• Proceedings of the Korean Society for Technology of Plasticity Conference
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• 1999.03b
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• pp.173-178
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• 1999

In this study MD simulations have been performed to observe the behavior of a grain boundary in an a-Fe plate under 2-dimensional loading. In MD simulation the acceleration of every molecule can be achieved from the potential energy and the force interacting between each molecule and the integration of the motion equation by using Verlet method gives the displacement of each molecule. Initially four a-Fe rectangular plates having different misorientation angles of grain boundary were modeled by using the Johnson potential and Morse potential We compared the potential energy of the grain boundary system with that of the perfect structure model. Also we could obtain the width of the grain boundary by investigating the local potential energy distribution. The tensile loading for each grain boundary models was applied and the behavior of grin boundary was studied. From this study it was clarified that in the case using Johnson potential the obvious fracture mechanism occurs along the grain boundary in the case of Morse potential the diffusion of the grain boundary appears instead of the grain boundary fracture.

• Journal of the Korean Chemical Society
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• v.40 no.1
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• pp.20-27
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• 1996

A stable and accurate inverse method for extracting potential from spectroscopic data studied. The method is based on the Tikhonov regularization method to overcome the possible instability of nonlinear inverse problems using a priori smooth properties of the potential energy surface. The merit of this method is to treat the potential as continuous functions of the intermolecular coordinates instead of the conventional parameter fitting of restricted potential forms. Numerical study for the Ar-Ar show that from spectroscopic data the exact potential has been recovered whole region and the discrepancies by the dispersion force observed at the large distance between the exact and Morse potential or from RKR method can be eliminated by this method.

• Proceedings of the Korean Society for Technology of Plasticity Conference
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• 2003.05a
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• pp.111-115
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• 2003

Nanoindentation is simply an indentation test in which the length scale of the penetration is measured in nanometres rather than microns or millimetres, the latter being common in conventional hardness tests. Three-dimensional molecular dynamics simulations have been conducted to evaluate the nanoindentation test. Molecular dynamics simulations were carried out on single crystal copper by varying crystal orientations to investigate nano-behavior of material beneath an indenter in nanoindentation. Morse potential function was used as an interatomic force between indenter and thin film. The result of the simulation shows that crystal orientation significantly influenced the slip system, dislocation nucleation and dislocation behavior.

• Bulletin of the Korean Chemical Society
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• v.21 no.7
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• pp.727-733
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• 2000

Analytical potential energy surfaces have been constructed for the four-center elimination of HCI from 1,1-dichloroethylene.The potential functions are Morse-type functions which are modified by appropriate switching and attenuating functions with adjustable parameters. The parameters have been found by fitting the calculated vibrational frequencies, reaction endothermicity, equlibrium geometries of the reactant and products to those of experiments and ab initio calculations. The translational energy release obtained from classical trajectory calculations on this surface is in good agreement with the experiment.

• Transactions of the Korean Society of Mechanical Engineers A
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• v.27 no.10
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• pp.1754-1761
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• 2003

The atomic force microscopy (AFM) based lithographic technique has been used directly to machine material surface and fabricate nano components in MEMS (micro electro mechanical system). In this paper, three-dimensional molecular dynamics (MD) simulations have been conducted to evaluate the characteristic of deformation process at atomistic scale for nano-lithography process. Effects of specific combinations of crystal orientations and cutting directions on the nature of atomistic deformation were investigated. The interatomic force between diamond tool and workpiece of copper material was assumed to be derived from the Morse potential function. The variation of tool geometry and cutting depth was also evaluated and the effect on machinability was investigated. The result of the simulation shows that crystal plane and cutting direction significantly influenced the variation of the cutting forces and the nature of deformation ahead of the tool as well as the surface deformation of the machined surface.

• Bulletin of the Korean Chemical Society
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• v.33 no.6
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• pp.1867-1872
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• 2012

The 5-parameter Morse potential (5-MP) method for the interaction between O atom and Cr surfaces is constructed in the present work. The adsorption of O on Cr (100), (110), (111), and (211) surfaces are studied with 5-MP in detail. The fourfold hollow site of the Cr (100) surface is favored for O atom. On Cr (110), quasithreefold site is favored with the parallel frequencies (the frequencies of O atom paralleling the metal surface) of 342 and 538 $cm^{-1}$, and perpendicular frequency (the frequency of O atom perpendicular to the metal surface) at 526 $cm^{-1}$. On Cr (111), the most favored mode for O atom is found to be the quasi-threefold site with the perpendicular frequency at 553 $cm^{-1}$ and the parallel frequencies at 253 and 399 $cm^{-1}$. According to our calculation results, we speculate the most preferred mode for O adsorption on Cr (211) surface is the quasithreefold site with the perpendicular frequency at 583 $cm^{-1}$ and the parallel frequencies at 449 and 185 $cm^{-1}$.

