• Proceeding of EDISON Challenge
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• 2013.04a
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• pp.193-202
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• 2013

본 연구는 두개의 서로 다른 LJ 입자가 혼합된 계에 대하여 이들 사이의 LJ parameter 변화가 어떠한 영향을 미치는지 모의실험을 하였다. 조사 대상은 비활성 기체인 He과 Xe을 기준으로 하여 이들의 LJ parameter를 기준값으로부터 일정하게 변화시키며 열용량을 관찰하여 진행하였다. 분자간 상호작용만을 고려하여, 단원자 기체인 비활성 기체의 Lennard-Jones potential energy를 구하였다. Epsilon 값과 sigma 값을 바꿔 Lennard-Jones potential energy의 변화를 알아보고자 한다. 본 연구를 통해 sigma, epsilon 값이 클수록 Lennard-Jones potential energy가 커진다는 것을 알 수 있었다.

• Proceeding of EDISON Challenge
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• 2013.04a
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• pp.53-65
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• 2013

두 물질의 단순 혼합물에서 각 물질이 어떤 상을 가지고 행동하는지는 순수 과학은 물론이고 그것을 적용하는 공학에서도 역시 중요하다. 계를 표현하는 여러 가지 방법이 있지만, Lennard-Jones potential이 그 중 가장 단순하면서도 효과적이기 때문에 널리 쓰인다. 이 연구는 입자간의 에너지가 Lennard-Jones potential로 표현된 혼합물의 상변화를 Chemworks2의 "Mixed LJ particles MD" 프로그램으로 모사 실험 하고, 그 결과를 방사 분포 함수를 통해 분석했다. 분석을 통해서 Lennard-Jones 상수가 다른 두 가지의 경우에 대하여 각각 혼합물의 온도와 밀도 변화에 따른 상변화가 다르게 나타나는 것을 보였다.

• Journal of the Korean Chemical Society
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• v.34 no.4
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• pp.325-330
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• 1990

The solubilities of caffeine in supercritical ammonia were measured at various temperatures and pressures to represent the relationship between the solubility and the density of ammonia at desired temperature and pressure by means of a simple equation. Using the equation, the interaction virial coefficient between ammonia and caffeine has been determined to give the parameters of Lennard-Jones potential function for the system. Furthermore, there are comparisons and discussions of the interaction virial coefficients and Lennard-Jones potential functions determined by the same techniques from the solubility data of naphthalene in supercritical ammonia and of caffeine and naphthalene in supercritical carbon dioxide from existing data sources others.

• Journal of ILASS-Korea
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• v.13 no.1
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• pp.34-41
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• 2008

Molecular dynamic simulations have been carried out to study the effect of the nano-structure substrate and its temperature on cluster laminating. The interaction between substrate molecules and liquid molecules was modeled in the molecular scale and simulated by the molecular dynamics method in order to understand behaviors of the liquid cluster on nano-structure substrate. In the present model, the Lennard-Jones potential is applied to mono-atomic molecules of argon as liquid and platinum as nano-structure substrate to perform simulations of molecular dynamics. The effect of wettability on a substrate was investigated for the various beta of Lennard-Jones potential. The behavior of the liquid cluster and nano-structure substrate depends on interface wettability and function of molecules force, such as attraction and repulsion, in the collision progress. Furthermore, nano-structure substrate temperature and beta of Lennard-Jones potential have effect on the accumulation ratio. These results of simulation will be the foundation of coating application technology for micro fabrication manufacturing.

• The Journal of the Korea institute of electronic communication sciences
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• v.14 no.1
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• pp.147-154
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• 2019

In this research, a molecular dynamics system was designed and developed to calculate trajectories of molecules in nozzles and turbin blades. The Lennard-Jones potential model was used to approximate the interaction between a pair of molecules and the Verlet integration is used as a numerical method to integrate Newton's equations of motion. To compute Lennard-Jones potential functions, for the number of molecules N, the computation complexity $O(N^2)$ for interactions of all pairs of molecules is reduced to O(N) by using cutoff radius $r_c$. This was implemented to save CPU times.

