• Bulletin of the Korean Chemical Society
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• v.29 no.3
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• pp.641-646
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• 2008

Equilibrium molecular dynamics simulations in a canonical ensemble are performed to evaluate the transport coefficients of several Lennard-Jones (LJ) mixtures at a liquid argon states of 94.4 K and 1 atm via modified Green-Kubo formulas. Two component mixture of A and B is built by considering the interaction between A and A as the attractive (A) potential, that between A and B as the attractive potential (A), and that between B and B as the repulsive potential (R), labelled as AAR mixture. Three more mixtures - ARA, ARR, and RAR are created in the same way. The behavior of the LJ energy and the transport properties for all the mixtures is easily understood in terms of the portion of attractive potential (A %). The behavior of the thermal conductivities by the translational energy transport due to molecular motion exactly coincides with that of diffusion constant while that of the thermal conductivities by the potential energy transport due to molecular motion is easily understood from the fact that the LJ energy of AAR, ARR, and RAR mixtures increases negatively with the increase of A % from that of the pure repulsive system while that of ARA changes rarely.

• 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.

• Nuclear Engineering and Technology
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• v.54 no.8
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• pp.3166-3175
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• 2022

The most numerical investigations of the thermal-hydraulic phenomena following the loss of the residual heat removal capability during the mid-loop operation of the pressurized water reactor were performed according to simplifications and are not sufficiently accurate. To perform more accurate and more reliable predictions of thermal-hydraulic accidents in a nuclear power plant using computational fluid dynamics codes, a more detailed methodology is needed. Modelling results identified that thermal stratification and natural convection are observed. Temperatures of lower monitoring points remain low, while temperatures of upper monitoring points increase over time. The water in the heated region, in the upper unheated region and the pipe region was well mixed due to natural convection, meanwhile, there is no natural convection in the lower unheated region. Water temperature in the pipe region increased after a certain time delay due to circulation of flow induced by natural convection in the heated and upper unheated regions. The modelling results correspond to the experimental data. The developed computational fluid dynamics methodology could be applied for modelling of two-component single/two-phase natural convection and thermal stratification phenomena during the mid-loop operation of the pressurized water reactor or other nuclear and non-nuclear installations at similar conditions.

• Transactions of the Korean Society of Mechanical Engineers A
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• v.32 no.12
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• pp.1096-1101
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• 2008

When we design a controller for the active magnetic bearings that support a large rotor, it is important to have an accurate model of the rotor. For the case of the flywheel that is used to store energy, an accurate rotor model is especially important because the dynamics change with respect to the running speed due to gyroscopic effects. In this paper, we present a procedure of obtaining an accurate rotor model of a large flywheel energy storage system using finite-element method. The model can predict the first and the second bending mode which match well with the experimental results obtained from a prototype flywheel energy storage system.

• Proceedings of the Korean Nuclear Society Conference
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• 2004.10a
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• pp.182-183
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• 2004

• New & Renewable Energy
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• v.19 no.4
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• pp.53-60
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• 2023

The Computational Fluid Dynamics (CFD) model is a method of studying the flow phenomenon of fluid using a computer and finding partial differential equations that dominate processes such as heat dispersion through numerical analysis. Through CFD, a lot of information about flow disorders such as speed, pressure, density, and concentration can be obtained, and it is used in various fields from energy and aircraft design to weather prediction and environmental modeling. The simulation used for fluid analysis in this study utilized Gexcon's (FLACS) CODE, such as Norway, through overseas journals, for the accuracy of the analysis results through many experiments. It was analyzed that a technology for treating two or more catalysts with physical properties under low-temperature atmospheric pressure conditions could not be found in the prior art. Therefore, it would be desirable to establish a continuous plan by reinforcing data that can prove the effectiveness of producing efficient synthetic oil (renewable oil) through the application that pyrolysis under low-temperature and atmospheric pressure conditions.

