• Proceedings of the KSME Conference
• /
• 2007.05a
• /
• pp.512-517
• /
• 2007

In the previous development of the recursive thermostat chained fully flexible cell molecular dynamics simulation, implicit time integration method such as generalized leapfrog integration is used. The implicit algorithm is very much complicated and not easy to show time reversibility because it is solved by the nonlinear iterative procedure. Thus we develop simple, explicit symplectic time integration formula for the recursive thermostat chained fully flexible unit cell simulation. Uniaxial tension test is performed to verify the present explicit algorithm. We check that the present simulation satisfies the ergodic hypothesis for various values of fictitious mass and coefficient of multiple thermostat system. The proposed method should be helpful to predict mechanical and thermal behavior of nano-scale structure.

• Proceedings of the KSME Conference
• /
• 2007.05a
• /
• pp.332-336
• /
• 2007

Temperature is an essential process variable in nanoimprint lithography(NIL) where the temperature varies between room temperature and above the glass transition temperature. To simulate NIL process, we employ both the Nose-Poincare method for temperature controlled molecular dynamics(MD) and force field for polymer material i.e. polymethyl methacrylate(PMMA), which is most widely selected as NIL resist. Nose-Poincare method, which convinces the conservation of Hamiltonian structure and time-reversal symmetry, overcomes the drawbacks inherent in the conventional methods such as Nose thermostat and Nose-Hoover thermostat. Thus, this method exhibits enhanced numerical stability even when the temperature fluctuation is large. To describe PMMA, we adopt the force field which account for bond stretch, bending, torsion, inversion, partial charge, and van der Waals energy.

• Proceedings of the KSME Conference
• /
• 2005.11a
• /
• pp.240.2-240.2
• /
• 2005

• Proceedings of the KSME Conference
• /
• 2003.04a
• /
• pp.1584-1589
• /
• 2003

This work applies the equilibrium molecular dynamics simulation method to study a Lennard-Jones liquid thin film suspended in the vapor and calculates diffusion coefficients by Green-Kubo equation derived from Einstein relationship. As a preliminary test, the diffusion coefficients of the pure argon fluid are calculated by equilibrium molecular dynamics simulation. It is found that the diffusion coefficients increase with decreasing the density and increasing the temperature. When both argon liquid and vapor phases are present, the effects of the system temperature on the diffusion coefficient are investigated. It can be seen that the diffusion coefficient significantly increases with the temperature of the system.

• Journal of the Computational Structural Engineering Institute of Korea
• /
• v.25 no.4
• /
• pp.301-305
• /
• 2012

In this work the mechanical behaviors of GaN nanowires are analyzed during tension, compression, and unloading deformations. The thermal conductivity of the nanowires at each deformed state is evaluated using an equilibrium Green-Kubo approach. Under tensile loading, the [0001]-oriented nanowires with hexagonal cross-sections undergo a phase transformation from wurtzite to a tetragonal structure. The phase transformation is not observed under compressive loading. The thermal conductivity decreases on going from compressive strains to tensile strains. The strain dependence of the thermal conductivity results from the relaxation time of phonon. A reverse transformation from the tetragonal structure to the wurtzite structure is observed during unloading. The thermal conductivities in the intermediate states are lower than the conductivity in the wurtzite structure at same strain. Such differences in the thermal conductivity between different atomic structures are mainly due to changes in the group velocity of phonon.