• Bulletin of the Korean Chemical Society
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• v.21 no.7
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• pp.697-700
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• 2000

A method of calculating the excess Helmholtz free energy from the average of the bent effective acceptance ratio for two-center-Lennard-Jones liquids has been presented. The bent effective acceptance ratio has been newly composed from the acceptan ce ratio for the potential energy difference between a configuration in the Metropolis Monte Carlo procedure and random virtual configuration generated by the separate parallel Monte Carlo procedure and the Boltzmann factor for half the potential energy difference. The excess Helmholtz free energy was calculated directly from the average of the bent effective acceptance ratio through a single Metropolis Monte Carlo run. Because the separate parallel Monte Carlo procedure was used, this method can be applied to molecular dynamics simulations. For two-center-Lennard-Jones liquids, the average of the bent effective acceptance ratio gave better results than use of the modified effective acceptance ratio in the previous work.

• Bulletin of the Korean Chemical Society
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• v.29 no.3
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• pp.641-646
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• 2008

Equilibrium molecular dynamics simulations in a canonical ensemble are performed to evaluate the transport coefficients of several Lennard-Jones (LJ) mixtures at a liquid argon states of 94.4 K and 1 atm via modified Green-Kubo formulas. Two component mixture of A and B is built by considering the interaction between A and A as the attractive (A) potential, that between A and B as the attractive potential (A), and that between B and B as the repulsive potential (R), labelled as AAR mixture. Three more mixtures - ARA, ARR, and RAR are created in the same way. The behavior of the LJ energy and the transport properties for all the mixtures is easily understood in terms of the portion of attractive potential (A %). The behavior of the thermal conductivities by the translational energy transport due to molecular motion exactly coincides with that of diffusion constant while that of the thermal conductivities by the potential energy transport due to molecular motion is easily understood from the fact that the LJ energy of AAR, ARR, and RAR mixtures increases negatively with the increase of A % from that of the pure repulsive system while that of ARA changes rarely.

• Journal of the Korean Chemical Society
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• v.46 no.6
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• pp.545-549
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• 2002

Many theories for polymeric liquids are based on the concepts of cell, hole, free volume or lattice etc. In the theories, van der Waals potential, Lennard-Jones 6-12 potential and their modified potentials are commonly used.In this work, Mie(p, 6) potential was applied to the Continuous Lattice Fluid Theory (which extends the discrete lattices of Lattice Fluid Theory to classically continuous lattices) and Dee-Walsch's Cell Theory (which modifies Flory's Equa-tion of State Theory). Both of them are known to be successful theories for polymeric liquids. Thus, PVT values chang-ing with p (the exponent in the repulsion potential) were calculated and compared with experimental values. And, calculated values of Lattice Fluid Theory, Flory's Equation of State Theory and Cho-Sanchez Theory using pertubation method were also compared. Through the calculated results, van der Waals potential, Lennard-Jones 6-12 potential and Mie(p, 6) potential for polymeric liquids were compared with each other.

• Structural Engineering and Mechanics
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• v.89 no.2
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• pp.135-153
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• 2024

In this study, the impact response of a nanobeam with a moving nanoparticle is investigated. Timoshenko beam theory is used to model the nanobeam behavior and nonlocal elasticity theory is used to consider the effects of small dimensions. The interaction between the nanoparticle and nanobeam has been described using Lennard-Jones potential theory and the equations are discretized by the radial basis meshless method and a mathematical model is presented for the nanobeam-nanoparticle system. Validation of the proposed model is achieved by comparing the obtained natural frequencies with reference values, demonstrating good agreement. Dimensionless frequency analysis reveals a decrease with increasing nonlocal parameter, pointing out a toughening effect in nanobeam. The dynamic response of the nanobeam and nanoparticle is obtained by time integration of equations of motion using Newmark and Wilson-𝜃 methods. A comparative analysis of the two methods is conducted to determine the most suitable approach for this study. As a distinctive aspect in this study, the analysis incorporates the deformation of the nanobeam resulting from the nanoparticle-nanobeam interaction when calculating the Lennard-Jones force in the nanobeam-nanoparticle system. The numerical findings explore the impact of various factors, including the nonlocal parameter, initial velocity, nanoparticle mass, and boundary conditions.

• International Journal of Aeronautical and Space Sciences
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• v.17 no.1
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• pp.1-7
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• 2016

The influence of boundary condition of the bodies with gas flows is one of the most important problems in high-altitude aerodynamics. In this paper presents the results of the calculation of aerodynamic characteristics of aerospace vehicle using Monte-Carlo method based on three different gas-surface interaction models - Maxwell model, Cercignani-Lampis-Lord (CLL) model and Lennard-Jones (LJ) potential. These models are very sensitive for force and moment coefficients of aerospace vehicle in the hypersonic free molecular flow. The models, method and results can be used for new generation aerospace vehicle design.