• Interaction and multiscale mechanics
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• v.2 no.1
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• pp.69-89
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• 2009

Reinforced and prestressed concrete (RC and PC) thin walls are crucial to the safety and serviceability of structures subjected to shear. The shear strengths of elements in walls depend strongly on the softening of concrete struts in the principal compression direction due to the principal tension in the perpendicular direction. The past three decades have seen a rapid development of knowledge in shear of reinforced concrete structures. Various rational models have been proposed that are based on the smeared-crack concept and can satisfy Navier's three principles of mechanics of materials (i.e., stress equilibrium, strain compatibility and constitutive laws). The Cyclic Softened Membrane Model (CSMM) is one such rational model developed at the University of Houston, which is being efficiently used to predict the behavior of RC/PC structures critical in shear. CSMM for RC has already been implemented into finite element framework of OpenSees (Fenves 2005) to come up with a finite element program called Simulation of Reinforced Concrete Structures (SRCS) (Zhong 2005, Mo et al. 2008). CSMM for PC is being currently implemented into SRCS to make the program applicable to reinforced as well as prestressed concrete. The generalized program is called Simulation of Concrete Structures (SCS). In this paper, the CSMM for RC/PC in material scale is first introduced. Basically, the constitutive relationships of the materials, including uniaxial constitutive relationship of concrete, uniaxial constitutive relationships of reinforcements embedded in concrete and constitutive relationship of concrete in shear, are determined by testing RC/PC full-scale panels in a Universal Panel Tester available at the University of Houston. The formulation in element scale is then derived, including equilibrium and compatibility equations, relationship between biaxial strains and uniaxial strains, material stiffness matrix and RC plane stress element. Finally the formulated results with RC/PC plane stress elements are implemented in structure scale into a finite element program based on the framework of OpenSees to predict the structural behavior of RC/PC thin-walled structures subjected to earthquake-type loading. The accuracy of the multiscale modeling technique is validated by comparing the simulated responses of RC shear walls subjected to reversed cyclic loading and shake table excitations with test data. The response of a post tensioned precast column under reversed cyclic loads has also been simulated to check the accuracy of SCS which is currently under development. This multiscale modeling technique greatly improves the simulation capability of RC thin-walled structures available to researchers and engineers.

• Interaction and multiscale mechanics
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• v.1 no.4
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• pp.437-448
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• 2008

This paper examined the stability of high-dense dislocation substructures (HDDSs) associated with martensite laths in High Cr steels supposed to be used for FBR, based on a series of dislocation dynamics (DD) simulations. The DD simulations considered interactions of dislocations with impurity atoms and precipitates which substantially stabilize the structure. For simulating the dissociation processes, a point defect model is developed and implemented into a discrete DD code. Wall structure composed of high dense dislocations with and without small precipitates were artificially constructed in a simulation cell, and the stability/instability conditions of the walls were systematically investigated in the light of experimentally observed coarsening behavior of the precipitates, i.e., stress dependency of the coarsening rate and the effect of external stress. The effect of stress-dependent coarsening of the precipitates together with application of external stress on the subsequent behavior of initially stabilized dislocation structures was examined.

• Interaction and multiscale mechanics
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• v.4 no.3
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• pp.219-237
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• 2011

Recent advances in scientific computing enable the full atomistic simulation of DNA molecules. However, there exists length and time scale limitations in molecular dynamics (MD) simulation for large DNA molecules. In this work, a two-level homogenization of DNA molecules is proposed. A wavelet projection method is first introduced to form a coarse-grained DNA molecule represented with superatoms. The coarsened MD model offers a simplified molecular structure for the continuum description of DNA molecules. The coarsened DNA molecular structure is then homogenized into a three-dimensional beam with embedded molecular properties. The methods to determine the elasticity constants in the continuum model are also presented. The proposed continuum model is adopted for the study of mechanical behavior of DNA loop.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.34 no.6
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• pp.569-577
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• 2010

A multiscale particle simulation technique that can be applied to a multiphase fluid system has been developed. In the boundary region where the macroscopic- and microscopic-scale models overlap each other, three distinctive features are introduced in the simulation. First, a wall is set up between the gas and liquid phases to separate them and match the phases respectively to the macroscopic conditions stably. Secondly, the interfacial profile is obtained near the matching region and the wall translates and rotates to accommodate the change in the liquid-vapor interfacial position in the molecular model. The contact angle thus obtained can be sent to the macroscopic model. Finally, a state of mass and temperature in the region is maintained by inserting and deleting the particles. Good matching results are observed in the cases of the complete and partial wetting fluid systems.

