• Korean Chemical Engineering Research
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• v.51 no.1
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• pp.10-24
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• 2013

The state-of-arts of multiscale simulation (MSS) in science and engineering is briefly presented and MSS for process development (PD-MSS) is proposed to effectively apply the MSS to the process development. The four-level PD-MSS is composed of PLS (process-level simulation), FLS (fluid-level simulation), mFLS (microfluid-level simulation) and MLS (molecular-level simulation). Characteristics and methods of each level, as well as connectivity between the four levels are described. For example in PD-MSS, absorption column, fluidized-bed reactor, and adsorption process are introduced. For successful MSS, it is necessary to understand the multiscale nature in chemical engineering problems, to develop models representing physical phenomena at each scale and between scales, to develop softwares implementing mathematical models on computer, and to have strong computing facilities. MSS should be performed within acceptable accuracy of simulation results, available computation capacity, and reasonable efficiency of calculation. Macroscopic and microscopic scale simulations have been developed relatively well but mesoscale simulation shows a bottleneck in MSS. Therefore, advances on mesoscale models and simulation tools are required to accurately and reliably predict physical phenomena. PD-MSS will find its way into a sustainable technology being able to shorten the duration and to reduce the cost for process development.

• 한국전산유체공학회:학술대회논문집
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• 2009.11a
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• pp.97-102
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• 2009

Translocation of biopolymers such as DNA and RNA through a nano-pore is an important process in biotechnology applications. The translocation process of a biopolymer through an artificial nano-pore in the presence of a fluid solvent is simulated. The polymer motion is simulated by Langevin molecular dynamics (MD) techniques while the solvent dynamics are taken into account by lattice-Boltzmann method (LBM). The hydrodynamic interactions are considered explicitly by coupling the polymer and solvent through the frictional and the random forces. From simulation results we found that the hydrodynamic interactions between polymer and solvent speed-up the translocation process. The translocation time ${\tao}_T$ scales with the chain length N as ${{\tau}_T}^{\propto}N^{\alpha}$. The value of scaling exponents($\alpha$) obtained from our simulations are $1.29{\pm}0.03$ and $1.41{\pm}0.03$, with and without hydrodynamic interactions, respectively. Our simulation results are in good agreement with the experimentally observed value of $\alpha$, which is equal to $1.27{\pm}0.03$, particularly when hydrodynamic interaction effects are taken into account.

• Proceedings of the Materials Research Society of Korea Conference
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• 2003.11a
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• pp.39-39
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• 2003

Molecular dynamics (MD) simulation was performed to study the stress induced grain boundary migration caused by the interaction of dislocations with a gain boundary. The simulation was carried out in a Ni block (295020 atoms) with a ∑ = 5 (210) grain boundary and an embedded atom potential for Ni was used for the MD calculation. Stress was provided by indenting a diamond indenter and the interaction between Ni surface and diamond indenter was assumed to have a fully repulsive force to emulate a faction free surface. Results showed that the indentation nucleated perfect dislocations and the dislocations produced stacking faults in the form of a parallelepiped tube. The parallelepiped tube consisted of two pairs of parallel dislocations with Shockley partials and was produced successively during the penetration of the indenter. The dislocations propagated along the parallelepiped slip planes and fully merged onto the ∑ = 5 (210) grain boundary without emitting a dislocation on the other grain. The interaction of the dislocations with the grain boundary induced the migration of the grain boundary plane in the direction normal to the boundary plane and the migration continued as long as the dislocations merged onto the grain boundary plane. The detailed mechanism of the conservative motion of atoms at the gram boundary was associated with the geometric feature of the ∑ = 5 (210) grain boundary.

• Journal of the Korean Magnetic Resonance Society
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• v.18 no.2
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• pp.58-62
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• 2014

Human transmembrane proteins (hTMPs) are closely related to transport, channel formation, signaling, cell to cell interaction, so they are the crucial target of modern medicinal drugs. In order to study the structure and function of these hTMPs, it is important to prepare reasonable amounts of proteins. However, their preparation is seriously difficult and time-consuming due to insufficient yields and low solubility of hTMPs. We tried to produce large amounts of Syndecan-4 transmembrane domain (Syd4-TM) that is related to the healing wounds and tumor for a long time. In this study, we performed the structure determination of Syd4-TM combining the Polarity Index at Slanted Angle (PISA) wheel pattern analysis based on $^{15}N-^1H$ 2D SAMPI-4 solid-state NMR of expressed Syd4-TM and Molecular Dynamics (MD) simulation using Discovery Studio 3.1.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.27 no.9
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• pp.1282-1289
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• 2003

Transport of a scalar quantity, such as chemical concentration or temperature, is important in many engineering applications and environmental flows. Here we report on results obtained from the large eddy simulations of flow and concentration fields inside the tank performed using a spectral multi-domain technique. The computations were driven by specifying the impeller-induced flow at the blade tip radius (Yoon et al.). This study focused on the concentration development at different molecular diffusivities in a stirred tank operated under turbulent conditions. The main objective of the work presented here is to study the large-scale mixing structure at different molecular diffusivities in a stirred tank by using the large eddy simulation. The time sequence of concentration and flow fields shows the flow dependency of the concentration development. The presence of spatial inhomogenieties is detailed by observing the time variation oflocal concentration at different positions.

