• Journal of the Mineralogical Society of Korea
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• v.26 no.2
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• pp.119-127
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• 2013

Borosilicate glass dissolution is an important chemical process that impacts the glass durability as nuclear waste form that may be used for high-level radioactive waste disposal. Experiments reported that the glass dissolution rates are strongly dependent on the bulk composition. Because some relationship exists between glass composition and molecular-structure distribution (e.g., non-bridging oxygen content of $SiO_4$ unit and averaged coordination number of B), the composition-dependent dissolution rates are attributed to the bulk structural changes corresponding to the compositional variation. We examined Na borosilicate glass structures by performing classical molecular dynamics (MD) simulations for four different chemical compositions ($xNa_2O{\cdot}B_2O_3{\cdot}ySiO_2$). Our MD simulations demonstrate that glass surfaces have significantly different chemical compositions and structures from the bulk glasses. Because glass surfaces forming an interface with solution are most likely the first dissolution-reaction occurring areas, the current MD result simply that composition-dependent glass dissolution behaviors should be understood by surface structural change upon the chemical composition change.

• Coupled systems mechanics
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• v.6 no.1
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• pp.41-54
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• 2017

Shape-memory alloys (SMA) have interesting behaviors and important mechanical properties due to the solid-solid phase transformation. These phenomena are dominated by the evolution of microstructures. In recent years, the microstructures in SMAs have been studied extensively and modeled using molecular dynamics (MD) simulations. However, it remains difficult to identify the crystal variants in the simulation results, which consist of large numbers of atoms. In the present work, a method is developed to identify the austenite phase and the monoclinic martensite crystal variants in MD results. The transformation matrix of each lattice is calculated to determine the corresponding crystal variant. Evolution of the volume fraction of the crystal variants and the microstructure in Ni-Ti SMAs under thermal and mechanical boundary conditions are examined. The method is validated by comparing MD-simulated interface normals with theoretical solutions. In addition, the results show that, in certain cases, the interatomic potential used in the current study leads to inconsistent monoclinic lattices compared with crystallographic theory. Thus, a specific modification is applied and the applicability of the potential is discussed.

• Bulletin of the Korean Chemical Society
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• v.12 no.5
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• pp.490-494
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• 1991

The ${\beta} to {\alpha}$ phase transition in silver iodide is studied with the (N, V, E) and (N, P, T) molecular dynamics (MD) method. In experiments, the phase transition temperature is 420 K. Upon heating of ${\beta}$ form, the iodine ions undergo hcp to bcc transformation and silver ions become mobile. MD simulations for the ${\beta}$ and ${\alpha}$ phases are carried out at several temperatures and the radial distribution functions (rdf) are obtained at those temperatures in the (N, V, E) ensemble. But the phase transition is not found in our calculation. Next the phase transition is studied with the (N, P, T) MD and we find some evidences of phase transition. At 3 Kbars and 2 Kbars the phase transition temperatu re is about 300 K. For 3.55 Kbars, the phase transition is higher (420 K) than the low pressure case. The phase transition temperature is somewhat dependent on the pressure in our calculations.

• Nuclear Engineering and Technology
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• v.41 no.1
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• pp.11-20
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• 2009

Radiation effects on materials are inherently multiscale phenomena in view of the fact that various processes spanning a broad range of time and length scales are involved. A multiscale modeling approach to embrittlement of pressure vessel steels is presented here. The approach includes an investigation of the mechanisms of defect accumulation, microstructure evolution and the corresponding effects on mechanical properties. An understanding of these phenomena is required to predict the behavior of structural materials under irradiation. We used molecular dynamics (MD) simulations at an atomic scale to study the evolution of high-energy displacement cascade reactions. The MD simulations yield quantitative information on primary damage. Using a database of displacement cascades generated by the MD simulations, we can estimate the accumulation of defects over diffusional length and time scales by applying kinetic Monte Carlo simulations. The evolution of the local microstructure under irradiation is responsible for changes in the physical and mechanical properties of materials. Mechanical property changes in irradiated materials are modeled by dislocation dynamics simulations, which simulate a collective motion of dislocations that interact with the defects. In this paper, we present a multi scale modeling methodology that describes reactor pressure vessel embrittlement in a light water reactor environment.

• Proceeding of EDISON Challenge
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• 2014.03a
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• pp.169-182
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• 2014

이 연구에서는 Lennard-Jones (LJ) particle을 이용하여 상분리 현상을 이해하기 위한 컴퓨터 시뮬레이션 연구를 수행하였다. 초기에 균일하게 분포되어 있는 LJ 입자들을 시뮬레이션 하면 상대적으로 dense phase와 dilute phase로 상분리 현상이 일어나게 된다. 상분리 현상의 첫 번째 단계를 핵 생성 (nucleation) 이라고 한다. 본 연구에서는 Brownian Dynamics (BD) Simulation과 Molecular Dynamics (MD) Simulation을 이용하여 상평형 그림을 구하고 초기에 일어나는 LJ 입자들의 nucleation rates를 구하였다.

