• Bulletin of the Korean Chemical Society
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• v.24 no.6
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• pp.797-801
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• 2003

One of the largest challenges for quantum chemistry today is to obtain accurate results for large complex molecular systems, and a variety of approaches have been proposed recently toward this goal. We have developed the ONIOM method, an onion skin-like multi-level method, combining different levels of quantum chemical methods as well as molecular mechanics method. We have been applying the method to many different large systems, including thermochemistry, homogeneous catalysis, stereoselectivity in organic synthesis, solution chemistry, fullerenes and nanochemistry, and biomolecular systems. The method has recently been combined with the polarizable continuum model (ONIOM-PCM), and was also extended for molecular dynamics simulation of solution (ONIOM-XS). In the present article the recent progress in various applications of ONIOM and other electronic structure methods to problems of homogeneous catalyses and nanochemistry is reviewed. Topics include 1. bond energies in large molecular systems, 2. organometallic reactions and homogeneous catalysis, 3. structure, reactivity and bond energies of large organic molecules including fullerenes and nanotubes, and 4. biomolecular structure and enzymatic reaction mechanisms.

• Transactions of the Korean Society of Mechanical Engineers A
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• v.24 no.2 s.173
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• pp.489-495
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• 2000

Stress and strain in continuum mechanics have a mathematical form of the second order tensor. it is well-known that the usefulness of tensor components could be explained in a relation with coordin ates system transformation and Mohr's circle could be easily used to make a coordinate system transformation of tensors. However, Mohr's circle is applied mainly to plane problems and its use to three dimensional cases is limitedly employed. In this paper, we propose a matrix and dyadic representation of stress and strain tensors which could equivalently replace the graphical representation of second order tensors. The use of the proposed representation might provide a valuable means for the educational respects as well as research view point.

• Proceedings of the Korean Society of Machine Tool Engineers Conference
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• 1997.10a
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• pp.132-139
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• 1997

The strengthening mechanism of short fiber or whisker reinforced metal matrix composites has been studied by a continuum mechanics treatment utilizing finite element analysis (FEM). To assess the tensile and compressive constitutive responses, a constraint-unconstraint comparative study based on stree-strain hysteresis loop has been performed. For analysis procedures, the aligned axisymmetric single fiber model and the stress grouping technique have been implemented to evaluate the domain-based field quantities. Results indicated that the development of significant triaxial stresses within the matrix both for the tensile and compressive loading, due to the constraint imposed by reinforcements, provides and important contribution to strengthening. It was also found that fiber stresses are not only sensitive to the fiber/fiber interaction effects but also substantially contribute to the composite strengthening both for the tensile and compressive loading.

• KSII Transactions on Internet and Information Systems (TIIS)
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• v.7 no.4
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• pp.849-859
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• 2013

This paper proposes a real-time simulation technique for thin rods undergoing large rotational deformation. Rods are thin objects such as ropes and hairs that can be abstracted as one-dimensional structures. Development of a real-time physical model that can produce visually convincing animation of thin rods has been a challenging problem in computer graphics. We adopt continuum mechanics to formulate the governing equation, and develop a modal warping technique for rods to integrate the governing equation in real-time; This is a novel extension of the previous modal warping techniques developed for solids and shells. Experimental results show that the proposed method runs in real-time even for large meshes and it can simulate large bending and/or twisting deformations.

• Transactions of the Korean Society of Automotive Engineers
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• v.20 no.1
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• pp.131-140
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• 2012

In this study, using the governing equation for thermohydrodyamic lubrication involving the homogeneous mixture of incompressible fluid derived by based on the principle of continuum mechanics, it is discussed the effects of water within engine oil on the performance of high speed journal bearing of a turbocharger. The governing equations are the general equations being able to be applied on the mixture of Newtonian fluid and non- Newtonian fluid. Here, the fluid viscosity index, n of power-law non-Newtonian fluid is supposed to be 1 for the application of the journal bearing in a turbocharger lubricated with the mixture of two Newtonian fluid, for example, water within engine oil. The results related with the bearing performance are shown that the bearing friction is to decrease and the side leakage and bearing load increase as increasing the water content in an engine oil.

