• Journal of the Korean Chemical Society
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• v.57 no.4
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• pp.461-471
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• 2013

Optimized geometrical structure, atomic charges, molecular electrostatic potential, nonlinear optical (NLO) effects and thermodynamic properties of the title compound N-(2,5-methylphenyl)salicylaldimine (I) have been investigated by using ab initio quantum chemical computational studies. Calculated results showed that the enol form of (I) is more stable than keto form. The solvent effect was investigated for obtained molecular energies, hardneses and the atomic charge distributions of (I). Natural bond orbital and frontier molecular orbital analysis of the title compound were also performed. The total molecular dipole moment (${\mu}$), linear polarizability (${\alpha}$), and first-order hyperpolarizability (${\beta}$) were calculated by B3LYP method with 6-31G(d), 6-31+G(d,p), 6-31++G(d,p), 6-311+G(d) and 6-311++G(d,p) basis sets to investigate the NLO properties of the compound (I). The standard thermodynamic functions were obtained for the title compound with the temperature ranging from 200 to 450 K.

• Corrosion Science and Technology
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• v.12 no.3
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• pp.132-141
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• 2013

This work is concerning a methodology of Ni-base superalloy development for a very high temperature gas-cooled reactor(VHTR) using design of experiments(DOE) and thermodynamic calculations. Total 32 sets of the Ni-base superalloys with various chemical compositions were formulated based on a fractional factorial design of DOE, and the thermodynamic stability of topologically close-packed(TCP) phases of those alloys was calculated by using the THERMO-CALC software. From the statistical evaluation of the effect of the chemical composition on the formation of TCP phase up to a temperature of 950 oC, which should be suppressed for prolonged service life when it used as the structural components of VHTR, 16 sets were selected for further calculation of the mechanical properties. Considering the yield and ultimate tensile strengths of the selected alloys estimated by using the JMATPRO software, the optimized chemical composition of the alloys for VHTR application, especially intermediate heat exchanger, was proposed for a succeeding experimental study.

• Proceedings of the Korean Society of Propulsion Engineers Conference
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• 2008.03a
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• pp.320-329
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• 2008

The influence of thermodynamic transition associated with transcritical nitrogen injection upon the flow structure was investigated to explore numerical simulation of the injectant dynamics of oxygen/hydrogen coaxial jet in liquid rocket engines. Single and coaxial nitrogen jets were treated by comparing the transcritical and perfect-gaseous conditions, wherein the numerical model was accommodative to the real-fluid thermodynamics and transport properties at supercritical pressures. The model was in the first place validated by comparing the results of transcritical nitrogen injection between calculations and available experiments. For a single jet under the transcritical condition, the nitrogen kept a relatively high density up to its pseudo-critical temperature inside the mixing layer, since it remains less expanding until heated up to its pseudo-critical temperature. Numerical analysis revealed that cryogenic jets exhibit strong dependence of specific enthalpy profile upon the associated density profile that are both dominated by turbulent thermal diffusion. In the numerical model, therefore, exact evaluation of turbulent heat fluxes becomes very important for simulating turbulent cryogenic jets under supercritical pressures. Concerning the coaxial jets due to transcritical/gaseous nitrogen injections, the density profile inside the mixing layer was again affected by the thermodynamic transition of nitrogen. However, hydrodynamic instability modes of the inner jet did not show significant differences by this thermodynamic transition, so that further study is needed for the mixing process downstream of the near injection position.

• Journal of the Korean Ceramic Society
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• v.45 no.5
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• pp.280-284
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• 2008

In order to investigate residence time effect on the growth of ZrC film, the ZrC films grew with various system total pressure (P) and total flow rate (Q) by low pressure chemical vapor deposition because residence time is function of system total pressure and total flow rate. Thermodynamic calculations predict that the decomposition of source gases ($ZrCl_4$ and $CH_4$) would be low as increasing the residence time. Thermodynamic calculations results were proved by investigating deposition rate with various residence time. Deposition rate decreased with residence time of source gas increased. Besides, depletion effect accelerated diminution of deposition rate at high residence time. On the other hands, the deposition rated was increased as decreasing the residence time because fast moving of intermediate gas species decrease the depletion effect. The crystal structure was not changed with residence time. However, the largest size of faceted grain showed up to specific residence time and the size of grain was decreased whether residence time increase or not.

• Journal of the Korean Chemical Society
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• v.57 no.1
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• pp.63-72
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• 2013

Some vanadyl complexes were synthesized by treating a methanolic solution of the appropriate Schiff base ligand and one equivalent of $VO(SO_4)_2$ to yield [($VOL_2^{1-14}$)](L=Salicylaldehyde's derivatives, Schemes 1, 2). These oxovanadium (IV) complexes were characterized based on their FT-IR, UV-Vis spectroscopy and elemental analysis. The IR spectra suggest that coordination takes place through azomethine nitrogen and phenolate oxygen. In addition, the formation constants of the oxovanadium (IV) binary complexes were determined in methanolic medium. The ab initio calculations were also carried out to determine the structural and the geometrical properties of one of the complexes and its calculated vibrational frequencies were investigated.

