• Architectural research
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• 제13권4호
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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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• 제18권9호
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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.

• 대한기계학회:학술대회논문집
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• 대한기계학회 2004년도 추계학술대회
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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.

• 대한기계학회논문집A
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• 제29권6호
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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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• 제7권5호
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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$_c$.

• 한국광물학회지
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• 제23권4호
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• pp.367-375
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• 2010

지구물질로 이루어진 공극 구조와 이를 채우고 있는 유체의 상호작용에 대한 이해는 지표 및 지구내부의 다양한 지질학적 현상의 설명에 필수적이다. 본 연구에서는 지구물질과 유체의 상호작용을 보다 잘 이해하기 위해, 비표면적과 공극률이 다공성 매질의 공극 구조를 설명하는 매개변수에 미치는 영향을 살펴보고자 하였다. 이를 위해 입자의 지름과 공극률을 다양하게 하여 동일한 크기의 구형의 입자로 이루어진 다공성 매질에 대한 삼차원 공극 구조를 무작위 패킹 시뮬레이션으로 얻었고, 이에 대해 구성 엔트로피와 삼차원 상자집계 프랙탈 차원 분석을 하였다 구성 엔트로피 분석 결과, 엔트로피 길이는 비표면적이 2.4에서 $8.3mm^2/mm^3$으로 증가할 때 0.8에서 0.2 mm로 감소하고, 최대 구성 엔트로피는 공극률이 0.33 에서 0.46으로 증가할수록 0.94에서 0.99로 증가하는 뚜렷한 경향을 보인다. 구성 엔트로피와 공극률의 관계로부터 구성 엔트로피가 맨틀 용융체의 탄성과 점성도를 설명하는 변수로 사용될 수 있음을 제시한다. 삼차원 상자집계 프랙탈 차원은 비표면적이 같을 때 공극률이 증가함에 따라 증가하고, 비표면적이 2.4에서 $8.3mm^2/mm^3$으로 증가할 때 2.65에서 2.98로 증가한다. 이러한 삼차원 상자집계 프랙탈 차원과 비표면적, 공극률의 관계로부터 삼차원 상자집계 프랙탈 차원이 지진파 감쇠와 맨틀용융체를 포함한 다양한 지질매체의 구조와 무질서도를 설명하는 변수로 사용될 수 있음을 제시한다.

• Macromolecular Research
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• 제15권6호
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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.

• 한국결정성장학회지
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• 제29권6호
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• pp.308-316
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• 2019

전자빔 물리기상증착기술(EBPVD)은 주상형 성장거동과 같이 고온에서의 구조 안정성에 기여할 수 있는 특성으로 인해 터빈블레이드 등과 같은 항공기 엔진 고온부품의 열차폐 코팅(TBC) 제조기술로 개발되어 상용화된 기술이다. 전자빔 증착으로 열·기계적 특성이 상용화 가능한 수준에 만족하는 고품질 열차폐 코팅제조를 위해서는 성장거동, 균일두께형성 등과 같은 구조적 요소의 제어가 반드시 수반되어야 한다. 본 연구에서는 실품형상에 근사한 터빈 블레이드 mock-up에 대한 기하학적 코팅인자 조건에 따른 7YSZ(7 wt% 이트리아 안정화 지르코니아) 열차폐 코팅의 성장거동과 구조변화를 고찰하였으며, 전산모사 기법을 활용한 기하학적 코팅인자 조건에 따른 코팅성장거동 모델링을 수행하여 실제 코팅결과와 비교하였다.

• Bulletin of the Korean Chemical Society
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• 제5권4호
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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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• 제23권6호
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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.