• Journal of the Korean Ceramic Society
• /
• v.53 no.3
• /
• pp.273-281
• /
• 2016

This review examines computational simulations of thermoelectric properties, such as electrical conductivity, Seebeck coefficient, and thermal conductivity. With increasing computing power and the development of several efficient simulation codes for electronic structure and transport properties calculations, we can evaluate all the thermoelectric properties within the first-principles calculations with the relaxation time approximation. This review presents the basic principles of electrical and thermal transport equations and how they evaluate properties from the first-principles calculations. As a model case, this review presents results on $Bi_2Te_3$ and Si. Even though there is still an unsolved parameter such as the relaxation time, the effectiveness of the computational simulations on the transport properties will provide much help to experimental scientist researching novel thermoelectric materials.

• Bulletin of the Korean Chemical Society
• /
• v.24 no.6
• /
• pp.785-791
• /
• 2003

We have studied the folding mechanism of β-hairpins from proteins of 1GB1, 3AIT and 1A2P by unfolding simulations at high temperatures. The analysis of trajectories obtained from molecular dynamics simulations in explicit aqueous solution suggests that the three β-hairpin structures follow different mechanism of folding. The results of unfolding simulations showed that the positions of the hydrophobic core residues influence the folding dynamics. We discussed the characteristics of different mechanisms of β-hairpin folding based on the hydrogen-bond-centric and the hydrophobic-centric models.

• 한국방재학회:학술대회논문집
• /
• 2007.02a
• /
• pp.579-582
• /
• 2007

In this paper, the inundation simulations were carried out by using GIS tools for the analysis of detention efficiency based on the results of runoff analysis according to location and scale of regional detention facilities. The inundation maps could be drawn by the inundation simulations, and the locations and magnitude of inundation areas could be estimated through the inundation maps. The inundation simulations with GIS tools are approved to be the one of the useful method in designing optimized location and scale of regional detention facilities.

• Transactions of Materials Processing
• /
• v.21 no.3
• /
• pp.151-159
• /
• 2012

Finite element simulations were conducted to investigate the influence of grain growth in the superplastic blow forming process. A microstructure-based constitutive model considering grain growth effects is proposed and used in the simulations. Also, a grain growth rate equation accounting for both static and dynamic grain growth is implemented. The simulations were made using a 2D plane-strain model for constrained blow forming and an axisymmetric model for free bulging. These two models showed different features during the forming stages. However, the forming pressure-time curve and the thickness distribution obtained by both simulations explained well the deformation hardening induced by the grain growth during superplastic forming. This study shows that grain growth is an important factor in determining the material behavior during superplastic deformation.

• Journal of Astronomy and Space Sciences
• /
• v.5 no.1
• /
• pp.1-8
• /
• 1988

Electron beam propagation in a fully ionized plasma has been studied using a one-dimensional particle simulation model. We compare the results of electrostatic simulations to those of electromagnetic simulations. The electrostatic results show the essential features of beam-plasma interactions. It is found that the return currents are enhanced by the beam-plasma instability which accelerates ambinet plasmas. The results also show the heating of ambient plasmas and the trapping of plasmas due to the locally generated electric field. The electromagnetic simulations show much the same results as the electrostatic simulations do. The level of the radiation generated by the same non-relativistic beam is slightly higher than the noise level. We discuss the results in context in context of the heating of coronal plasma during solar flares.

• Bulletin of the Korean Space Science Society
• /
• 2008.10a
• /
• pp.23.3-23.3
• /
• 2008

In this study, the nature of nonlinear field line resonances (FLR) is studied by adopting full MHD simulations. The MHD code used here is based on the total variation diminishing (TVD) scheme and we have performed numerical simulations of FLR with its three-dimensional code. If the source perturbation is strongly impulsive and thus the timescale of the initial variations is sufficiently smaller than the convection timescale, FLRs are easily confirmed in these simulations. When the disturbance is sufficiently small, it is shown that linear properties of MHD wave coupling are well reproduced. In order to examine nonlinear nature of FLR, wave spectra, Poynting flux and energy distribution are studied at resonances as the magnitude of initial disturbance gradually increases.

• Interaction and multiscale mechanics
• /
• v.4 no.2
• /
• pp.107-122
• /
• 2011

Mechanical behavior in nano-sized structures differs from those in macro sized structures due to surface effect. As the ratio of surface to volume increases, surface effect is not negligible and causes size-dependent mechanical behavior. In order to identify this size effect, atomistic simulations are required; however, it has many limitations because too much computational resource and time are needed. To overcome the restrictions of the atomistic simulations and graft the well-established continuum theories, the continuum model considering surface effect, which is based on the bridging technique between atomistic and continuum simulations, is introduced. Because it reflects the size effect, it is possible to carry out a variety of analysis which is intractable in the atomistic simulations. As a part of the application examples, the homogenization method is applied to micro/nano thin films with porosity and the homogenized elastic coefficients of the nano scale thickness porous films are computed in this paper.

• Journal of The Korean Society of Agricultural Engineers
• /
• v.50 no.2
• /
• pp.45-52
• /
• 2008

Contaminant transport has been widely studied in rigid porous media, but there are some cases where a large volumetric stain occurs such as dewatering of dredged contaminated sediment, landfill liner, and in-situ capping. This paper presents a numerical investigation of contaminant transport coupled with large strain consolidation. Consolidation test was performed with contaminated sediments collected in Gary, Indiana, U.S. to obtain constitutive relationships, which are required for numerical simulations. Numerical results using CST2 show an excellent agreement with measured settlement and excess pore pressure. CST2 is then used to simulate contaminant transport during and after in-situ capping. Numerical simulations provide that transient advective flows caused by consolidation significantly increase the contaminant transport rate. In addition, the numerical simulations revealed that active capping with Reactive Core Mat (RCM) significantly decelerates consolidation-induced contaminant transport.

• Journal of the Korean Institute of Telematics and Electronics D
• /
• v.34D no.10
• /
• pp.60-67
• /
• 1997

This paper presents a 3-D finite difference time domain (FDTD) method used for indoor propagation simulations where the electromagnetic wav eis uniformly excited on th eone of the wall in a building and affected by an indoor obstacles. In cases of simulation and measurement, the frequency of 851 MHz is used. The conductivities of walls, floor, ceiling and indoor obstacles are measured and used for simulations. These simulations are carried out using different boundary condition such as mur's absorbing boundary condition (ABC) and perfectly matched layer (PML) technique. The PML technique is found to be well-suited to this analysis because of it's smaller computational domain than mur's ABC. The measured signal strengths are compared to simulated values with good agreement.

• Journal of The Korean Astronomical Society
• /
• v.48 no.1
• /
• pp.67-73
• /
• 2015

We present a novel method to implement time-delayed propagation of radiation fields in cosmological radiative transfer simulations. Time-delayed propagation of radiation fields requires construction of retarded-time fields by tracking the location and lifetime of radiation sources along the corresponding light-cones. Cosmological radiative transfer simulations have, until now, ignored this "light-cone effect" or implemented ray-tracing methods that are computationally demanding. We show that radiative transfer calculation of the time-delayed fields can be easily achieved in numerical simulations when periodic boundary conditions are used, by calculating the time-discretized retarded-time Green's function using the Fast Fourier Transform (FFT) method and convolving it with the source distribution. We also present a direct application of this method to the long-range radiation field of Lyman-Werner band photons, which is important in the high-redshift astrophysics with first stars.