• Journal of the Semiconductor & Display Technology
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• v.3 no.3
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• pp.27-29
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• 2004

The responses of hypothetical silicon nanotubes under torsion have been investigated using an atomistic simulation based on the Tersoff potential. A torque, proportional to the deformation within Hooke's law, resulted in the ribbon-like flattened shapes and eventually led to a breaking of hypothetical silicon nanotubes. Each shape change of hypothetical silicon nanotubes corresponded to an abrupt energy change and a singularity in the strain energy curve as a function of the external tangential force, torque, or twisted angle. The dynamics of silicon nanotubes under torsion can be modelled in the continuum elasticity theory.

• Korean Chemical Engineering Research
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• v.48 no.6
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• pp.768-775
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• 2010

Adsorption dynamics of ethane/ethylene mixture gas and desorption dynamics during the displacement desorption with propane as a desorbent in the column filled with faujasite adsorbent were investigated experimentally and theoretically. The simulation that adopted heat and mass balance and an ideal adsorbed solution theory (IAST) for the multicomponent adsorption equilibrium well predicted the experimental breakthrough curves of the adsorption and desorption. At the adsorption breakthrough experiments, roll-ups of ethane increased as the adsorption pressure increased and the adsorption temperature decreased. During the displacement desorption with propane in the column saturated with ethane/ethylene mixture gas, almost 100% of ethylene was obtained for a certain time interval. The adsorption strength of the desorbent greatly affected the adsorption and re-adsorption dynamics of ethylene. The re-adsorption capacity for ethylene has been greatly reduced when iso-propane, which is stronger desorbent than propane, was used as desorbent. It was found from the simulation that the performance of the displacement desorption process would be superior when the ratio of ${(q_s{\times}b)}_{C_2H_4}/{(q_s{\times}b)}_{C_3H_s}$ was 0.83, that is, the adsorption strengths of ethylene and the desorbent were similar.

• Journal of the Korean Society for Geothermal and Hydrothermal Energy
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• v.13 no.2
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• pp.16-21
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• 2017

In this study, the flow effect of warming and cooling in the air supply of a pit for air conditioning were evaluated in BS art museum. We simulated the flow temperature for a pit winter and summer seasons using computational fluid dynamics. Consequential, energy saving, energy saving costs and initial payback periods were calculated and the following conclusions were drawn. The warming effect of the winter increased by $18.1^{\circ}C$ and $0.2^{\circ}C/m$ and the cooling effect of the summer decreased by $6.1^{\circ}C$ and dropped to $0.07^{\circ}C/m$. Energy saving appeared to be 19.1 kW in the summer and 54.3 kW in winter. Energy saving costs ranged from 2,567,119 won/year to 5,134,238 won/year and at minimum, initial payback period for initial investment was 3.9 years. As a result, the air supply system using an existing pit without any burden on initial investment costs is believed to contribute to energy saving through warming and cooling of unutilized energy effects.

• Asian Journal of Business Environment
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• v.4 no.2
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• pp.17-21
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• 2014

Purpose - The paper analyzes basic indicators characterizing the volume of energy sector activity in the Russian Federation, Privolzhsky Federal district, Republic of Tatarstan. Research design, data, and methodology - The study analyzed data from the Privolzhsky Federal district, specifically, industrial production volume, electricity production, energy consumption, energy-balance data, capital investments, and capital investment structure. An array of data has been investigated in recent years. The dataset's dynamics were analyzed in 1998. Fixed capital investment dynamics were studied in 1946 the figures were converted to a comparable form using the index method. Trends were analyzed using multivariate statistics methods and the Statgraphics software package. Results - Hypothesis 1. There are sectoral disproportions in energy flows,taking into account the volume of electricity production and consumption. Trends in electricity production in general coincide with industrial production volume trends. Energy flows have disparities in individual territorial units, and in general. Hypothesis 2. The degree of sectoral economic stability decreases with insufficient levels of investment in fixed capital energy organizations. Conclusions - Because totalelectricity production is largely determined by fixed capital investments, the study of their trends and patterns will coordinate efforts on investment operations in this area.