• Bulletin of the Korean Chemical Society
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• v.30 no.11
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• pp.2595-2602
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• 2009

Hexamer cluster of N,N-dimethylformamide(DMF) based on the crystal structure was investigated for the equilibrium structure, the stabilization energies, and the vibrational properties in the density functional force field. The geometry (point group $C_i$) of fully optimized hexamer clustered DMF shows quite close similarity to the crystal structure weakly intermolecular hydrogen bonded each other. Stretching force constants for intermolecular hydrogen bonded methyl and formyl hydrogen atoms with nearby oxygen atom, methyl C–H${\cdots}$O and formyl C–H${\cdots}$O, were obtained in 0.055 $\sim$ 0.11 and $\sim$ 0.081 mdyn/$\AA$, respectively. In-plane bending force constants for hydrogen bonded methyl hydrogen atoms were in 0.25 $\sim$ 0.33, and for formyl hydrogen $\sim$ 0.55 mdynÅ. Torsion force constants through hydrogen bonding for methyl hydrogen atoms were in 0.038 $\sim$ 0.089, and for formyl hydrogen atom $\sim$ 0.095 mdynÅ. Calculated Raman and infrared spectral features of single and hexamer cluster represent well the experimental spectra of DMF obtained in the liquid state. Noncoincidence between IR and Raman frequency positions of stretching C=O, formyl C–H and other several modes was interpreted in terms of the intermolecular vibrational coupling in the condensed phase.

• International Journal of Fluid Machinery and Systems
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• v.3 no.4
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• pp.342-351
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• 2010

During the operation of a hydro turbine the fluid mechanical pressure loading on the turbine blades provides the driving torque on the turbine shaft. This fluid loading results in a structural load on the component which in turn causes the turbine blade to deflect. Classically, these mechanical stresses and deflections are calculated by means of finite element analysis (FEA) which applies the pressure distribution on the blade surface calculated by computational fluid dynamics (CFD) as a major boundary condition. Such an approach can be seen as a one-way coupled simulation of the fluid structure interaction (FSI) problem. In this analysis the reverse influence of the deformation on the fluid is generally neglected. Especially in axial machines the blade deformation can result in a significant impact on the turbine performance. The present paper analyzes this influence by means of fully two-way coupled FSI simulations of a propeller turbine utilizing two different approaches. The configuration has been simulated by coupling the two commercial solvers ANSYS CFX for the fluid mechanical simulation with ANSYS Classic for the structure mechanical simulation. A detailed comparison of the results for various blade stiffness by means of changing Young's Modulus are presented. The influence of the blade deformation on the runner discharge and performance will be discussed and shows for the configuration investigated no significant influence under normal structural conditions. This study also highlights that a two-way coupled fluid structure interaction simulation of a real engineering configuration is still a challenging task for today's commercially available simulation tools.

• Ocean Systems Engineering
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• v.8 no.4
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• pp.381-407
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• 2018

This paper presents a hybrid numerical approach, which combines a two-phase Navier-Stokes model (NS) and the fully nonlinear potential theory (FNPT), for modelling wave-structure interaction. The former governs the computational domain near the structure, where the viscous and turbulent effects are significant, and is solved by OpenFOAM/InterDyMFoam which utilising the finite volume method (FVM) with a Volume of Fluid (VOF) for the phase identification. The latter covers the rest of the domain, where the fluid may be considered as incompressible, inviscid and irrotational, and solved by using the Quasi Arbitrary Lagrangian-Eulerian finite element method (QALE-FEM). These two models are weakly coupled using a zonal (spatially hierarchical) approach. Considering the inconsistence of the solutions at the boundaries between two different sub-domains governed by two fundamentally different models, a relaxation (transitional) zone is introduced, where the velocity, pressure and surface elevations are taken as the weighted summation of the solutions by two models. In order to tackle the challenges associated and maximise the computational efficiency, further developments of the QALE-FEM have been made. These include the derivation of an arbitrary Lagrangian-Eulerian FNPT and application of a robust gradient calculation scheme for estimating the velocity. The present hybrid model is applied to the numerical simulation of a fixed horizontal cylinder subjected to a unidirectional wave with or without following current. The convergence property, the optimisation of the relaxation zone, the accuracy and the computational efficiency are discussed. Although the idea of the weakly coupling using the zonal approach is not new, the present hybrid model is the first one to couple the QALE-FEM with OpenFOAM solver and/or to be applied to numerical simulate the wave-structure interaction with presence of current.