• The Korean Journal of Physiology and Pharmacology
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• v.23 no.5
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• pp.295-303
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• 2019

A heart simulator, UT-Heart, is a finite element model of the human heart that can reproduce all the fundamental activities of the working heart, including propagation of excitation, contraction, and relaxation and generation of blood pressure and blood flow, based on the molecular aspects of the cardiac electrophysiology and excitation-contraction coupling. In this paper, we present a brief review of the practical use of UT-Heart. As an example, we focus on its application for predicting the effect of cardiac resynchronization therapy (CRT) and evaluating the proarrhythmic risk of drugs. Patient-specific, multiscale heart simulation successfully predicted the response to CRT by reproducing the complex pathophysiology of the heart. A proarrhythmic risk assessment system combining in vitro channel assays and in silico simulation of cardiac electrophysiology using UT-Heart successfully predicted drug-induced arrhythmogenic risk. The assessment system was found to be reliable and efficient. We also developed a comprehensive hazard map on the various combinations of ion channel inhibitors. This in silico electrocardiogram database (now freely available at http://ut-heart.com/) can facilitate proarrhythmic risk assessment without the need to perform computationally expensive heart simulation. Based on these results, we conclude that the heart simulator, UT-Heart, could be a useful tool in clinical medicine and drug discovery.

• Korean Chemical Engineering Research
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• v.46 no.6
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• pp.1087-1094
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• 2008

This article presents a multi-scale simulation approach starting from the molecular level for the adsorption process development, specifically, in n-hexane adsorption on activated carbon. A grand canonical Monte-Carlo(GCMC) method is used for the prediction of adsorption isotherms of n-hexane on activated carbon at the molecular level. Geometric effects and hydrodynamic properties of the adsorption column are examined by means of the two dimensional CFD(computational fluid dynamics) simulation. The adsorption isotherms from the molecular simulation and the axial diffusivity from the CFD simulation are exploited for the process simulation where the elution curve of n-hexane is obtained. For the first moment(mean residence time) of the pulse-response with respect to temperature and flowrate, the process simulation results obtained from this three-steps multiscale simulation approach show a good agreement with experimental data within 20% of maximum difference. The multi-scale simulation approach addressed in this study will be useful to accelerate the adsorption process development, while reducing the number of experiments required.

• 한국전산유체공학회:학술대회논문집
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• 2010.05a
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• pp.581-583
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• 2010

The report summarizes research activities in the Multiscale Energy System Laboratory at Sogang University during September 2009 and February 2010. They are mostly about molecular dynamics simulation of osmotic flows at nanoscale.

• Korean Chemical Engineering Research
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• v.46 no.5
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• pp.931-937
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• 2008

Rigorous multiscale modelling and simulation of the MTR for WGSR was carried out to accurately predict the behavior of process variables and the reactor performance. The MTR consists of 4 fixed bed tube reactors packed with heterogeneous catalysts, as well as surrounding shell part for the cooling purpose. Considering that fluid flow field and reaction kinetics give a great influence on the reactor performance, employing multiscale methodology encompassing Computational Fluid Dynamics (CFD) and process modeling was natural and, in a sense, inevitable conclusion. Inlet and outlet temperature of the reactant fluid at the tube side was $345^{\circ}C$ and $390^{\circ}C$, respectively and the CO conversion at the exit of the tube side with these conditions approached to about 0.89. At the shell side, the inlet and outlet temperature of the cooling fluid, which flows counter-currently to tube flow, was $190^{\circ}C$ and $240^{\circ}C$. From this heat exchange, the energy saving was achieved for the flow at shell side and temperature of the tube side was properly controlled to obtain high CO conversion. The simulation results from this research were accurately comparable to the experimental data from various papers.

• Composites Research
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• v.19 no.1
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• pp.1-8
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• 2006

Prediction of damage caused by low-velocity impact in laminated composite plate is an important problem faced by designers using composites. Not only the inplane stresses but also the interlaminar normal and shear stresses playa role in estimating the damage caused. But it is well known that the conventional approach based on the homogenization has the limit in description of damage. The work reported here is an effort in getting better predictions of dynamic behavior and damage in composite plate using DNS approach. In the DNS model, we discretize the composite plates through separate modeling of fiber and matrix for the local microscopic analysis. In the view of microscopic mechanics with DNS model, interlaminar stress behaviors in the inside of composite materials are investigated and compared with the results of the homogenized model which has been used in the conventional approach to impact analysis. Also the multiscale model based on DNS concept is developed in order to enhance the effectiveness of impact analysis, and we present the results of multiscale analysis considering micro and macro structures simultaneously.

• Journal of the Computational Structural Engineering Institute of Korea
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• v.29 no.6
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• pp.577-582
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• 2016

In this study, a multiscale method for solving a thermoelasticity problem for interphase in the polymeric nanocomposites is developed. Molecular dynamics simulation and finite element analysis were numerically combined to describe the geometrical boundaries and the local mechanical response of the interfacial region where the polymer networks were highly interacted with the nanoparticle surface. Also, the micrmechanical thermoelasticity equations were applied to the obtained equivalent continuum unit to compute the growth of interphase thickness according to the size of nanoparticles, as well as the thermal phase transition behavior at a wide range of temperatures. Accordingly, the equivalent continuum model obtained from the multiscale analysis provides a meaningful description of the thermoelastic behavior of interphase as well as its nanoparticle size effect on thermoelasticity at both below and above the glass transition temperature.