• Bulletin of the Korean Chemical Society
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• 제31권4호
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• pp.959-964
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• 2010

In this work, equilibrium molecular dynamics (MD) simulations in a microcanonical ensemble are performed to evaluate the friction coefficient of a Brownian particle (BP) in a Lennard-Jones (LJ) solvent. The friction coefficients are determined from the time dependent friction coefficients and the momentum autocorrelation functions of the BP with its infinite mass at various ratios of LJ size parameters of the BP and solvent, ${\sigma}_B/{\sigma}_s$. The determination of the friction coefficients from the decay rates of the momentum autocorrelation functions and from the slopes of the time dependent friction coefficients is difficult due to the fast decay rates of the correlation functions in the momentum-conserved MD simulation and due to the scaling of the slope as 1/N (N: the number of the solvent particle), respectively. On the other hand, the friction coefficient can be determined correctly from the time dependent friction coefficient by measuring the extrapolation of its long time decay to t=0 and also from the decay rate of the momentum autocorrelation function, which is obtained by time integration of the time dependent friction coefficient. It is found that while the friction coefficient increases quadratically with the ratio of ${\sigma}_B/{\sigma}_s$ for all ${\sigma}_B$, for a given ${\sigma}_s$ the friction coefficient increases linearly with ${\sigma}_B$.

• Korea-Australia Rheology Journal
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• 제16권1호
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• pp.1-15
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• 2004

The computation of viscoelastic flow using neural networks and stochastic simulation (CVFNNSS) is developed from the point of view of Eulerian CONNFFESSIT (calculation of non-Newtonian flows: finite elements and stochastic simulation techniques). The present method is based on the combination of radial basis function networks (RBFNs) and Brownian configuration fields (BCFs) where the stress is computed from an ensemble of continuous configuration fields instead of convecting discrete particles, and the velocity field is determined by solving the conservation equations for mass and momentum with a finite point method based on RBFNs. The method does not require any kind of element-type discretisation of the analysis domain. The method is verified and its capability is demonstrated with the start-up planar Couette flow, the Poiseuille flow and the lid driven cavity flow of Hookean and FENE model materials.

• Journal of applied mathematics & informatics
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• 제19권1_2호
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• pp.19-32
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• 2005

It is shown that the problem of minimizing (maximizing) a quadratic cost functional (quadratic gain functional) given the dynamics dx = (fx + gu)dt + hdb(t, a) where b(t, a) is a fractional Brownian motion of order a, 0 < 2a < 1, can be solved completely (and meaningfully!) by using the dynamical equations of the moments of x(t). The key is to use fractional Taylor's series to obtain a relation between differential and differential of fractional order.

• 한국통계학회:학술대회논문집
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• 한국통계학회 2005년도 춘계 학술발표회 논문집
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• pp.179-184
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• 2005

Empirical findings on interet rate dynamics imply that short rates show some long memories and non-Markovin. It is well-known that fractional Brownian motion(fBm) is a proper candidate for modelling this empirical phenomena. fBm, however, is not a semimartingale process. For this reason, it is very hard to apply such processes for asset price modelling. With some modifications, this paper investigate the fBm interest rate theory, and obtain a pure discount bond price and Greeks.

• Korea-Australia Rheology Journal
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• 제20권2호
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• pp.89-94
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• 2008

To satisfy good mechanical and optical properties of polymer-coated film products, it will be indispensable to elucidate the molecular orientation of polymer chains within coating liquids in coating flows. Using hybridized numerical method between computational fluid dynamics (CFD) and Brownian dynamics (BD) simulations can provide the useful information for the better quality control of coated films. Flexible polymer chains, e.g., ${\lambda}$-DNA molecules here, change their conformation according to the flow strength and the flow type. The molecular conformation within the coated film on the web or substrate is quite different, because the polymer chains experience the complicated flow strength and flow types in flow field. Especially in the slot coating flow, these chains are more extended by the extension-like flow field generated in the free surface curvature just beyond the downstream die region. Also, the polymer chain extension beneath the free surface can be affected by the die geometry, e.g., the coating gap, changing flow field.

