• Architectural research
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• v.13 no.4
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• pp.3-10
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• 2011

This research focuses on how the 'Koreanity' inherent in many traditional Korean houses of the upper class is expressed in contemporary 'Korean-style' houses, and how aspects regarded as configurational characteristics of traditional houses are expressed in them. Three types of Korean house (traditional upper class, contemporary Korean-style and contemporary architect) are quantitatively analysed using the space syntax method to investigate of the spatial configuration and their syntactic properties. The research results show that the spatial configuration of traditional houses is more integrated than that of contemporary houses. Furthermore, contemporary Korean-style houses are similar to architect's houses in terms of their spatial configurations. The configurational analyses reveal that the way in which spatial configuration is expressed in contemporary Korean-style houses is significantly different from traditional Korean houses. This result is in direct contrast to the architects' claim that their houses maintain the configurational chracteristics of traditional Korean houses.

• Bulletin of the Korean Chemical Society
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• v.18 no.9
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• pp.965-972
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• 1997

An approximate molecular theory of classical fluids based on the nonrandom lattice statistical-mechanical theory is presented. To obtain configurational Helmholtz free energy and equation of state (EOS), the lattice-hole theory of the Guggenheim combinatorics is approximated by introducing the nonrandom two-fluid theory. The approximate nature in the derivation makes the model possible to unify the classical lattice-hole theory and to describe correctly the configurational properties of real fluids including macromolecules. The theory requires only two molecular parameters for a pure fluid. Results obtained to date have demonstrated that the model correlates quantitatively the first- and second-order thermodynamic properties of real fluids. The basic simplicity of the model can readily be generalized to multicomponent systems. The model is especially relevant to (multi) phase equilibria of systems containing molecularly complex species.

• Proceedings of the KSME Conference
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• 2004.11a
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• pp.410-415
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• 2004

Molecular dynamics simulations of nanoimprint lithography in which a stamp with patterns is pressed onto amorphous poly-(methylmethacrylate) (PMMA) surface are performed to study the deformation of polymer. Force fields including bond, angle, torsion, inversion, van der Waals and electrostatic potential are used to describe the intermolecular and intramolecular force of PMMA molecules and stamp. Periodic boundary condition is used in horizontal direction and $Nos\acute{e}$-Hoover thermostat is used to control the system temperature. As the simulation results, the adhesion forces between stamp and polymer are calculated and the mechanism of deformation are investigated. The effects of the adhesion force and friction force on the polymer deformation are also studied to analyze the pattern transfer in nanoimprint lithography. The mechanism of polymer deformation is investigated by means of inspecting the indentation process, molecular configurational properties, and molecular configurational energies.

• Transactions of the Korean Society of Mechanical Engineers A
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• v.29 no.6 s.237
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• pp.852-859
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• 2005

Molecular dynamics simulations of nanoimprint lithography in which a stamp with patterns is pressed onto amorphous poly-(methylmethacrylate) (PMMA) surface are performed to study the deformation of polymer. Force fields including bond, angle, torsion, inversion, van der Waals and electrostatic potential are used to describe the intermolecular and intramolecular force of PMMA molecules and stamp. Periodic boundary condition is used in horizontal direction and Nose-Hoover thermostat is used to control the system temperature. As the simulation results, the adhesion forces between stamp and polymer are calculated and the mechanism of deformation are investigated. The effects of the adhesion and friction forces on the polymer deformation are also studied to analyze the pattern transfer in nanoimprint lithography. The mechanism of polymer deformation is investigated by means of inspecting the indentation process, molecular configurational properties, and molecular configurational energies.

• Bulletin of the Korean Chemical Society
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• v.7 no.5
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• pp.367-371
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• 1986

Dynamic and equilibrium properties of n-alkane chains immersed in solvent molecules have been investigated by a molecular dynamics method. The n-alkane chain is assumed to be a chain of elements (CH$_2$) interconnected by bonds having a fixed bond length and bond angle, but each bond of the chain is allowed to execute hindered internal rotation. We studied the effect of the number of the chain elements (N$_c$ = 10, 15 and 20) on the equilibrium properties of the system, e.g., the pair correlation functions between a chain element and solvent molecules, g$_{cs}$(r), and between the chain elements, g$_{cc}$(r), and the configurational properties such as the mean-square end-to-end distance < R$^2$ >, the mean-square radius of gyration < S$^2$ >, and the eigenvalues of the moment-of-inertia tensor < S$_i^2$ > / < S$^2$ > (i = 1, 2 and 3). We also studied the dynamic properties of the system, e.g., the autocorrelation function C(A;t) where A = R$^2$(t), = S$^2$(t), or = ${\vec{V}}(t)({\vec{V}}$ = velocity of the center of mass), and the diffusion coefficient D. The g$_{cs}$(r)'s are almost equal irrespective of the change of Nc while g$_{cc}$(r) becomes larger as N$_c$ increases; The MD computed configurational properties < R$^2$2 > and < S$^2$ > were found to be a little different from the values calculated from the statistical equations of < R$^2$ > and < S$^2$ >, it may be due to the fact that our model for the MD simulations includes a long-range volume effect. From the < S$_i^2$ > / < S$^2$ >, it is found that the chain molecule has a nearly spherical shape irrespective of the variation of N$_c$. For the dynamic properties we found that the C(R$^2$;t) and C(S$^2$;t) of lower N$_c$ decay faster than those of higher N$_c$, while the C($\vec V$;t) of the center of mass in the chain is weakly dependent on the N$_c$. The center of mass diffusion coefficient D$_c$ decreases as N$_c$ increases while the end point diffusion coefficient D$_e$ is nearly equal irrespective of the change of N$_c$.