• Bulletin of the Korean Chemical Society
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• v.19 no.10
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• pp.1073-1079
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• 1998

The potential energy surface (PES) of the non-identical SN2 reactions, F- + CH3Cl → FCH3 + Cl and (H2O)F + CH3Cl → FCH3 + Cl-(H2O), were investigated with ab initio MO calculations. The ab initio minimum energy reaction path (MERP) of the F- + CH3Cl → FCH3 + Cl- was obtained and it was expressed with an intermediate variable t. The ab initio PES was obtained near around t. Analytical potential energy function (PEF) was determined as a function of the t in order to reproduce the ab initio PES. Based on Morse-type potential energy function, a Varying Repulsive Cores Model (VRCM) was proposed for the description of the bond forming and the bond breaking which occur simultaneously during the SN2 reaction. The MERP calculated with the PEF is well agreed with the ab initio MERP and PEF could reproduce the ab initio PES well. The potential parameters for the interactions between the gas phase molecules in the reactions and water were also obtained. ST2 type model was used for the water.

• Proceeding of EDISON Challenge
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• 2014.03a
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• pp.15-27
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• 2014

양자화학 (quantum chemistry)을 처음 접했을 때, 이전까지의 고전역학 (classical mechanics)에 익숙한 대다수의 학생들은 양자화학을 받아들이는 데 어려움을 겪는다. 모형계에 양자역학 (quantum mechanics)을 직접 적용하여 봄으로써 생소한 양자 개념에 대한 이해를 도울 수 있다. 본 논문에서는 양자동역학 (quantum dynamics)을 수치적으로 구현하는 계산 프로그램을 모형계에 적용하여 양자 개념을 설명할 수 있는 몇 가지 예를 보이고자 한다. 1 차원 시간의존 슈뢰딩거 방정식 (1-D time-dependent $Schr{\ddot{o}}dinger$ equation)의 해를 얻어 양자동역학을 구현하였으며, 그에 해당하는 고전동역학은 뉴턴 방정식 (Newton's equation)의 해로 얻어졌다. 조화 진동자 퍼텐셜 (harmonic oscillator potential), 모스 진동자 퍼텐셜 (Morse oscillator potential), 이중 우물 퍼텐셜 (double-well potential), 네모 퍼텐셜 장벽 (rectangular potential barrier), 그리고 에카트 퍼텐셜 (Eckart potential)에 대한 계산을 수행하였다. 두 가지 동역학을 비교하기 위하여 계산 결과의 시각화 (visualization)를 이용하고 동역학 특성의 차이를 비교하는 차별화 (differentiation)를 강조한다. 영점에너지 (zero-point energy), 위상어긋남 (dephasing), 터널링 (tunneling), 그리고 반사 (reflection) 현상과 같은 양자동역학의 특징을 고전동역학과 비교함으로써 직관적인 이해를 도울 수 있었다. 이러한 결과는 양자화학에 입문하는 학생들을 대상으로 쓰일 수 있는 효율적인 강의 모델을 제시할 것으로 기대한다.

• Journal of the Korean Chemical Society
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• v.60 no.6
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• pp.410-414
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• 2016

The anharmonic frequency of a local OH stretching mode of a water monomer and dimer was calculated using various levels of density functional theory. The quantum chemical potential energy curves as a function of the OH bond distance were calculated, and they were fitted with the Morse potential function to analytically obtain the fundamental transition frequency. By comparing those values with the frequencies similarly calculated using an ab initio quantum chemical method, the coupled cluster theory including both single and double excitations with the perturbative inclusion of triple excitation in the complete basis limit, the accuracy of various density functional methods in the calculation of anharmonic vibration frequency of water molecules was assessed. For a water monomer, X3LYP and B3LYP methods give the best accuracy, whereas for a water dimer, B972, LCBLYP, ${\omega}B97X$, ${\omega}B97$ methods show the best performance.

• Journal of the Semiconductor & Display Technology
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• v.12 no.1
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• pp.61-65
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• 2013

We investigated the wearable dynamics of diamond spherical abrasive during the substrate surface polishing under the pad compression via classical molecular dynamics modeling. We performed three-dimensional molecular dynamics simulations using the Morse potential functions for the copper substrate and the Tersoff potential function for the diamond abrasive. The pad hardness had a big impact on the wearable dynamics of the abrasive. The moving speed of the abrasive decreased with increasing hardness of the pad. As the hardness decreased, the abrasive was indented into the pad and then the sliding motion of the abrasive was increased. So the pad hardness was greatly influenced on the slide-to-roll ratio as well as the wearable rate.