• Journal of Institute of Convergence Technology
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• v.2 no.2
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• pp.30-34
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• 2012

The SI thermochemical cycle process accomplishes water splitting through distinctive three chemical reactions. We focused on thermodynamic models applicable to the process. Recently, remarkable models based on the assumed ionic species have been developed to describe highly nonideal behavior on the liquid phase reactions. ElecNRTL models with ionic reactions were proposed in order to provide reliable process simulation results for phase equilibrium calculations in Section II and III. In this study, the current thermodynamic models of SI thermochemical cycle process were briefly described and the calculation results of the applied ElecNRTL models for phase equilibrium calculations were illustrated for binary systems.

• Structural Engineering and Mechanics
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• v.76 no.1
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• pp.115-127
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• 2020

This study presents an analytical approach to investigate the thermodynamic behavior of functionally graded beam resting on elastic foundations. The formulation is based on a refined deformation theory taking into consideration the stretching effect and the type of elastic foundation. The displacement field used in the present refined theory contains undetermined integral forms and involves only three unknowns to derive. The mechanical characteristics of the beam are assumed to be varied across the thickness according to a simple exponential law distribution. The beam is supposed simply supported and therefore the Navier solution is used to derive analytical solution. Verification examples demonstrate that the developed theory is very accurate in describing the response of FG beams subjected to thermodynamic loading. Numerical results are carried out to show the effects of the thermodynamic loading on the response of FG beams resting on elastic foundation.

• Bulletin of the Korean Chemical Society
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• v.22 no.12
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• pp.1287-1288
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• 2001

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.8 no.3
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• pp.388-395
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• 1998

This paper reports on a thermodynamic analysis for the GaN thick film growth by vapor phase epitaxy method. The thermodynamic calculation was performed using a chemical stoichiometric algorism. The simulation variables include the growth temperature in a range 400~1500 K, the gas ratios $(GaCl_3)/(GaCl_3+NH_3)$ and $(N_2)/(GaCl_3+NH_3)$. The theoretical calculation predicts that the growth temperature of GaN be in the lower range of 450~750 K than the experimental results. The difference in the growth temperature between the simulation and the experiments indicates that the vapor phase epitaxy of GaN is kinetically limited, presumably, due to the high activation energy of thin film growth.

• 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.

• Advances in aircraft and spacecraft science
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• v.8 no.1
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• pp.1-15
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• 2021

Mars exploration demands aerodynamic computations for a proper design of missions of spacecraft carrying instruments and astronauts to Mars. Both Computational Fluid Dynamics (CFD) and Direct Simulation Monte Carlo (DSMC) method play a key role for this purpose. To the author's knowledge, the altitude separating the fields of applicability of CFD and DSMC in Mars atmosphere entry is not yet clearly defined. The limitations in using DSMC at low altitudes are due to technical limitations of the computer. The limitations in using CFD at high altitudes are due to thermodynamic non-equilibrium. Here, this problem is studied in Mars atmosphere entry, considering the Mars Pathfinder capsule in the altitude interval 40-80 km, by means of a DSMC code. Non-equilibrium is quantified by the relative differences between translational temperature and: rotational (θt-r), vibrational (θt-v), overall (θt-ov) temperatures, anisotropy is quantified by the relative difference between the translational temperature component along x and those along y (θx-y) and along z (θx-z). The results showed that θt-r, θt-v, θx-y, θx-z are almost equivalent. The altitude of 45 km should be the limit altitude for a proper use of a CFD code and the altitude of 40 km should be the limit altitude for a reasonable use of a DSMC code.

• Bulletin of the Korean Chemical Society
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• v.15 no.10
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• pp.852-856
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• 1994

A series of aliphatic hydrocarbons, methane to hexane in the liquid state, are modeled with the molecular mechanical potential parameters treating all hydrogen degrees of freedom explicitly. Thermodynamic properties (heat capacities and heats of vaporization) are calculated from relatively short (20ps) molecular dynamics trajectories. The liquid state structures are also examined through various radial distribution functions. Molecular dynamics simulations reproduce experimentally measured properties within a few percent errors, thus indicate that the present set of all-hydrogen parameters is suitable for simulating macromolecular systems in bulk.

• Journal of the Korean Electrochemical Society
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• v.5 no.2
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• pp.79-85
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• 2002

The present article is concerned with the application of the Monte Carlo simulation to electrochemistry of lithium intercalation from the thermodynamic view point. This article first introduced the fundamental concepts of the ensembles, and Ising and lattice gas models in statistical thermodynamics for the Monte Carlo simulation in brief. Finally the Monte Carlo method based upon the lattice gas model was employed to analyse thermodynamics of the lithium intercalation into the transition metal oxides. Especially we dealt with the thermodynamic properties as the electrode potential curve and the partial molar internal energy and entropy of lithium ion in the case of the $LiMn_2O_4$ electrode, and consequently confirmed the utility of the Monte Carlo method in the field of electrochemistry of the lithium intercalation.

• The Korean Journal of Ceramics
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• v.2 no.4
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• pp.231-237
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• 1996

Mullite ceramics can be sintered by rf plasma sintering to densities as high as 97% compared to the theoretical density of the mullite, while SiC whisker-reinforced mullite matrix ceramic composites were not sintered by plasma sintering. Decomposition of mullite occurs in a superficial regins at the outside surface of the specimen by volatilization of SiO at elevated temperature by plasma. SiC whiskers were destroyed, and the matrix was converted to alumina from SiC-whisker reinforced mullite matrix ceramic composites during the plasma sintering. Accelerated volatilization from the SiC whisker in the mullite prevents sintering. The volatile species are mainly SiC and CO gas species. The effects of plasma on mullite and SiC-whisker reinforced mullite matrix composites are interpreted by thermodynamic simulation of the volatile species in the plasma environment. The thermodynamic results show that the decomposition will not occur during hot pressing.

• Transactions of the Korean Society of Mechanical Engineers
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• v.10 no.2
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• pp.215-222
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• 1986

This paper presents the results of investigation, the aim of which was to predict theoretically the processes of thermodynamic cycle of M-combustion chamber type diesel engine. The combustion characteristics in cylinder are evaluated from the energy equation for an thermodynamic system in engine cylinder. In order to predict the combustion pressure in cylinder, the engine is divided in various control volumes. The simulation results of combustion characteristics show that the comparison of computed and measured values brings about the good coincidence.