• Prospectives of Industrial Chemistry
• /
• v.24 no.3
• /
• pp.14-27
• /
• 2021

수소 에너지는 환경 문제를 최소화하고 고갈되는 화석연료를 대체할 수 있는 에너지원으로 각광을 받고 있다. 수소연료전지는 이러한 수소를 에너지원으로 사용하고 수소를 전기에너지로 전환하여 그 부산물로 물을 만드는 대표적인 친환경 전기화학 장치이다. 고분자 전해질막 연료전지는 수소이온교환 특성을 갖는 고분자막을 전해질로 사용하는 연료전지로 막전극집합체의 전극층은 촉매가 포함된 고분자 전해질막 연료전지의 주요 요소 중의 하나이다. 소재개발 측면에서 고분자 전해질막 연료전지 전극층 핵심 소재의 물성 발현 원리 등을 이해하고 최적화된 소재 설계를 위해서는 원자레벨에서의 소재 설계 접근법이 필요하다. 따라서 실험적인 연구가 어려운 부분과 원자단위에서의 물질 현상에 대한 이해 그리고 연구 개발의 효율성 증진을 위해 전산재료과학(computational materials science) 기술이 광범위하게 활용될 수 있다. 본 기고문에서는 고분자 전해질막 연료전지에서의 전극층 소재에 대한 분자동역학 기반의 전산모사 활용과 연구동향에 대하여 소개하고자 한다.

• Composites Research
• /
• v.33 no.4
• /
• pp.198-204
• /
• 2020

In this study, we employ the full atomistic molecular dynamics simulation and finite element homogenization method to predict the thermo-mechanical properties of nanocomposites including carbon nanotube bundle. As the number of carbon nanotubes within the single bundle increases, the effective in-plane Young's modulus and in-plane shear modulus decrease, and in-plane thermal expansion coefficient increases, despite the same volume fraction of carbon nanotubes. To investigate the thickness of interphase zone, we employ the radial density distribution. It is investigated that the interphase thickness is almost independent on the number of carbon nanotubes within the single bundle. It is assumed that the matrix and interphase are isotropic materials. According to the predicted thermo-mechanical properties of interphase zone, the Young's modulus and shear modulus of interphase zone clearly decrease, and the thermal expansion coefficient increases. Based on the thermo-mechanical interphase behavior, we developed the multiscale homogenization model to predict the thermo-mechanical properties of PLA nanocomposites that include the carbon nanotube bundle.

• Membrane Journal
• /
• v.28 no.6
• /
• pp.388-394
• /
• 2018

Carbon nanotube (CNT) based membranes are promising candidates for separation membranes by showing high water transport rate and ion rejection rate according to their radii. The ion selectivity is an important factor to discover the full potential of CNT membranes, and it is affected by the functionalization of CNTs. With multivalent/size ion mixtures, the ion selectivity is affected by not only ion-functional groups interaction but also ion-ion interactions and ion size exclusion in a complex manner. In this study, molecular dynamics simulations are performed to study the ion selectivity of functionalized carbon nanotubes when multivalent/size ions are contained. The permeation energy barriers are calculated by plotting potential of mean force profiles, and various factors, such as CNT size and partial charges, affecting ion selectivity are investigated. The results presented here will be useful for designing CNT membranes for ion separation, biomimetic ion channels, etc.

• Journal of the Computational Structural Engineering Institute of Korea
• /
• v.26 no.6
• /
• pp.423-430
• /
• 2013

In this research, a paramteric study to account for the effect of interfacial strength and nanotube agglomeration on the elastoplastic behavior of carbon nanotube reinforced polypropylene composites is performed. At first, the elastoplastic behavior of nanocomposites is predicted from molecular dynamics(MD) simulations. By combining the MD simulation results with the nonlinear micromechanics model based on the Mori-Tanaka model, a two-step domain decomposition method is applied to inversely identify the elastoplastic behavior of adsorption interphase zone inside nanocomposites. In nonlinear micromechanics model, the secant moduli method combined with field fluctuation method is used to predict the elastoplastic behavior of nanocomposites. To account for the imperfect material interface between nanotube and matrix polymer, displacement discontinuity condition is applied to the micromechanics model. Using the elastoplastic behavior of the adsorption interphase zone obtained from the present study, stress-strain relation of nanocomposites at various interfacial bonding condition and local nanotube agglomeration is predicted from nonlinear micromechanics model with and without the adsorption interphase zone. As a result, it has been found that local nanotube agglomeration is the most important design factor to maximize reinforcing effect of nanotube in elastic and plastic behavior.

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