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심훈구,이창준,김운전,배형석,Sim, Hun Gu,Lee, Chang Jun,Kim, Un Jeon,Bae, Hyeong Seok Korean Chemical Society 2000 Bulletin of the Korean Chemical Society Vol.21 No.9
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.
이창준,심훈구,김운춘,이송희,박형숙,Lee, Chang Jun,Sim, Hun Gu,Kim, Un Chun,Lee, Song Hui,Park, Hyeong Suk Korean Chemical Society 2000 Bulletin of the Korean Chemical Society Vol.21 No.3
Molecular dynamics simulation studies for thermotropic liquid crystalline systems conposed of rodlike molecules with 6 Lennard-Jones interaction sites wre performed in NPT ensemble. Within the range of temperature studied, the system exhibited isotropic and smectic phase. For the characterization of the smectic phase, we examined the structure of the liquid crystalline phase via the radial distribution function, its longitudinal and transverse components to the director, and other orientational correlation function, its longitudinal and transverse components to the director, and other orientational correlation functions. In the smectic A phase, our results showed a large anisotropy in translational motion (i.e.,$D_⊥ >> D_∥$), and the decay of the collective orientational correlation function of rank two became slower than that of the single particle orientational correlation function of rank one. Comments on the spontaneous growth of orientational order directly from the isotropic phase are given.
이창준,심훈구,김운천,이송희,박형숙,Lee, Chang Jun,Sim, Hun Gu,Kim, Un Cheon,Lee, Song Hui,Park, Hyeong Suk Korean Chemical Society 2000 Bulletin of the Korean Chemical Society Vol.21 No.4
We present the results of computer simulation for the steady shear flows of rodlike molecules using nonequi-librium molecular dynamics simulation (NEMD) method. The model particle is a rigid rod composed of lin-early connected 6-sites and the Lennard-Jones 12-6 potential governs interactions between sites in different molecules. The system of rodlike molecules exhibits the change of orientational structure, that is, isotropic-nematic transition at high shear rates. We elucidate the nature of the ordered system developed from an isotro-pic phase by steady shear through an analysis of various quantities: orientational order parameters, orientational pair correlation functions, orientational distribution function, and snapshots of configurations. The effects of temperature and density on the shear rate dependence of orientational structure are described.
Interdiffusion at Interfaces of polymers with Similar Physical Properties
김운천,이창준,심훈구,박형숙,Kim, Un Cheon,Lee, Chang Jun,Sim, Hun Gu,Park, Hyeong Suk Korean Chemical Society 2000 Bulletin of the Korean Chemical Society Vol.21 No.6
Interdiffusion process at interfaces of chemically identical polymers (e.g., deuterated-nondeuterated pairs) with different molecular weights or polymers with similar physical properties, is studied here by varying the diffusion time. Considering the vacancy flux ($J_v$) and adopting the Cahn-Hilliard interracial energy in describing this system, we can see that the variation of the interfacial composition profile with time is asymetric and the interface moves towards the polymer with the lower molecular weight as interdiffusion progresses. Furthermore, interface shift $\Delta\chi$, which characterizes the interdiffusion between polymers, agrees well with the behaviors of the existing experimental data. We can also obtain the interface shift factor C, which can be converted into values of $D_s$ (self-diffusion coefficient of the smaller molecules), from the slopes of the linear fits to the data of the interface shift.