• Bulletin of the Korean Chemical Society
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• v.33 no.6
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• pp.1998-2004
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• 2012

We carried out DFT calculations for monohydrated sulfuric and phosphoric acids. We are interested in clusters which differ in orientation of hydrogen atoms only. Such molecular complexes are close in energy, since they lie in the vicinity of the global minimum energy structure on the flat potential energy surface. For monohydrated sulfuric acid we identified four different isomers. The monohydrated phosphoric acid forms five different conformers. These systems are difficult to study from the theoretical point of view, since binding energy differences in several cases are very small. For each structure, we calculated harmonic vibrational frequencies to be sure that if the optimized structures are at the local or global minima on the potential energy surface. The analysis of calculated -OH vibrational frequencies is useful in interpretation of infrared photodissociation spectroscopy experiments. We employed four different DFT functionals in our calculations. For each structure, we calculated binding energies, thermodynamic properties, and harmonic vibrational frequencies. Our analysis clearly shows that DFT approach is suitable for studying monohydrated inorganic acids with different hydrogen atom orientations. We carried out MP2 calculations with aug-cc-pVDZ basis set for both monohydrated acids. MP2 results serve as a benchmark for DFT calculations.

• Bulletin of the Korean Chemical Society
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• v.29 no.2
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• pp.363-371
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• 2008

As a computational method for the discovery of the effective agonists for PPARd, we address the usefulness of molecular dynamics free energy (MDFE) simulation with explicit solvent in terms of the accuracy and the computing cost. For this purpose, we establish an efficient computational protocol of thermodynamic integration (TI) that is superior to free energy perturbation (FEP) method in parallel computing environment. Using this protocol, the relative binding affinities of GW501516 and its derivatives for PPARd are calculated. The accuracy of our protocol was evaluated in two steps. First, we devise a thermodynamic cycle to calculate the absolute and relative hydration free energies of test molecules. This allows a self-consistent check for the accuracy of the calculation protocol. Second, the calculated relative binding affinities of the selected ligands are compared with experimental IC50 values. The average deviation of the calculated binding free energies from the experimental results amounts at the most to 1 kcal/mol. The computational efficiency of current protocol is also assessed by comparing its execution times with those of the sequential version of the TI protocol. The results show that the calculation can be accelerated by 4 times when compared to the sequential run. Based on the calculations with the parallel computational protocol, a new potential agonist of GW501516 derivative is proposed.

• Journal of Nuclear Fuel Cycle and Waste Technology(JNFCWT)
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• v.21 no.3
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• pp.397-410
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• 2023

This study examined the efficacy of various chlorinating agents in partitioning light water reactor spent fuel, with the aim of optimizing the chlorination process. Through thermodynamic equilibrium calculations, we assessed the outcomes of employing MgCl₂, NH₄Cl, and Cl₂ as chlorinating agents. A comparison was drawn between using a single agent and a sequential approach involving all three agents (MgCl₂, NH₄Cl, and Cl₂). Following heat treatment, the utilization of MgCl₂ as the sole chlorinating agent resulted in a moderate separation. Specifically, this method yielded a solid separation with 96.9% mass retention, 31.7% radioactivity, and 44.2% decay heat, relative to the initial spent fuel. In contrast, the sequential application of the chlorinating agents following heat treatment led to a final solid separation characterized by 93.1% mass retention, 5.1% radioactivity, and 15.4% decay heat, relative to the original spent fuel. The findings underscore the potential effectiveness of a sequential chlorination strategy for partitioning spent fuel. This approach holds promise as a standalone technique or as a complementary process alongside other partitioning processes such as pyroprocessing. Overall, our findings contribute to the advancement of spent fuel management strategies.

• Proceedings of the Korean Society for Technology of Plasticity Conference
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• 2008.10a
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• pp.226-229
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• 2008

Hot press forming is an advanced forming technology fur manufacturing of complex and crash-resistant automotive parts using ultra high strength steels. The 3-dimensional FE analysis of hot press forming process, in which process the deformation, heat transfer and phase transformation behavior are fully coupled, is carried out. The vast amount of material properties for the FE analysis is obtained from material properties calculation software which is based on thermodynamic calculations. The overall methodology for the FE analysis of HPF process and the analysis results are discussed here.

• Proceedings of the Korea Association of Crystal Growth Conference
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• 1998.06a
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• pp.173-176
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• 1998

Epitaxial Si layers were deposited on n- or p-type Si(100) substrates by hot-wall chemical vapor deposition (CVD) technique using the {{{{ {SiH }_{ 2} {Cl }_{2 } - {H }_{ 2} }}}}chemistry. Thermodynamic calculations if the Si-H-Cl system were carried out to predict the window of actual Si deposition procedd and to investigate the effects of process variables(i.e., the deposition temperature, the reactor pressure, and the source gas molar ratios) on the growth of epitaxial layers. The calculated optimum process conditions were applied to the actual growth runs, and the results were in good agreement with the calculation. The expermentally determined optimum process conditions were found to be the deposition temperature between 900 and 9$25^{\circ}C$, the reactor pressure between 2 and 5 Torr, and source gad molar ration({{{{ {H }_{2 }/ {SiH }_{ 2} {Cl }_{2 } }}}}) between 30 and 70, achieving high-quality epitaxial layers.