• EDISON SW 활용 경진대회 논문집
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• 제4회(2015년)
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• pp.138-146
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• 2015

액체 상태의 물질이 매우 급속하게 냉각되면 일반적으로 과냉각액체(supercooled liquid) 상태에 도달한다. 과냉각액체는 더 낮은 온도에서 유리상(glass phase)으로 상전이를 일으킨다고 알려져 있는데, 이때 나타나는 동역학적 불균일성(dynamic heterogeneity)은 상전이를 기술하는데 중요한 역할을 한다. 그러나 일반적인 액체의 상전이를 연구할 때 주로 사용되던 상관함수(correlation function)으로는 이러한 불균일성을 정량적으로 표현하기 어렵기 때문에 동역학적 민감도(dynamic susceptibility)나 multi-time correlation function 등 동역학적 성질(dynamic property)로부터 특징적인 시간 개념 및 거리 개념을 도출하려는 연구가 많이 진행되어 왔다. 본 논문에서는 일반적으로 특징적인 거리 개념을 도출해 내는데 사용되는 4점 밀도 상관함수(four-point density correlation function)인 dynamic susceptibility(${\chi}^4$)가 입자 밀도의 요동(fluctuation)의 상관관계(correlation)가 지속되는 특징적인 시간 개념에 대한 정보 또한 포함하고 있다는 점에 주목하였다. 이에 따라 ${\chi}^4$의 시간에 대한 적분인 ${\tau}_4$를 새롭게 도입하였으며 그 결과로 ${\tau}_4$는 three-time density correlation function으로부터 도출한 ${\tau}_{Dh}$와 같은 축척(scaling)을 가지는 것을 확인하였다. 과냉각액체에 대한 장난감 모형(toy model)의 일종인 "Lennard-Jones potential 하에서 운동하는 서로 다른 두 종류의 입자들"을 연구에 사용하였다.

• Bulletin of the Korean Chemical Society
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• 제33권11호
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• pp.3805-3809
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• 2012

Results for molecular dynamics simulation method of small liquid drops of argon (N = 1200-14400 molecules) at 94.4 K through a Lennard-Jones intermolecular potential are presented in this paper as a preliminary study of drop systems. We have calculated the density profiles ${\rho}(r)$, and from which the liquid and gas densities ${\rho}_l$ and ${\rho}_g$, the position of the Gibbs' dividing surface $R_o$, the thickness of the interface d, and the radius of equimolar surface $R_e$ can be obtained. Next we have calculated the normal and transverse pressure tensor ${\rho}_N(r)$ and ${\rho}_T(r)$ using Irving-Kirkwood method, and from which the liquid and gas pressures ${\rho}_l$ and ${\rho}_g$, the surface tension ${\gamma}_s$, the surface of tension $R_s$, and Tolman's length ${\delta}$ can be obtained. The variation of these properties with N is applied for the validity of Laplace's equation for the pressure change and Tolman's equation for the effect of curvature on surface tension through two routes, thermodynamic and mechanical.

• Bulletin of the Korean Chemical Society
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• 제9권1호
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• pp.32-36
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• 1988

The isotherms of oxygen chemisorption on polycrystaline nickel surface are obtained at various temperatures between 298K and 523K from intensity measurernent of O 1s xps peaks, and the activation energy of the chemisorption is estimated as a function of the coverage. The activation energy extrapolated to zero coverage is found to be -5.9 kJ/mol. The negative activation energy can be taken as a strong implication of the propriety of a currently accepted chemisorption model, in which molecularly adsorbed precursor state is assumed to exist. The residence time of this precursor state is estimated by assuming a molecularly physisorbed state for the precursor state and assuming a pairwise interaction energy of Lennard-Jones 12-6 potential between an admolecule and each substrate nickel atom. The sticking coefficients are also calculated from the isotherms. The calculated results agree well with those obtained by others with different methods.

• Journal of Magnetics
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• 제20권1호
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• pp.11-20
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• 2015

In this work, Monte Carlo simulation was employed to model the stretchable Ising monolayer film to investigate the effect of the spatial distance variation among magnetic atoms on magnetic behavior of the film. The exchange interaction was considered as functions of initial interatomic distance and the stretched distance (or the strain). Following Bethe-Slater picture, the magnetic exchange interaction took the Lennard-Jones potential-like function. Monte Carlo simulations via the Wolff and Metropolis algorithms were used to update the spin systems, where equilibrium and dynamic magnetic profiles were collected. From the results, the strain was found to have strong influences on magnetic behavior, especially the critical behavior. Specifically, the phase transition point was found to either increase or decrease depending on how the exchange interaction shifts (i.e. towards or away from the maximum value). In addition, empirical functions which predict how the critical temperatures scale with initial interatomic distance and the strain were proposed, which provides qualitatively view how to fine tune the magnetic critical point in monolayer film using the substrate modification induced strain.

• Bulletin of the Korean Chemical Society
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• 제12권3호
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• pp.309-315
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• 1991

The thermal transport coefficients-the self-diffusion coefficient, shear viscosity, and thermal conductivity-of liquid argon at 94.4 K and 1 atm are calculated by non-equilibrium molecular dynamics (NEMD) simulations of a Lennard-Jones potential and compared with those obtained from Green-Kubo relations using equilibrium molecular dynamics (EMD) simulations and with experimental data. The time-correlation functions-the velocity, pressure, and heat flux auto-correlation functions-of liquid argon obtained from the EMD simulations show well-behaved smooth curves which are not oscillating and decaying fast around 1.5 ps. The calculated self-diffusion coefficient from our NEMD simulation is found to be approximately 40% higher than the experimental result. The Lagrange extrapolated shear viscosity is in good agreement with the experimental result and the asymptotic formula of the calculated shear viscosities seems to be an exponential form rather than the square-root form predicted by other NEMD studies of shear viscosity. The agreement for thermal conductivity between the simulation results (NEMD and EMD) and the experimental result is within statistical error. In conclusion, through our NEMD and EMD simulations, the overall agreement is quite good, which means that the Green-Kubo relations and the NEMD algorithms of thermal transport coefficients for simple liquids are valid.