• Bulletin of the Korean Chemical Society
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• v.5 no.4
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• pp.145-149
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• 1984

The entropy and heat capacity are calculated for the Morse oscillator model in order to test the quality of the partition function recently deduced by two of us. It is found that these analytical expressions are more reliable than the usually accepted one and give better results in the calculation of thermodynamic properties.

• Proceedings of the Korean Institute of Information and Commucation Sciences Conference
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• 2008.05a
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• pp.205-208
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• 2008

In numerical analysis numerical values of thermodynamic properties such as temperature, pressure, specific volume, enthalpy and entropy are required. But most of the thermodynamic properties of the steam table are determined by experiment. Therefore they are supposed to have measurement errors. In order to make noised thermodynamic properties corresponding to errors, random numbers are generated, adjusted to appropriate magnitudes and added to original thermodynamic properties. the neural networks and quadratic spline interpolation method are introduced for function approximation of these modified thermodynamic properties in the saturated water based on pressure. It was proved that the neural networks give smaller percentage error compared with quadratic spline interpolation. From this fact it was confirmed that the neural networks trace the original values of thermodynamic properties better than the quadratic interpolation method.

• Korean Chemical Engineering Research
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• v.49 no.3
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• pp.361-366
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• 2011

By using Monte Carlo simulation method we developed a new molecular simulation software which can be used to predict the thermodynamic properties of organic compounds. Starting from molecular structure and intermolecular potential function, rigorous statistical mechanical principles give a probability distribution for the behavior of a system containing many molecules, which enables us to calculate macroscopic thermodynamic properties of the system. The software developed in this work, cheMC, is based on Windows platform providing with easy access. One can efficiently administrate simulations by using an intuitive interface equipped with visualization tool and chart generation. It is expected that molecular simulations supplement the equation of state approach and will play a more important role in the study of thermodynamic properties.

• Biotechnology and Bioprocess Engineering:BBE
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• v.8 no.1
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• pp.9-18
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• 2003

The most challenging and emerging field of biotechnology is the tailoring of proteins to attain the desired characteristic properties. In order to increase the stability of proteins and to study the function of proteins, the mechanism by which proteins fold and unfold should be known. It has been debated for a long time how exactly the linear form of a protein is converted into a stable 3-dimensional structure. The literature showed that many theories support the fact that protein folding E5 a Thermodynamically controlled process. It is also possible to predict the mechanism of protein deactivation and Stability to an extent from thermodynamic studies. This article reviewed various theories that have been proposed to explain the process of protein folding after its biosynthesis in ribosomes. The theories of the determination of the thermodynamic properties and the interpretation of thermodynamic data of protein stability are 3150 discussed in this article.

• Bulletin of the Korean Space Science Society
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• 2009.10a
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• pp.24.4-25
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• 2009

We have investigated the radiational fields through a hydrodynamical stellar model atmosphere. Stellar convection zone is the extremely turbulent region composed of partly ionized compressible gases in high temperature. Moreover, super-adiabatic layers are the transition region in energy transport from convection to radiation. Therefore, opacities and thermodynamic properties due to interaction of matter and radiational fields vary significantly with depth. In order to describe radiational fields accurately, the Opacity Distribution Function (ODF) and the Accelerated Lambda Iteration (ALI) have been applied to hydrodynamic medium. As the first result of our radiative transfer, we present time-dependant variation of radiational fields and thermodynamic structures. Our non-gray transfer model has been compared with the conventional Eddington Approximation. Detailed information of radiational fields and thermodynamic properties will provide deeper insight of physical processes inside stellar atmospheres.

• Korean Journal of Air-Conditioning and Refrigeration Engineering
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• v.12 no.2
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• pp.189-199
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• 2000

This paper investigates the thermodynamic performance of latent heat thermal energy storage system using two phase change materials(2-PCM system). The thermodynamic merit of using 2-PCM is clear in terms of exergetic efficiency, which is substantially higher than that of 1-PCM system. Optimum phase change temperature to maximize the exergetic efficiency exists for each case. The heat transfer area ratio of high temperature storage unit, X, becomes another important parameter for 2-PCM system if the phase change temperatures of given materials are different from those of optimum conditions. It is a good approximation for X$_{opt}$ to be 0.5 when optimum phase change temperatures are used. Otherwise X$_{opt}$ is determined differently as a function of given phase change temperatures.res.

