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

• Bulletin of the Korean Chemical Society
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• v.29 no.4
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• pp.741-748
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• 2008

We have studied the folding mechanism of $\beta$ -hairpins in the proteins 1GB1, 3AIT and 1A2P by conducting unfolding simulations at moderately high temperatures. The analysis of trajectories obtained from molecular dynamics simulations in explicit aqueous solution suggests that the positions of the hydrophobic core residues lead to subtle differences in the details of folding dynamics. However, the folding of three different hairpins can be explained by a unified mechanism that is a blend of the hydrogen-bond-centric and the hydrophobiccentric models. The initial stage of $\beta$-hairpin folding involves various partially folded intermediate structures which are stabilized by both the van der Waals interactions of hydrophobic core residues and the electrostatic interactions of non-native hydrogen bonds. The native structure is obtained by forming native contacts in the final tune-up process. Depending on the relative positions of the hydrophobic residues, the actual mechanism of hairpi n folding may or may not exhibit well-defined intermediates.

• Transactions of the Korean Society of Automotive Engineers
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• v.17 no.2
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• pp.187-192
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• 2009

A snap ring is a kind of metal spring with open ends which can be installed into a groove to prevent lateral movement. In this study a nonlinear finite element analysis model is developed to simulate the fastening process of a snap ring connecting the constant velocity joint and the transmission. Insert load, disengage load and breakage are three important issues. They are analyzed using the developed model. The load histories of simulations are similar to those of tests and the differences of maximum load are around 10%. Bending of the entire ring and unfolding of the end section are major contributors of the fastening load. The load variations caused by the angular position of spline tooth are about 50%. Breakage is highly sensitive to the position of a snap ring.

• Nuclear Engineering and Technology
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• v.56 no.4
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• pp.1310-1319
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• 2024

The reactor cavity cooling system (RCCS) is a passive reactor safety system commonly present in the designs of High-Temperature Gas-cooled Reactors (HTGR) that removes heat from the reactor pressure vessel by means of natural convection and radiation. It is one of the factors responsible for ensuring that the reactor does not melt down under any plausible accident scenario. For the simulation of accident scenarios, which are transient phenomena unfolding over a span of up to several days, intermediate fidelity methods and system codes must be employed to limit the models' execution time. These models can quantify radiation heat transfer well, but heat transfer caused by natural convection must be quantified with the use of correlations for the heat transfer coefficient. It is difficult to obtain reliable correlations for HTGR RCCS heat transfer coefficients experimentally due to such a system's size. They could, however, be obtained from high-fidelity steady-state simulations of RCCSs. The Rayleigh number in RCCSs is too high for using a Direct Numerical Simulation (DNS) technique; thus, a Reynolds-Averaged Navier-Stokes (RANS) approach must be employed. There are many RANS models, each performing best under different geometry and fluid flow conditions. To find the most suitable one for simulating an RCCS, the RANS models need to be validated. This work benchmarks various RANS models against three experiments performed on the HTTR RCCS Mockup by the Japanese Atomic Energy Agency (JAEA) in 1993. This facility is a 1/6 scale model of a vessel cooling system (VCS) for the High Temperature Engineering Test Reactor (HTTR), which is operated by JAEA. Multiple RANS models were evaluated on a simplified 2d-axisymmetric geometry. They were found to reproduce the experimental temperature profiles with errors of up to 22% for the lowest temperature benchmark and 15% for the higher temperature benchmarks. The results highlight that the pragmatic turbulence models need to be validated for high Rayleigh natural convection-driven flows and improved accordingly, more publicly available experimental data of RCCS resembling experiments is needed and indicate that a 2d-axisymmetric geometry approximation is likely insufficient to capture all the relevant phenomena in RCCS simulations.