• Bulletin of the Korean Chemical Society
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• v.19 no.11
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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.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.40 no.6
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• pp.365-372
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• 2016

Using the computational fluid dynamics (CFD) technique, we simulated the fluid flow in a Taylor reactor considering the aggregation and breakage of particles. We calculated the population balance equation (PBE) to determine the particle-size distribution by implementing the quadrature method-of-moment (QMOM). It was used that six moments for an initial moments, the sum of Brownian kernel and turbulent kernel for aggregation kernel, and power-law kernel for breakage kernel. We predicted the final mean particle size when the particle had various initial volume fraction values. The result showed that the mean particle size and initial growth rate increased as the initial volume fraction of the particle increased.

• Nuclear Engineering and Technology
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• v.19 no.2
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• pp.85-98
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• 1987

To analyze the aerosol dynamics in severe accidents of LMFBR, a new computer code entitled MCAD (Multicomponent Aerosol Dynamics) has been developed. The code can treat two component aerosol system using relative collision probability of each particles as sequences of accident scenarios. Coagulation and removal mechanisms incorporating Brownian diffusion and gravitational sedimentation are included in this model. In order to see the effect of particle geometry, the code makes use of the concept of density correction factor and shape factors. The code is verified using the experimental result of NSPP-300 series and compared to other code. At present, it fits the result of experiment well and agrees to the existing code. The input variables included are very uncertain. Hence, it requires uncertainty and sensitivity analysis as a supplement to code development. In this analysis, 14 variables are selected to analyze. The input variables are compounded by experimental design method and Latin hypercube sampling. Their results are applied to Response surface method to see the degree of regression. The stepwise regression method gives an insight to which variables are significant as time elapse and their reasonable ranges. Using Monte Carlo Method to the regression model of LHS, the confidence level of the results of MCAD and their variables is improved.

• Korea-Australia Rheology Journal
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• v.16 no.4
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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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• v.20 no.3
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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.

• Proceeding of EDISON Challenge
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• 2017.03a
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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.

• Proceedings of the Korean Society of Rheology Conference
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• 2006.06a
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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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• v.34 no.12
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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.

• Particle and aerosol research
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• v.9 no.3
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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.

• Journal of Korean Society for Quality Management
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• v.51 no.2
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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.