• Tribology and Lubricants
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• v.15 no.3
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• pp.248-256
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• 1999

Many tribological components in automobile engine undergo high load and sliding speed with thin film thickness. The lubrication characteristics of the components are regarded as ether hydrodynamic lubrication or boundary lubrication, whereas in a working cycle they actually have both characteristics. Many modem engine lubricants have various additives for better performance which make boundary film formation even under hydrodynamic lubrication regime. Conventional Reynolds equation with the viewpoints of continuum mechanics concerns only bulk viscosity of lubricant, which means that its simulation does not give insights on boundary lubrication characteristics. However, many additives of modern engine lubricant provide mixed modes of boundary lubrication characteristics and hydrodynamic lubrication. Especially, high molecular weight polymeric viscosity index improvers form boundary film on the solid surface and cause non-Newtonian fluid effect of shear thinning. This study has performed the investigation about journal bearing system with the mixed concepts of boundary lubrication and hydrodynamic lubrication which happen concurrently in many engine components under the condition of viscosity index improver added.

• Tribology and Lubricants
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• v.27 no.4
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• pp.183-192
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• 2011

In this study, using the governing equations for thermohydrodyamic lubrication involving the homogeneous mixture of incompressible fluid derived by based on the principle of continuum mechanics, it is discussed the effects of water dispersed within engine oil on the performance of high speed journal bearing of a turbocharger. The governing equations are the general equations being able to be applied on the mixture of Newtonian fluid and non-Newtonian fluid. Here, the fluid viscosity index, n of power-law non-Newtonian fluid is supposed to be 1 for the application of the journal bearing on a turbocharger lubricated with the mixture of two Newtonian fluids, water dispersed within engine oil. The results related with the bearing performance are showed that the friction force and bearing load capacity decrease as increasing the volume percent of water.

• Proceedings of the Korean Society for Technology of Plasticity Conference
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• 2003.05a
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• pp.443-447
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• 2003

The BEM (Boundary Element Method) is a computational technique for the approximate solution of problems in continuum mechanics. In the BEM both volume and surface integrals transformed into boundary integral equations. So, we applied the ECM (Electrochemical Machining) process to boundary problem, because our focus is only deformed shape. The ECM process is modeled as a two-dimensional problem assuming constant properties of electrolyte, and an incremental formulation is used with automatic mesh regeneration. As a result the final shape is roughly agreed with experimental shape. But, it has an error of exact shape, because a chemically factor is not considered

• Tunnel and Underground Space
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• v.14 no.6 s.53
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• pp.423-428
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• 2004

The stability of tunnels is usually analyzed as plain strain condition and rock bolts are assumed as 2 dimensional equivalent continuum structures. In this study, 2 and 3 dimensional numerical analyses were conducted to verify the validity of 2 dimensional analysis of rock bolts. Since the results of 2 dimensional analysis showed more than $10\%$ differences in poor rocks, it seems that 3 dimensional analysis is required in poor rocks.

• Journal of the Korea Computer Graphics Society
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• v.12 no.1
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• pp.21-25
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• 2006

This paper proposes a real-time simulation technique for thin shells undergoing large deformation. Thin shells are almost two-dimensional structures visually well approximated as surfaces, such as leaves, paper sheets, hats, aluminum cans. Unfortunately accurate simulation of these structures requires one of the most complex formulations in continuum mechanics, shell theory [4]. Moreover, there has not yet been any work reported to produce visually convincing animation of them while achieving real-time performance. Motivated by discrete shells [5] and modal warping [3], we formulate dynamics of thin shells using mass-spring models instead of finite element models, and then apply the modal warping technique to cope with large rotational deformation of thin shells. Experiments show that the proposed technique runs in real-time, and that it can simulate large bending and/or twisting deformations with acceptable realism.