• 한국전산유체공학회:학술대회논문집
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• 한국전산유체공학회 2003년도 The Fifth Asian Computational Fluid Dynamics Conference
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• pp.21-22
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• 2003

We perform two kinds of computer simulations on polydisperse hard-sphere systems; a molecular-dynamics simulation on atomic systems and a Brownian-dynamics simulation on colloidal suspensions. Analyses of the mean square displacement, the radial distribution function, and the pressure suggest that there exist three phase regions, a liquid phase region, a metastable phase region, and a crystal phase region, where the freezing and melting points are shifted to the values higher than in monodisperse case. It is also shown that the long-time behavior of colloidal suspensions is exactly the same as that of atomic systems.

• 한국고분자학회지:고분자과학과기술
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• 제25권6호
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• pp.482-487
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• 2014

• 멤브레인
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• 제12권4호
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• pp.207-215
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• 2002

한정된 미세공간에서의 제한확산(hindered diffusion)은 멤브레인 기공(pore)에서 입자들의 운동에 의해 결정되는 여과 메카니즘을 매우 미세한 수준에서 이해하는데 중요한 현상이다. 구형(spherical) 콜로이드 입자에 비해 보다 복잡한 형태(conformation)인 고분자사슬 구조를 갖는 다가전해질(polyelectrolyte)의 제한확산 거동에는 다양한 인자들이 관련되어 있기 때문에, 이론 접근은 물론 실험적 접근도 한층 어려운 것이 사실이다. 본 연구에서는, 슬릿형 미세기공에 한정되어 있는 단일한 다가전해질(single polyelectrolyte)에 coarse-grained bead spring model과 먼거리(long-range) 정전상호작용(electrostatic interaction)인 Debye-Huckel potential을 적용하여 분자시뮬레이션 기법인 브라운 동력학 모사를 수행하였다. 기공과 다가전해질 사슬(Polyelectrolyte chain)의 주어진 크기에서, 용액의 전해질 이온농도가 감소함에 따른 사슬의 신장(extension)효과는 제한확산계수를 감소시켰고, 기공 벽면의 하전성은 제한확산계수를 더욱 감소시켰다. 이는, 다가전해질 사슬(polyelectrolyte chain)의 입체적 장애(steric hindrance)와 함께 정전반발력이 미세기공에서의 확산이동을 억제함을 의미한다.

• Korea-Australia Rheology Journal
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• 제19권2호
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• pp.51-59
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• 2007

A polyelectrolyte chain confined in a slit nanochannel exhibits a structural transition from the one in free space. In this paper, the effect of the long-range electrostatic interactions between the xanthan polyelectrolyte and the slit wall on the confined xanthan conformation is investigated via the Brownian dynamics simulation. A neutral and two negatively charged surfaces of polydimethylsiloxane (PDMS) and glass are combined to make four kinds of slit channels with different charge characteristics: i) neutral-neutral, ii) glass-glass, iii) neutral-PDMS and iv) neutral-glass walls. Their walls are characterized by uniform surface charge densities determined from experimental data of zeta potential. Both the nonmonotonic chain size variation and the loss of long-range bond vector correlation, previously observed under confinement in the PDMS-PDMS slit, are also found in the neutral slit, demonstrating the nonelectrostatic origin of such crossover behaviors. As expected, the effect of wall charges is negligible at sufficiently high medium ionic strength of 100mM but it becomes significant in the opposite limit of 0.01mM. In the latter case, the high charge density of glass walls strengthens the effective confinement of a negatively charged polyelectrolyte and produces a xanthan structure comparable to that confined in a much narrower neutral slit. The obtained structural data suggest the possibility of controlling the structure of confined polyelectrolytes by the modification of surface charge characteristics of micro/nanofluidic devices in combination with the adjustment of the medium ionic strength.

• 한국전산유체공학회:학술대회논문집
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• 한국전산유체공학회 2003년도 The Fifth Asian Computational Fluid Dynamics Conference
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• pp.19-20
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• 2003

Brownian-dynamics simulation on highly charged colloidal suspensions is performed by employing Tokuyama effective force recently proposed. The radial distribution function suggests that there exist three novel phases, a gas phase, a liquid droplet phase, and a face-centered cubic (FCC) crystal droplet phase, depending on the minimum values of that potential. The dynamics of droplet growth is also investigated both in liquid droplet phase and in crystal droplet phase. Thus, different types of characteristic growth stages are found.