• Journal of Powder Materials
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• v.22 no.4
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• pp.247-253
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• 2015

The sintering mechanisms of nanoscale copper powders have been investigated. A molecular dynamics (MD) simulation with the embedded-atom method (EAM) was employed for these simulations. The dimensional changes for initial-stage sintering such as characteristic lengths, neck growth, and neck angle were calculated to understand the densification behavior of copper nano-powders. Factors affecting sintering such as the temperature, powder size, and crystalline misalignment between adjacent powders have also been studied. These results could provide information of setting the processing cycles and material designs applicable to nano-powders. In addition, it is expected that MD simulation will be a foundation for the multi-scale modeling in sintering process.

• Journal of the Korean Vacuum Society
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• v.4 no.4
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• pp.367-372
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• 1995

We investigate the Au(001) surface reconstruction, numerically, by Molecular Dynamics (MD) simulation. We find that the top-most layer of Au(001) surface is reconstructed to a contracted hexagonal face, and relaxed about 0.05$\AA$ upward at room temperature. The contraction ratio with respect to a unreconstructed Au(111) surface is about 3.5%. The hexagonal layer is slightly distorted and buckled. The surface corrugation is found to be about 0.28$\AA$ on average. In our earlier work we have predicted the in-plane orientation of the reconsturcted layer to be either $0^{\circ}$ or $0.7^{\circ}$ depending on the size of the cluster. However, we find only $0.0^{\circ}$ in this simulation because the size of the cluster correspoding to the $0.7^{\circ}$ orientation is larger than the current limitation of MD simulation. These findings are in good agreement with experimental results.

• Bulletin of the Korean Chemical Society
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• v.18 no.5
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• pp.501-509
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• 1997

In recent papers[Bull. Kor. Chem. Soc. 1996, 17, 735; ibid 1997, 18, 478] we reported results of molecular dynamics (MD) simulations for the thermodynamic, structural, and dynamic properties of liquid normal alkanes, from n-butane to n-heptadecane, using three different models. Two of the three classes of models are collapsed atomic models while the third class is an atomistically detailed model. In the present paper we present results of MD simulations for the corresponding properties of liquid branched-chain alkanes using the same models. The thermodynamic property reflects that the intermolecular interactions become weaker as the shape of the molecule tends to approach that of a sphere and the surface area decreases with branching. Not like observed in the straight-chain alkanes, the structural properties of model Ⅲ from the site-site radial distribution function, the distribution functions of the average end-to-end distance and the root-mean-squared radii of gyration are not much different from those of models Ⅰ and Ⅱ. The branching effect on the self diffusion of liquid alkanes is well predicted from our MD simulation results but not on the viscosity and thermal conductivity.

• Bulletin of the Korean Chemical Society
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• v.19 no.10
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• pp.1068-1072
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• 1998

We present results of molecular dynamic (MD) simulations for the segmental motion of liquid n-butane as the base case for a consistent study for conformational transition from one rotational isomeric state to another in long chains of liquid n-alkanes. The behavior of the hazard plots for n-butane obtained from our MD simulations are compared with that for n-butane of Brownian dynamics study. The MD results for the conformational transition of n-butane by a Poisson process form the total first passage times are different from those from the separate t-g and g-t first passage times. This poor agreement is probably due to the failure of the detailed balance between the fractions of trans and gauche. The enhancement of the transitions t-g and g-t at short time regions are also discussed.

• Journal of Integrative Natural Science
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• v.13 no.4
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• pp.170-180
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• 2020

Abnormal regulation, hyperphosphorylation, and aggregation of the tau protein are the hallmark of several types of dementia, including Alzheimer's Disease. Increased activity of Glycogen Synthase Kinase-3β (GSK-3β) in the Central Nervous System (CNS), increased the tau hyperphosphorylation and caused the neurofibrillary tangles (NFTs) formation in the brain cells. Over the last two decades, numerous adenosine triphosphate (ATP) competitive inhibitors have been discovered that show inhibitory activity against GSK-3β. But these compounds exhibited off-target effects which motivated researchers to find new GSK-3β inhibitors. In the present study, we have collected the dataset of 31 C-Glycosylflavones derivatives that showed inhibitory activity against GSK-3β. Among the dataset, the most active compound was docked with the GSK-3β and molecular dynamics (MD) simulation was performed for 50 ns. Based on the 50 ns MD pose of the most active compound, the other dataset compounds were sketched, minimized, and aligned. The 3D-QSAR based Comparative Molecular Field Analysis (CoMFA) model was developed, which showed a reasonable value of q2=0.664 and r2=0.920. The contour maps generated based on the CoMFA model elaborated on the favorable substitutions at the R2 position. This study could assist in the future development of new GSK-3β inhibitors.