• 한국전산유체공학회:학술대회논문집
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• 2006.05a
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• pp.149-149
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• 2006

• Korea-Australia Rheology Journal
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• v.19 no.3
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• pp.147-156
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• 2007

The orientation and deformation of polymer chains in a confined channel flow has been investigated. The polymer chain was modeled as a Finitely Extensible Nonlinear Elastic (FENE) dumbbell. The Brownian configuration field method was extended to take the interaction between the flow and local chain dynamics into account. Drag and Brownian forces were treated as anisotropic in order to reflect the influence of the wall in the confined flow. Both Poiseuille flow and 4 : 1 contraction flow were considered. Of particular interest was molecular tumbling of polymer chains near the wall. It was strongly influenced by anisotropic drag and high shear close to the wall. We discussed the mechanism of this particular behavior in terms of the governing forces. The dumbbell configuration was determined not only by the wall interaction but also by the flow type of the geometric origin. The effect of extensional flow on dumbbell configuration was also discussed by comparing with the Poiseuille flow.

• Macromolecular Research
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• v.17 no.10
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• pp.807-812
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• 2009

In this work, we focus on the tumbling dynamics of rod-like and semi-flexible polymers in mixed flows, which vary from simple shear to pure rotation. By employing a bead-rod model, the tumbling pathways and periods are examined with a focus on the angular distribution of their orientation. Under the mixed flows, the tumbling dynamics agreed well with earlier studies and confirmed the predicted scaling laws. We found that the angular distribution deviates from that of shear flow as the flow type approaches pure rotation. Finally, we investigated the angular distribution of $\lambda$-DNA in a shear flow and found that the present numerical simulations were in quantitative agreement with the previous experimental data.

• 한국전산유체공학회:학술대회논문집
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• 2008.03a
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• pp.204-207
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• 2008

Stochastic molecular dynamics simulation is a variation of standard molecular dynamics simulation that basically omits water molecules. The omission of water molecules, occupying a majority of space, enables flow simulation at microscale. This study reports our stochastic molecular dynamics simulation of particles diffusing in rectangular microchannels. We interestingly found that diffusion patterns in channels with a very small aspect ratio differ by dimensions. We will also discuss the future direction of our research toward a more realistic simulation of micromixing.

• 한국전산유체공학회:학술대회논문집
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• 2008.10a
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• pp.204-207
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• 2008

Stochastic molecular dynamics simulation is a variation of standard molecular dynamics simulation that basically omits water molecules. The omission of water molecules, occupying a majority of space, enables flow simulation at microscale. This study reports our stochastic molecular dynamics simulation of particles diffusing in rectangular microchannels. We interestingly found that diffusion patterns in channels with a very small aspect ratio differ by dimensions. We will also discuss the future direction of our research toward a more realistic simulation of micromixing.

• Bulletin of the Korean Chemical Society
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• v.25 no.12
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• pp.1893-1897
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• 2004

Hydrodynamic simulations of mesoscopic solvent have been performed by multi-particle collision algorithm in a real dimensional system without and with the random shifting of the grid. A systematic conversion of the dimensionless units to a real dimensional system was confirmed by jump rates of solvent particles. Speed distributions of solvent particles obtained from the simulations agreed very well with the Maxwell-Boltzmann distributions. Solvent viscosities obtained from the simulations and from the conversion of units are exactly the same which confirmed the correct conversion of the units once again. The calculation of the friction coefficient of a massive Brownian particle in a mesoscopic solvent as a function of Brownian particle diameter was examined as an example.

• Bulletin of the Korean Chemical Society
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• v.21 no.9
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• pp.875-881
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• 2000

We study the rheological properties of concentrated polymer solution and the melt under simple shear and elon-gational flow using Brownian dynamicssimulation. In order to describe the anisotropic molecular motion, we modifiedthe Giesekus' mobility tensor by incorporating the finitely extensible non-linear elastic (FENE) spring force into dumbbell model. To elucidate the nature of this model, our simulation results are compared with the data of FENE-P ("P"standsfor the Perterin) dumbbell model and experiments. While in steady state both original FENE and FENE-P models exhibit a similar viscosity response,the growthof viscosity becomes dissimilar as the anisotropy decreases and the flowrate increases. The steady state viscosity obtained from the simulation well describes the experiments including the shear-thinning behavior in shear flow and viscosity-thinning behavior in elongational flow. But the growth of viscosity oforiginal FENE dumbbell model cannot describe the experimental results in both flow fields.

• 한국정보디스플레이학회:학술대회논문집
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• 2009.10a
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• pp.607-609
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• 2009

We present a Brownian molecular dynamics computer simulation method for calculating the rotational viscosity of the liquid crystal mixture comprising pentylcyanobiphenol (5CB) and decylcyanobiphenol (10CB). Mean director of the ensemble has been used as a nematic director. Results show a good agreement with experimental ones [Sudeshna DasGupta et al., Physics Letters A 306(2003)235-242].

• Korea-Australia Rheology Journal
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• v.21 no.4
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• pp.245-268
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• 2009

Recent developments in dilute polymer solution rheology are reviewed, and placed within the context of the general goals of predicting the complex flow of complex fluids. In particular, the interplay between the use of polymer kinetic theory and continuum mechanics to advance the microscopic and the macroscopic description, respectively, of dilute polymer solution rheology is delineated. The insight that can be gained into the origins of the high Weissenberg number problem through an analysis of the configurational changes undergone by a single molecule at various locations in the flow domain is discussed in the context of flow around a cylinder confined between flat plates. The significant role played by hydrodynamic interactions as the source of much of the richness of the observed rheological behaviour of dilute polymer solutions is highlighted, and the methods by which this phenomenon can be incorporated into a macroscopic description through the use of closure approximations and multi scale simulations is discussed.

• Bulletin of the Korean Chemical Society
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• v.19 no.10
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• pp.1068-1072
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• 1998

We present results of molecular dynamic (MD) simulations for the segmental motion of liquid n-butane as the base case for a consistent study for conformational transition from one rotational isomeric state to another in long chains of liquid n-alkanes. The behavior of the hazard plots for n-butane obtained from our MD simulations are compared with that for n-butane of Brownian dynamics study. The MD results for the conformational transition of n-butane by a Poisson process form the total first passage times are different from those from the separate t-g and g-t first passage times. This poor agreement is probably due to the failure of the detailed balance between the fractions of trans and gauche. The enhancement of the transitions t-g and g-t at short time regions are also discussed.