• Tunnel and Underground Space
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• v.32 no.2
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• pp.144-159
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• 2022

The present study developed a sequential approach-based numerical simulator for modeling coupled thermal-hydrological-mechanical (THM) processes in the ground and investigated the computational performance of the coupling analysis algorithm. The present sequential approach linked the two different solvers: an open-source numerical code, OpenGeoSys for solving the thermal and hydrological processes in porous media and a commercial code, FLAC3D for solving the geomechanical response of the ground. A benchmark test of the developed simulator was carried out using a THM problem where an analytical solution is given. The benchmark problem involves the coupled behavior (variations in temperature, pore pressure, stress, and deformation with time) of a fully saturated porous medium which is subject to a point heat source. The results of the analytical solution and numerical simulation were compared and the validity of the numerical simulator was investigated.

• Geomechanics and Engineering
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• v.33 no.3
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• pp.301-315
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• 2023

Adopting cohesive soil as geocell-pocket infill materials is not fully accepted by researchers in the field of road engineering. The cohesion that may inhibit the lateral limitation of geocells is a common vital idea that exists within every researcher. However, the influence of infill materials' cohesion on geocell-reinforced performance is still not thoroughly determined. The mechanism behind this still needs to be studied in depth. This study initially discussed the relationship between subgrade bearing capacity, geocells' contribution to reinforced performance, and infill materials' cohesion (IMC). A law was proposed that adopting the soil with high cohesion as infill materials benefited the subgrade bearing capacity, but this was attributed to the superior mechanical properties of infill materials rather than geocells' contribution. Moreover, the vertical and lateral deformation of subgrade, coupling shear stress and confining stress of geocells, and deformation of geocells were deeply studied to analyze the mechanism that high cohesion can inhibit the geocells' contribution. The results indicate that the infill materials with high cohesion result in the total displacement of the subgrade toward to deeper depth, not the lateral direction. These responses decrease the vertical coupling shear stress, confining stress, and normal displacement of geocell walls, which weaken the lateral limitation of geocells.

• Tunnel and Underground Space
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• v.34 no.2
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• pp.127-142
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• 2024

The robustness of a numerical method means that its computational performance is maintained under various modeling conditions. New numerical methods or codes need to be assessed for robustness through benchmark testing. The TOUGH-FLAC modeling approach has been applied to various fields such as subsurface carbon dioxide storage, geological disposal of spent nuclear fuel, and geothermal development both domestically and internationally, and the modeling validity has been examined by comparing the results with experimental measurements and other numerical codes. In the present study, a benchmark test of the TOUGH-FLAC approach was performed based on a coupled thermal-hydro-mechanical behavior problem with an analytical solution. The analytical solution is related to the temperature, pore water pressure, and mechanical behavior of a fully saturated porous medium that is subjected to a point heat source. The robustness of the TOUGH-FLAC approach was evaluated by comparing the analytical solution with the results of numerical simulation. Additionally, the effects of thermal-hydro-mechanical coupling terms, fluid phase change, and timestep on the computation of coupled behavior were investigated.