• Journal of the Mineralogical Society of Korea
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• v.23 no.4
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• pp.367-375
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• 2010

Understanding the interactions between earth materials and fluids is essential for studying the diverse geological processes in the Earth's surface and interior. In order to better understand the interactions between earth materials and fluids, we explore the effect of specific surface area and porosity on structural parameters of pore structures. We obtained 3D pore structures, using random packing simulations of porous media composed of single sized spheres with varying the particle size and porosity, and then we analyzed configurational entropy for 2D cross sections of porous media and cube counting fractal dimension for 3D porous networks. The results of the configurational entropy analysis show that the entropy length decreases from 0.8 to 0.2 with increasing specific surface area from 2.4 to $8.3mm^2/mm^3$, and the maximum configurational entropy increases from 0.94 to 0.99 with increasing porosity from 0.33 to 0.46. On the basis of the strong correlation between the liquid volume fraction (i.e., porosity) and configurational entropy, we suggest that elastic properties and viscosity of mantle melts can be expressed using configurational entropy. The results of the cube counting fractal dimension analysis show that cube counting fractal dimension increases with increasing porosity at constant specific surface area, and increases from 2.65 to 2.98 with increasing specific surface area from 2.4 to $8.3mm^2/mm^3$. On the basis of the strong correlation among cube counting fractal dimension, specific surface area, and porosity, we suggest that seismic wave attenuation and structural disorder in fluid-rock-melt composites can be described using cube counting fractal dimension.

• Macromolecular Research
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• v.15 no.6
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• pp.491-497
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• 2007

NPT Monte Carlo simulations were performed to calculate the molecular properties of syndiotactic poly(vinyl chloride) (PVC) and syndiotactic poly(vinyl alcohol) (PVA) melts using the configurational bias Monte Carlo move, concerted rotation, reptation, and volume fluctuation. The density, mean square backbone end-to-end distance, mean square radius of gyration, fractional free-volume distribution, distribution of torsional angles, small molecule solubility constant, and radial distribution function of PVC at 0.1 MPa and above the glass transition temperature were calculated/measured, and those of PVA were calculated. The calculated results were compared with the corresponding experimental data and discussed. The calculated densities of PVC and PVA were smaller than the experimental values, probably due to the very low molecular weight of the model polymer used in the simulation. The fractional free-volume distribution and radial distribution function for PVC and PVA were nearly independent of temperature.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.29 no.6
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• pp.308-316
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• 2019

Electron beam physical vapor deposition (EBPVD) is a conventional method to fabricate thermal barrier coating (TBC) of high temperature airfoil engine parts, such as blade etc. for its high temperature structural stability from the nature of columnar growth behavior. For the high quality of TBC by EBPVD, the structural factors, such as growth behavior, thickness uniformity and so on, should be managed to obtain the coating which satisfied the required specifications of usable level of mechanical and thermal properties. In this study, the growth behavior and structure variations of 7YSZ (7 wt% yttria stabilized zirconia) coatings with different configurational deposition parameters for the specimens which have turbine blade shape mock-up were investigated. Growth behavior of coatings were studied by comparing computational modeling of evaporation behavior with actual deposition process using e-beam source.

• Bulletin of the Korean Chemical Society
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• v.5 no.4
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• pp.162-167
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• 1984

Equilibrium and dynamical behaviors of an n-alkane poymer (decane) in solution have been investigated by a molecuar dynamics simulation method. The polymer is assumed to be a chain of elements $(CH_2)$ interconnected by bonds having a fixed bond length and bond angle, but esch bond of the polymer is allowed to execute hindered internal rotation. The calculation explicitly considers the molecular naturer of solvent by including the intermolecular interactions between slovent-solvent molecules and chain element-solvent molecule. We present the results of calculations on (1) equilibrium properties (the solvent molecule-chain element pair correlation function, chain element-chain element pair correlation function, the mean square end-to-end distance and the mean square radius of gyration of the polymer) and (2) dynamic properties (four different autocorrelation functions, namely, the autocorrelation functions for the end-to-end distance and the radius of gyration, and the velocity autocorrelation functions for the center of mass and the end point of the chain). We found that the physical properties of the polymer chain depends sensitively on temperature. Comparison of the present work with other authors' results is also presented.

• Bulletin of the Korean Chemical Society
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• v.23 no.6
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• pp.811-817
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• 2002

Gibbs ensemble Monte Carlo simulations were performed to calculate the vapor-liquid coexistence properties for the binary mixtures $CO_2/CH_3OH$, $CO_2/C_2H_5OH$, and $CO_2/CH_3CH_2CH_2OH.$ The configurational bias Monte Carlo method was used in the simulation of alcohol. Density of the mixture, composition of the mixture, the pressure-composition diagram, and the radial distribution function were calculated at vapor-liquid equilibrium. The composition and the density of both vapor and liquid from simulation agree considerably well with the experimental values over a wide range of pressures. The radial distribution functions in the liquid mixtures show that $CO_2$ molecules interact more stogly with methyl group than methylene group of $C_2H_5OH$ and $CH_3CH_2CH_2OH$ due to the steric effects of the alcohol molecules.