived for Redlich-Kwong (RK), Soave-Redlioch-Kwong (SRK), and Peng-Robinson (PR) EOSs. The calculated results using the EOSs were compared with literature data given by NIST. It was revealed that the accuracies of RK and SRK EOSs were satisfactorily compatible and better than the results by PR EOS.

• Proceeding of EDISON Challenge
• /
• 2016.03a
• /
• pp.62-66
• /
• 2016

Tumor suppressor protein p53 loses its function upon binding with the HDM2 protein, and inhibiting the p53-HDM2 interaction is critical to suppress tumor cell growth. Recently, the cyclized helix-loop-helix peptide (cHLH) mimicking the ${\alpha}-helix$ part of the p53 protein has been designed and found to exhibit high binding affinity with HDM2. Here, we report the structural and thermodynamic characteristics of the bound complex of the cHLH peptide with the HDM2 protein. We performed molecular dynamics simulations to investigate the structural features of the cHLH peptide as well as its complex with the HDM2. The binding free energy calculation based on the integral equation theory was also executed to quantify the binding affinity for the cHLH/HDM2 complex and to understand the factors contributing to the binding affinity. We found a variety of factors for the helix stability of the cHLH peptide as well as in the complexation with the HDM2, which may provide an insight into the development of anti-cancer drug designs.

• Nuclear Engineering and Technology
• /
• v.55 no.9
• /
• pp.3183-3193
• /
• 2023

The water radiolysis in-core at light water reactors (LWRs) produces various radicals with other ionic species/molecules and radioactive nitrogen species in the reactor coolant. Nitrogen species can exist in many different chemical forms and recirculate in water and steam, and consequently contribute to what extent the environmental safety at nuclear power plants. Therefore, a clear understanding of formation kinetics and chemical behaviors of nitrogen species under irradiation is crucial for better insight into the characteristics of major radioactive species released to the main steam or relevant coolant systems and eventually development of advanced processes/methodologies to enhance the environmental safety at nuclear power plants. This paper thus focuses on basic principles on electrochemical interaction kinetics of radiolytic molecules and various nitrogen species in high temperature water, fundamental approaches for calculating thermodynamic values to predict their stability and domain in LWRs, and the effect of nitrogen species on crevice chemistry/corrosion and intergranular stress corrosion cracking (IGSCC) susceptibility of structure materials in high temperature water.