• Journal of the Society of Naval Architects of Korea
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• v.49 no.4
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• pp.312-326
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• 2012

This paper considers a fully coupled 3D BEM-FEM analysis for the ship structural hydroelasticity problem in waves. Fluid flows and structural responses are analyzed by using a 3D Rankine panel method and a 3D finite element method, respectively. The two methods are fully coupled in the time domain using a fixed-point iteration scheme, and a relaxation scheme is applied for improve convergence. In order to validate the developed method, numerical tests are carried out for a barge model. The computed natural frequency, motion responses, and time histories of stress are compared with the results of the beam-based hydroelasticity program, WISH-FLEX, which was thoroughly validated in previous studies. This study extends to a real-ship application, particularly the springing analysis for a 6500 TEU containership. Based on this study, it is found that the present method provides reliable solutions to the ship hydroelasticity problems.

• Journal of Advanced Marine Engineering and Technology
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• v.37 no.1
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• pp.99-104
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• 2013

In this paper, we developed a fully integrated downconverter MMIC (monolithic microwave integrated circuit) including Lange coupler and output active balun for millimeter wave applications. Concretely, ${\lambda}$/4 transmission line was added to Lange coupler for size reduction of RF/LO input, and mixed RF/LO signals were applied to gate of the FET of mixer. Active balun was used at output port for a coupling of out-of-phase IF output signals. According to measured results, the proposed downconverter MMIC showed good RF performances. For example, the downconverter MMIC showed an LO leakage power of -25 dBc at IF output port, and a RF-LO isolation of 18 dB. Therefore, off-chip components such as LO rejection filters were not required for a normal operation of the proposed downconverter MMIC. The proposed downconverter MMIC showed a conversion gain of 10.3 dB at RF frequency of 63 GHz. The size of the downconverter MMIC including all active and passive components was $2.2{\times}1.4mm^2$.

• Journal of the Korean Geotechnical Society
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• v.27 no.3
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• pp.75-83
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• 2011

Emerging issues related with fully coupled Thermo-Hydro-Mechanical (THM) behavior of unsaturated soil demand the development of a numerical tool in diverse geo-mechanical and geo-environmental areas. This paper presents general governing equations for coupled THM processes in unsaturated porous media. Coupled partial differential equations are derived from three mass balances equations (solid, water, and air), energy balance equation, and force equilibrium equation. With Galerkin formulation and time integration of these governing equations, finite element code is developed to find nonlinear solution of four main variables (displacement-u, gas pressure-$P_g$), liquid pressure-$P_1$), and temperature-T) using Newton's iterative scheme. Three cases of numerical simulations are conducted and discussed: one-dimensional drainage experiments (u-$P_g-P_1$), thermal consolidation (u-$P_1$-T), and effect of pile on surrounding soil due to surface temperature variation (u-$P_1$-T).

• Korean Journal of Materials Research
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• v.29 no.7
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• pp.451-455
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• 2019

The electromagnetic and thermal properties of a heavy fermion $CeNi_2Ge_2$ are investigated using first-principle methods with local density approximation (LDA) and fully relativistic approaches. The Ce f-bands are located near the Fermi energy $E_F$ and hybridized with the Ni-3d states. This hybridization plays important roles in the characteristics of this material. The fully relativistic approach shows that the 4f states split into $4f_{7/2}$ and $4f_{5/2}$ states due to spin-orbit coupling effects. It can be found that within the LDA calculation, the density of states near the Fermi level are mainly of Ce-derived 4f states. The Ni-derived 3d states have high peaks around -1.7eV and spreaded over wide range around the Fermi level. The calculated magnetic of $CeNi_2Ge_2$ with LDA method does not match with that of experimental result because of strong correlation interaction between electrons in f orbitals. The calculations show that the specific heat coefficient underestimates the experimental value by a factor of 19.1. The discrepancy between the band calculation and experiment for specific heat coefficient is attributed to the formation of a quasiparticle. Because of the volume contraction, the exchange interaction between the f states and the conduction electrons is large in $CeNi_2Ge_2$, which increases the quasiparticle mass. This will result in the enhancement of the specific hear coefficient.