• Bulletin of the Korean Chemical Society
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• v.19 no.4
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• pp.422-428
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• 1998

In the present paper, we report a molecular dynamics (MD) simulation of non-rigid zeolite-A framework only as the base case for a consistent study of the role of intraframework interaction on several zeolite-A systems using the same technique in our previous studies of rigid zeolite-A frameworks. Usual bond stretching, bond angle bending, torsional rotational, and non-bonded Lennard-Jones and electrostatic interactions are considered as intraframework interaction potentials. The comparison of experimental and calculated structural parameters confirms the validity of our MD simulation for zeolite-A framework. The radial distribution functions of non-rigid zeolite-A framework atoms characterize the vibrational motion of the framework atoms. Mean square displacements are all periodic with a short period of 0.08 ps and a slow change in the amplitude of the vibration with a long period of 0.53 ps. The displacement auto-correlation (DAC) and neighbor-correlation (DNC) functions describe the up-and-down motion of the framework atoms from the center of α-cage and the back-and-forth motion on each ring window from the center of each window. The DAC and DNC functions of the framework atoms from the center of α-cage at the 8-ring windows have the same period of the up-and-down motion, but those functions from the center of 8-ring window at the 8-ring windows are of different periods of the back-and-forth motion.

• International Journal of Automotive Technology
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• v.5 no.3
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• pp.215-219
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• 2004

A vehicle structure needs to be more precisely analyzed because of complexities and varieties. Structural fatigue which is generated by fluctuations of stresses during the service life of a mechanical system is the primary concern in the structural design for safety. A fatigue life is difficult to obtain in structural components during the service life of mechanical systems since the fluctuating stress contributes to fatigue. This study introduces new procedures to measure the lethargy coefficient and to predict the fatigue life of a mechanical structure by using molecular dynamic simulation. A lethargy coefficient is the total defect-estimating coefficient, which was obtained by using the results of a simple tensile test in this study. With this lethargy coefficient, fatigue life was estimated. The proposed method will be useful in predicting the fatigue life of a structurally-modified vehicle design. The effectiveness of the proposed method using lethargy coefficient measurement to predict the fatigue life of a structure was examined by applying this method to predict the fatigue life of SS41 steel, used extensively as material of vehicle structures. Two types of specimen such as pre-cracked plate and simple plate is discussed. equation of fatigue life using the lethargy coefficient and failure time, both obtained from a simple tensile test, will be useful in engineering. This measurement and prediction technology will be extended for use in analysis of any geometric shapes of modified automotive structures.

• Composites Research
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• v.28 no.5
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• pp.260-264
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• 2015

In this paper, molecular dynamics (MD) simulation was carried to predict thermo-mechanical behaviors for carbon nanotube (CNT) reinforced epoxy composites and to analyze the trends. Total of six models having the volume fractions of CNT from 0 to 25% in epoxy were constructed. To predict thermal behaviors, temperature was increased constantly from 300 to 600 K, and the glass transition temperature ($T_g$) and coefficient of thermal expansion (CTE) analyzed using the relationship between temperature and specific volume. The elastic moduli that represented to the mechanical behaviors were also predicted by constant strain. Additionally, the effects of functionalization of CNT on mechanical behaviors of composite were analyzed. Models were constructed to represent CNTs functionalized by nitrogen doping and COOH groops, and interfacial behaviors and elastic moduli were analyzed. Results showed that the agglomerations of CNTs in epoxy cause by perturbations of thermo-mechanical behaviors, and the functionalization of CNTs improved the interfacial response as well as mechanical properties.

• Bulletin of the Korean Chemical Society
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• v.23 no.3
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• pp.447-453
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• 2002

In this paper we have presented the results of thermodynamic, structural, and dynamic properties of model systems for liquid benzene, toluene and p-xylene in an isobaric-isothermal (NpT) ensemble at 283.15, 303.15, 323.15, and 343.15 K using molecular dynamics (MD) simulation. This work is initiated to compensate for our previous canonical (NVT) ensemble MD simulations [Bull. Kor. Chem. Soc. 2001, 23, 441] for the same systems in which the calculated pressures were too low. The calculated pressures in the NpT ensemble MD simulations are close to 1 atm and the volume of each system increases with increasing temperature. The first and second peaks in the center of mass g(r) diminish gradually and the minima increase as usual for the three liquids as the temperature increases. The three peaks of the site-site gC-C(r) at 283.15 K support the perpendicular structure of nearest neighbors in liquid benzene. Two self-diffusion coefficients of liquid benzene via the Einstein equation and via the Green-Kubo relation are in excellent agreement with the experimental measures. The self-diffusion coefficients of liquid toluene and p-xylene are in accord with the trend that the self-diffusion coefficient decreases with increasing number of methyl group. The friction constants calculated from the force auto-correlation (FAC) function with the assumption that the fast random force correlation ends at time which the FAC has the first negative value give a correct qualitative trends: decrease with increase of temperature and increase with the number of methyl group. The friction constants calculated from the FAC's are always less than those obtained from the friction-diffusion relation which reflects that the random FAC decays slower than the total FAC as described by Kubo [Rep. Prog. Phys. 1966, 29, 255].

• Polymer(Korea)
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• v.27 no.1
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• pp.26-32
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• 2003

Poly(vinyl pivalate)(PVPi) telomer containing bifunctional end groups was synthesized through radical telomerization of vinyl pivalate. The number-average molecular weight ($\bar{M}$n) of the synthesized telomers was investigated by GPC, $^1$H-NMR, and viscometric methods. PVPi telomers having a number-average molecular weight ($\bar{M}$n) of 2400~1300 g/mol were obtained. In order to control the molecular weight of telomers, chain transfer constants ($C_s$) of telogen ($CCl_4$) were determined by using the Mayo equation and simulation, which were 1.15, 1.16, and 1.18 at 40, 50, and 6$0^{\circ}C$, respectively. $\bar{M}$n of the synthesized telomers at 6$0^{\circ}C$ were between 5100 and 5400 g/mol at conversion of increasing from 18 to 72%. Those are corresponding to simulation results.