• Bulletin of the Korean Chemical Society
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• 제19권11호
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• pp.1217-1221
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• 1998

We present results of molecular dynamic (MD) simulations for the segmental motion of liquid n-heptadecane in order to investigate conformational transitions from one rotational isomeric state to another. The behavior of the hazard plots for n-heptadecane obtained from our MD simulations are compared with that for polymer of Brownian dynamics (BD) study. The transition rate at the ending dihedrals of the n-heptadecane chain is much higher than that at the central dihedrals. In the study of correlation between transitions of neighboring dihedrals, the large value of c2 implies that some 30% of the transitions of the second neighbors can be regarded as following transitions two bonds away in a correlated fashion. Finally the analysis of multiple transitions and the number of times occurred in the initial 0.005 ns are discussed.

• 대한기계학회논문집B
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• 제40권6호
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• pp.365-372
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• 2016

전산유체역학(CFD)을 이용하여 테일러 반응기 내 입자간 응집과 분해반응을 고려한 유동해석을 수행하였다. 입자크기분포를 파악하기 위하여 모멘트 적분법(QMOM)을 이용하여 집합체 균형방정식(Population Balance Equation)을 계산하였다. 초기 여섯 개의 모멘트를 이용하였으며, 응집커널은 Brownian kernel 과 turbulent kernel의 합을, 그리고 분해커널은 멱법칙 커널(power-law kernel)을 사용하였다. 입자의 초기 부피분율에 따른 최종 입자크기를 예측하였다. 그 결과, 초기 부피분율이 증가할수록 입자의 크기와 초기 성장속도가 증가하는 것을 확인하였다.

• Nuclear Engineering and Technology
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• 제19권2호
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• pp.85-98
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• 1987

중대사고시 LMFBR의 에어로졸(aerosol) 동특성을 살피기 위해 전산코드인 MCAD (Multicomponent Aerosol Dynamics)가 개발되었다. 사고경과에 따른 두 방사능원의 상대적인 충돌확률을 적용하여 에어로졸계를 모사할 수 있다. Brownian 확산과 중력작용에 의한 결합 및 제거과정을 고려했으며, 입자형태를 묘사하기 위해 밀도보정과 형태요소(shape factor)를 동시에 고려하였다. ORNL의 NSPP-300 계열 실험자료와 기존의 코드를MCAD의 입증에 이용하였다. 그 결과 MCAD의 계산치와 실험치 및 기존의 코드 계산값이 일치함을 보여준다. 여러 입력자료의 불화실한 값들을 정의하고, 그들값의 한계로 설정하기 위하여 불확실성 및 민감도해석을 수행하였다. 14개의 입력자료를 선택하여 실험계획법과 Latin hypercube sampling에 의한 입력자료를 조합하여 그 회귀 (regression) 정도를 반응표면 계획법(Response surface method)에 의해 구하였다. 각 변수들의 중요성 및 시간경과에 따른 그들의 상대적인 등위를 결정하기 위하여 단계식 회귀방법 (Stepwise regression method)을 고려했다. LHS에 의한 회귀모형에 Monte Carlo Method를 적용하여 계산값 및 변수들에의 신뢰도를 향상시켰다.

• Korea-Australia Rheology Journal
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• 제16권4호
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• pp.201-212
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• 2004

Properties of polymer based nanocomposites depend on dispersion state of embedded fillers. In order to examine the effect of dispersion state on rheological properties, a new bi-mode FENE dumbbell model was proposed. The FENE dumbbell model includes two separate ensemble sets of dumbbells with different fric­tion coefficients, which simulate behavior of well dispersed and aggregated carbon nanotubes (CNTs). A new parameter indicating dispersion state of the CNT was proposed to account for degree of dispersion quantitatively as well as qualitatively. Rheological material functions in elongational, steady shear, and oscillatory shear flows were obtained numerically. The CNT/epoxy nanocomposites with different dis­persion state were prepared depending on whether a solvent is used for the dispersion of CNTs or not. Dis­persion state of the CNT in the epoxy nanocomposites was morphologically characterized by the field emission scanning electronic microscope and the transmission electron microscope images. It was found that the numerical prediction was in a good agreement with experimental results especially for steady state shear flow.

• Korea-Australia Rheology Journal
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• 제20권3호
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• pp.143-152
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• 2008

Simulations of solutions of flexible polymer molecules during flow in simple or complex confined geometries are performed. Concentrations from ultradilute up to near the overlap concentration are considered. As concentration increases, the hydrodynamic migration effects observed in dilute solution unidirectional flows (Couette flow, Poiseuille flow) become less prominent, virtually vanishing as the overlap concentration is approached. In a grooved channel geometry, the groove is almost completely depleted of polymer chains at high Weissenberg number in the dilute limit, but at finite concentration this depletion effect is dramatically reduced. Only upon inclusion of hydrodynamic interactions can these phenomena be properly captured.

• EDISON SW 활용 경진대회 논문집
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• 제6회(2017년)
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• pp.39-45
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• 2017

We present a Brownian dynamics simulation study on the diffusion of a neutral tracer particle confined in a regularly crosslinked polymer network, especially, when the tracer size is comparable to the mesh size of the network. Polymer networks with different mesh sizes are prepared and compressed to the extent that the total polymer densities become the same. Irrespective of the network mesh size, the tracer diffusion in the networks is slowed down, showing the subdiffusion on intermediate time scales followed by the normal diffusion at long times. However, the confinement effect on the tracer diffusion becomes more significant when network strands are tightly stretched with smaller mesh size. The time scales of dynamic transitions are analyzed in terms of the probability distribution of time-correlated particle displacements.

