• Proceedings of the Korean Society for Technology of Plasticity Conference
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• 1997.03a
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• pp.59-62
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• 1997

Recently, quasimolecular dynamics has been successfully used to simulate the deformation characteristic of actual size material. In quasimolecular dynamics, which is an attempt to bridge the gab between atomistic and continuum simulations, molecules are aggregated into large units, called quasimolecules, to simulate the large scale material behavior. In this paper, a numerical simulation using quasimolecular dynamics has been performed to investigate the laminar composite material fracture and crack propagation behaviors in bending process of laminar composite material which is made of fictitious materials. The simulation of the bending of laminar composite material has clarified the effects of strength of material at outer surface upon the fracture behviors of the specimen.

• Journal of the Mineralogical Society of Korea
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• v.30 no.4
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• pp.161-172
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• 2017

Clay minerals play a major role in the geochemical cycles of metals in the Critical Zone, the Earth surface-layer ranging from the groundwater bottom to the tree tops. Atomistic scale research of the very fine particles can help understand the fundamental mechanisms of the important geochemical processes and possibly apply to development of hybrid nanomaterials. Molecular dynamics (MD) simulations can provide atomistic level insights into the crystal structures of clay minerals and the chemical reactivity. Classical MD simulations use a force field which is a parameter set of interatomic pair potentials. The ClayFF force field has been widely used in the MD simulations of dioctahedral clay minerals as the force field was developed mainly based on dioctahedral phyllosilicates. The ClayFF is often used also for trioctahedral mineral simulations, but disagreement exits in selection of the interatomic potential parameters, particularly for Mg atom-types of the octahedral sheet. In this study, MD simulations were performed for trioctahedral clay minerals such as brucite, lizardite, and talc, to test how the two different Mg atom types (i.e., 'mgo' or 'mgh') affect the simulation results. The structural parameters such as lattice parameters and interatomic distances were relatively insensitive to the choice of the parameter, but the vibrational power spectra of hydroxyls were more sensitive to the choice of the parameter particularly for lizardite.

• Korean Chemical Engineering Research
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• v.47 no.6
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• pp.747-754
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• 2009

In this study, adsorption isotherms of o-DCB(ortho-dichlorobenzene) on an activated carbon heated at $1000^{\circ}C$ for 24 hours were obtained by experiment and were predicted by using molecular simulation. The initial molecular structure of the activated carbon was designed on the basis of its molecular formula and functional groups ratio measured experimentally. Then, the molecular structure was optimized using the COMPASS(condensed-phase optimized molecular potentials for atomistic simulation studies) force field. The particle porosity, specific surface area, and particle density obtained from the optimized molecular structure of activated carbon were compared with those experimental data. The errors between experimental data and simulation results of the particle porosity, specific surface area, and particle density were shown as 7.6, 3.8, and 2.8%, respectively. Adsorption isotherms constants of o-DCB are calculated by the GCMC(grand canonical Monte Carlo) method in the optimized molecular structure of activated carbon. The simulation result of the adsorption isotherms showed an error of under 3%, compared to that of experimental data. Adsorption isotherms, adsorption heat and pore diffusivity of 2,3,7,8-TCDD(tetrachlorodibenzo-p-dioxin) was finally obtained in the same molecular structure of the activated carbon as used for o-DCB. Thus, adsorption characteristics of persistent organic pollutants on activated carbon, which are not easy to experimentally evaluate, are predicted by the molecular simulation.

• Proceedings of the Korean Society of Precision Engineering Conference
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• 1993.10a
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• pp.83-88
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• 1993

Recently, the analysis of microcutting with submicrometer depth of cut is tried to get a more high quality surface product, but to get a valuable result another method instead of conventional finite element method must be considered because finite elment method is impossible for a very small focused region and mesh size. As the altermative method, Molecular Dynamics or Statics is suggested and acceoted in the field of microcutting, indentation and crack propagation. In this paper using Molecuar Dynamics simulation, the phenomena of microcutting with subnanometer chip thickness is studied and the cutting mechanism for tool edge configuration is evaluated. As the result of simulation the atomistic chip formation is achieved.

• 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.

• Proceedings of the IEEK Conference
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• 1998.06a
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• pp.421-424
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• 1998

In this paper are presented a newly proposed 3D monte carlo (MC) damage model for the dynamic simulation in order to more accurately and consistently predict the implant-induced point defect distributions of the various ions in crystalline silicon. This model was applied to phosphorus implants for the ULSI CMOS technology developement. In additon, a newly applied 3D-trajectory split method has been implemented into our model to reduce the statistical fluctuations of the implanted impurity and the defect profiles in the relatively large implanted area as compared to 1D or 2D simulations. Also, an empirical electronic energy loss model is proposed for phosphorus and silicon implants. The 3D formations of the amorphous region and the ultra-shallow junction around the implanted region could be predicted by using our model, TRICSI(Transport ions into crystal-silicon).

• Journal of the Semiconductor & Display Technology
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• v.10 no.3
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• pp.49-52
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• 2011

This paper shows the results of classical molecular dynamics modeling for the interaction between spherical nano abrasive and substrate in chemical mechanical polishing processes. Atomistic modeling was achieved from 3-dimensional molecular dynamics simulations using the Morse potential functions for chemical mechanical polishing. The abrasive dynamics was modeled by three cases, such as slipping, rolling, and rotating. Simulation results showed that the different dynamics of the abrasive results the different features of surfaces. The simulation concerning polishing pad, abrasive particles and the substrate has same results.

• Korean Journal of Materials Research
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• v.6 no.6
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• pp.555-560
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• 1996

The vibrational behavior and the molecular dynamics of the high Tc superconductor Ba0.6K0.4BiO3 have been studied experimentally and by atomistic computer simulation methods. For Ba0.6K0.4BiO3, the vibrational spectrum is dominated by oxygen ion modes from 150cm-1 to 820cm-1 including infrared absorption bands at 330, 480, 640 and 830cm-1including infrared absorption bands at 330, 480, 640 and 830cm-1at room temperature. Band assignments are discussed in relation to those bands predicted by simulations, and the infrared and Raman measurements reported in the literature.

• Journal of the Korean Society for Precision Engineering
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• v.12 no.4
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• pp.135-142
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• 1995

Recently, the analysis of microcutting with submicrometer depth of cut is tried to get a more high quality surface product, but to get a valuable result another method instead of conventional finite element method must be considered because finite element method is impossible for a very small focused region and mesh size. As the alternative method, Molecular Dynamics or Statics is suggested and accepted in the field of microcutting, indentation and crack propagation. In this paper using Molecular Dynamics simulation, the phenomena of microcutting with subnanometer chip thickness is studied and the cutting mechanism for tool edge configuration is evaluated. As the result of simulation the atomistic chip formation is achieved.

• Composites Research
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• v.24 no.2
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• pp.9-13
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• 2011

,In this paper, the symmetric axis parameter method, which was proposed to identify defects, dislocations and stacking fault, with perfect structures in the zinc-blende materials, was introduced as a way to distinguish between elastic and plastic deformation. LAMMPS, a molecular dynamics programme of Sandia National Laboratories, was used to perform nanoindentation simulation on silicon, a zinc-blende material. Defects in silicon (111) under spherical indentation showed the threefold pattern and the slip system in the form of ring crack. Also simulation results show good agreement with experimental results and existing theoretical analyses.