• Fire Science and Engineering
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• v.18 no.1
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• pp.7-12
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• 2004

For CFCs and Halons regulated by Montreal Protocol and their alternatives of HFC-23, HFC-125 HFC-227ea, HFC-236fa and the mixtures of inert gases of $Ar, N_2 and CO_2$, the thermodynamic properties of saturated pressure, density, enthalpy and viscosity were compared. In this study, the data from literature were expressed as a function of temperature. Thermodynamic properties of HFC compounds were similar to those of Halon-1301. Inert gas was mainly used as a mixture, but the physical properties of the inert gas does not have the favorable advantages over those of Halon-1301.

• Bulletin of the Korean Chemical Society
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• v.18 no.5
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• pp.501-509
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• 1997

In recent papers[Bull. Kor. Chem. Soc. 1996, 17, 735; ibid 1997, 18, 478] we reported results of molecular dynamics (MD) simulations for the thermodynamic, structural, and dynamic properties of liquid normal alkanes, from n-butane to n-heptadecane, using three different models. Two of the three classes of models are collapsed atomic models while the third class is an atomistically detailed model. In the present paper we present results of MD simulations for the corresponding properties of liquid branched-chain alkanes using the same models. The thermodynamic property reflects that the intermolecular interactions become weaker as the shape of the molecule tends to approach that of a sphere and the surface area decreases with branching. Not like observed in the straight-chain alkanes, the structural properties of model Ⅲ from the site-site radial distribution function, the distribution functions of the average end-to-end distance and the root-mean-squared radii of gyration are not much different from those of models Ⅰ and Ⅱ. The branching effect on the self diffusion of liquid alkanes is well predicted from our MD simulation results but not on the viscosity and thermal conductivity.

• Corrosion Science and Technology
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• v.3 no.5
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• pp.198-208
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• 2004

Although there has been no general agreement on the mechanism of primary water stress corrosion cracking (PWSCC) as one of major degradation modes of Ni-base alloys in pressurized water reactors (PWR's), common postulation derived from previous studies is that the damage to the alloy substrate can be related to mass transport characteristics and/or repair properties of overlaid oxide film. Recently, it was shown that the oxide film structure and PWSCC initiation time as well as crack growth rate were systematically varied as a function of dissolved hydrogen concentration in high temperature water, supporting the postulation. In order to understand how the oxide film composition can vary with water chemistry, this study was conducted to characterize oxide films on Alloy 600 by an in-situ Raman spectroscopy. Based on both experimental and thermodynamic prediction results, Ni/NiO thermodynamic equilibrium condition was defined as a function of electrochemical potential and temperature. The results agree well with Attanasio et al.'s data by contact electrical resistance measurements. The anomalously high PWSCC growth rate consistently observed in the vicinity of Ni/NiO equilibrium is then attributed to weak thermodynamic stability of NiO. Redox-induced phase transition between Ni metal and NiO may undermine the integrity of NiO and enhance presumably the percolation of oxidizing environment through the oxide film, especially along grain boundaries. The redox-induced grain boundary oxide degradation mechanism has been postulated and will be tested by using the in-situ Raman facility.

• Bulletin of the Korean Chemical Society
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• v.27 no.7
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• pp.1048-1052
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• 2006

Ab initio calculations of the structure, atomic charges and natural bond orbital (NBO) have been performed at HF/6-311G** and B3LYP/6-311G** levels for the title compound of dibenzothiazyl-disulfide. The calculated results show that the two nitrogen atoms have the biggest negative charges and they are the potential sites to react with the metallic ions, which make the title compound become a di-dentate ligand. Vibrational frequencies of the title compound have been obtained and compared with the experimental value and the comparison indicates that B3LYP/6-311G** level is better than HF/6-311G** level to predict the vibrational frequencies for the system studied here. For the title compound, electronic absorption spectra calculated by time?ependent density functional theory (TD-DFT) are more accurate than Hartree-Focksingle-excitation CI (CI-Singles) method. NBO analyses show that the electronic transitions are mainly derived from the contribution of bands $\pi\rightarrow\pi^{*}$. Thermodynamic calculated results show that the formation of the title compound from 2-mercaptobenzothiazole is a spontaneous process at room temperature with the change of free Gibbs being negative value.