• 한국유변학회:학술대회논문집
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• 한국유변학회 2006년도 춘계 학술발표회 논문집
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• pp.61-64
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• 2006

Soft materials, such as polymer solutions, gels and filamentous protein materials in cells, show complicated behavior due to their complex structures and dynamics with multiple characteristic time and length scales. Several complementary techniques have been developed to measure viscoelastic of soft materials. Especially, particle tracking microrheology, using the Brownian motion of particles in a medium to get rheological properties, has recently been improved both theoretically and experimentally. Compared to other conventional methods, video particle tracking microrheology has some advantages such as small sample volume, detecting spatial variation of local rheological properties, and less damage to sample materials. With these advantages, microrheology is more suitable to measure the properties of complex materials than other mechanical rheometries.

• Bulletin of the Korean Chemical Society
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• 제34권12호
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• pp.3703-3708
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• 2013

The scaling relationship of the longest relaxation time of a single chain of semiflexible biological polyelectrolyte has been investigated by performing well-established coarse-grained Brownian dynamics simulations. Two kinds of longest relaxation times were estimated from time-sequences of chain trajectories, and their behaviors were interpreted by applying the scaling law for different molecular weights of polyelectrolyte and Debye lengths. The scaling exponents for longest stress relaxation and rotational relaxation are found in the ranges of 1.67-1.79 and 1.65-1.81, respectively, depending on the physicochemical interaction of electrostatic Debye screening. The scaling exponent increases with decreasing screening effect, which is a special feature of polyelectrolytes differing from neutral polymers. It revealed that the weak screening allows a polyelectrolyte chain to follow the behavior in good solvent due to the strong electrostatic repulsion between beads.

• 한국입자에어로졸학회지
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• 제9권3호
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• pp.163-171
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• 2013

Soot particles emitted from combustion processes are often coated by non-absorbing organic materials, which enhance the global warming effect of soot particles. It is of importance to study the condensation characteristics of soot particles experimentally and theoretically to reduce the uncertainty of the climate impact of soot particles. In this study, the condensational growth of soot particles in a tubular coater was modeled by a one-dimensional (1D) plug flow model and a two-dimensional (2D) laminar flow model. The effects of 2D heat and mass transports on the predicted particle growth were investigated. The temperature and coating material vapor concentration distributions in radial direction, which the 1D model could not accounted for, affected substantially the particle growth in the coater. Under the simulated conditions, the differences between the temperatures and vapor concentrations near the wall and at the tube center were large. The neglect of these variations by the 1D model resulted in a large error in modeling the mass transfer and aerosol dynamics occurring in the coater. The 1D model predicted the average temperature and vapor concentration quite accurately but overestimated the average diameter of the growing particles considerably. At the outermost grid, at which condensation begins earliest due to the lowest temperature and saturation vapor concentration, condensing vapor was exhausted rapidly because of the competition between condensations on the wall and on the particle surface, decreasing the growth rate. At the center of the tube, on the other hand, the growth rate was low due to high temperature and saturation vapor concentration. The effects of Brownian diffusion and thermophoresis were not high enough to transport the coating material vapor quickly from the tube center to the wall. The 1D model based on perfect radial mixing could not take into account this phenomenon, resulting in a much higher growth rate than what the 2D model predicted. The result of this study indicates that contrary to a previous report for a thermodenuder, 2D heat and mass transports must be taken into account to model accurately the condensational particle growth in a coater.

• 품질경영학회지
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• 제51권2호
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• pp.171-184
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• 2023

Purpose: First, this paper suggests an alternative approach to find optimal portfolio (stocks, bonds and ESG stocks) under the maximizing utility of investors. Second, we include ESG stocks in our optimal portfolio, and compare improvement of welfares in the case with and without ESG stocks in portfolio. Methods: Our main method of analysis follows Brennan et al(2002), designed under the continuous time framework. We assume that the dynamics of stock price follow the Geometric Brownian Motion (GBM) while the short rate have the Vasicek model. For the utility function of investors, we use the Power Utility Function, which commonly used in financial studies. The optimal portfolio and welfares are derived in the partial equilibrium. The parameters are estimated by using Kalman filter and ordinary least square method. Results: During the overall analysis period, the portfolio including ESG, did not show clear welfare improvement. In 2017, it has slightly exceeded this benchmark 1, showing the possibility of improvement, but the ESG stocks we selected have not strongly shown statistically significant welfare improvement results. This paper showed that the factors affecting optimal asset allocation and welfare improvement were different each other. We also found that the proportion of optimal asset allocation was affected by factors such as asset return, volatility, and inverse correlation between stocks and bonds, similar to traditional financial theory. Conclusion: The portfolio with ESG investment did not show significant results in welfare improvement is due to that 1) the KRX ESG Leaders 150 selected in our study is an index based on ESG integrated scores, which are designed to affect stability rather than profitability. And 2) Korea has a short history of ESG investment. During the limited analysis period, the performance of stock-related assets was inferior to bond assets at the time of the interest rate drop.