• Title/Summary/Keyword: Reactive Force Field

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ENHANCEMENT OF BOBSLEIGH SIMULATION REACTIVE FORCE

  • Ogino, Masatoshi;Taki, Tsuyoshi;Miyazaki, Shinya;Hasegawa, Junichi
    • Proceedings of the Korean Society of Broadcast Engineers Conference
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    • 2009.01a
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    • pp.803-807
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    • 2009
  • The bobsleigh is a winter sport which use a sled to slide down an ice-covered course. There is a big expectation for having a training environment and being able to train year round. At present, training is very limited due to the season or course facilities. A variety of VR (Virtual Reality) equipment has been developed in recent years, and it is beginning to spread. We have also made our contribution in bobsleigh simulation. The reactive force applied in our bobsleigh simulation is much smaller than that of a real bobsleigh. This paper proposes a method to enhance reactive force of bobsleigh simulation in real time. The reactive force is magnified instantly in the physically-based simulation. The Laplacian filter is applied to the sequence of reactive force, this technique is often used in the field of image processing. The simulation is comprised of four large scale surround screens and a 6-D.O.F. (Degree Of Freedom) motion system. We also conducted an experiment with several motion patterns to evaluate the effectiveness of enhancement. The experimental results proved useful in some cases.

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Introduction to Molecular Dynamic Simulation Employing a Reactive Force Field (ReaxFF) for Simulating Chemical Reactions of SiHx Radicals on Si Surfaces

  • Han, Sang-Su
    • Proceedings of the Korean Vacuum Society Conference
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    • 2010.08a
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    • pp.93-93
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    • 2010
  • In this talk, I will introduce a reactive force field (ReaxFF) molecular dynamics (MD) simulation. In contrast to common MD simulations with empirical FFs, we can predict chemical reactions (bond breaking and formation) in large scale systems with the ReaxFF simulation where all of the ReaxFF parameters are from quantum mechanical calculations such as density functional theory to provide high accuracy. Accordingly, the ReaxFF simulation provides both accuracy of quantum mechanical calculations and description of large scale systems of atomistic simulations at the same time. Here, I will first discuss a theory in the ReaxFF including the differences from other empirical FFs, and then show several applications for studying chemical reactions of SiHx radicals on Si surfaces, which is an important issue in Si process.

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Initial oxidation process on viinal Si(001) surface: ReaxFF based on molecular dynamics simulation

  • Yun, Gyeong-Han;Lee, Eung-Gwan;Choe, Hui-Chae;Hwang, Yu-Bin;Yun, Geun-Seop;Kim, Byeong-Hyeon;Jeong, Yong-Jae
    • Proceedings of the Korean Vacuum Society Conference
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    • 2011.02a
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    • pp.300-300
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    • 2011
  • Si oxidation is a key process in developing silicon devices, such as highly integrated metal-oxide-semiconductor (MOS) transistors and antireflection-coating (ARC) on solar cell substrate. Many experimental and theoritical studies have been carried out for elucidating oxidation processes and adsorption structure using ab initio total energy and electronic structure calcultaions. However, the initial oxidation processes at step edge on vicinal Si surface have not been studied using the ReaxFF reactive force field. In this work, strucutural change, charge distribution of oxidized Si throughout the depth from Si surface were observed during oxidation processes on vicinal Si(001) surface inclined by $10.5^{\circ}$ of miscut angle toward [100]. Adsorption energys of step edge and flat terrace were calculated to compare the oxidation reaction at step edge and flat terrace on Si surface.

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Atomistic Investigation of Lithiation Behaviors in Silicon Nanowires: Reactive Molecular Dynamics Simulation

  • Jeong, Hyeon;Ju, Jae-Yong;Jo, Jun-Hyeong;Lee, Gwang-Ryeol;Han, Sang-Su
    • Proceedings of the Korean Vacuum Society Conference
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    • 2014.02a
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    • pp.160.2-160.2
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    • 2014
  • Recently silicon has attracted intense interest as a promising anode material of lithium-ion batteries due to its extremely high capacity of 4200 mA/g (for Li4.2Si) that is much higher than 372 mAh/g (for LiC6) of graphite. However, it seriously suffers from large volume change (even up to 300%) of the electrode upon lithiation, leading to its pulverization or mechanical failure during lithiation/delithiation processes and the rapid capacity fading. To overcome this problem, Si nanowires have been considered. Use of such Si nanowires provides their facile relaxation during lithiation/delithiation without mechanical breaking. To design better Si electrodes, a study to unveil atomic-scale mechanisms involving the volume expansion and the phase transformation upon lithiation is critical. In order to investigate the lithiation mechanism in Si nanowires, we have developed a reactive force field (ReaxFF) for Si-Li systems based on density functional theory calculations. The ReaxFF method provides a highly transferable simulation method for atomistic scale simulation on chemical reactions at the nanosecond and nanometer scale. Molecular dynamics (MD) simulations with the ReaxFF reproduces well experimental anisotropic volume expansion of Si nanowires during lithiation and diffusion behaviors of lithium atoms, indicating that it would be definitely helpful to investigate lithiation mechanism of Si electrodes and then design new Si electrodes.

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Multi-scale Simulation Approach on Lithiation of Silicon Electrodes

  • Jeong, Hyeon;Ju, Jae-Yong;Jo, Jun-Hyeong;Lee, Gwang-Ryeol;Han, Sang-Su
    • Proceedings of the Korean Vacuum Society Conference
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    • 2014.02a
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    • pp.186.2-186.2
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    • 2014
  • 최근 친환경 에너지에 대한 관심이 증폭되면서 리튬이차전지에 대한 연구가 활발히 진행되고 있다. 특히 음극(anode) 물질의 경우 기존의 흑연(graphite)보다 이론적 용량이 약 10배 이상 높은 실리콘(Silicon)에 대한 관심이 매우 높다. 하지만 Si의 경우 리튬 충전거동 시 400% 이상의 부피팽창으로 몇 번의 충전/방전 싸이클(cycle)에 전극이 파괴되는 문제점을 지니고 있다. 이를 극복하기 위해 Si 나노선이 고려되고 있다. 우수한 전극특성을 갖는 Si 소재를 개발하기 위해서는 원자단위에서 Si 나노선의 리튬 충전 메커니즘을 살펴보는 것이 매우 중요하다. 하지만 기존의 시뮬레이션 기법으로는 Si 나노선의 볼륨팽창에 관한 메커니즘과 리튬 충전과정에서의 상변화(결정질에서 비정질) 과정을 설명하기는 기술적으로 매우 힘들다. 고전적인 분자동역학 방법의 경우 실제 나노스케일을 고려할 수 있지만, empirical potential로는 원자들간의 화학반응을 제대로 묘사할 수 없다. 한편 양자역학에 기반을 둔 제일원리방법의 경우 계산의 복잡성으로 현재의 컴퓨터 환경에서는 나노스케일에서 원자들의 동역학적인 거동을 연구하기 매우 힘들다. 우리는 이러한 문제를 해결하기 위해 실제 나노스케일에서 원자간 화학반응을 예측할 수 있는 Si-Li 시스템의 Reactive force field를 개발하였고, 분자동역학 계산방법을 이용하여 Si 나노선의 Li 충전 메커니즘을 규명하였다.

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Reactive molecular dynamics study of very initial dry oxidation of Si(001)

  • Pamungkas, Mauludi Ariesto;Joe, Minwoong;Kim, Byung-Hyun;Kim, Gyu-Bong;Lee, Kwang-Ryeol
    • Proceedings of the Korean Vacuum Society Conference
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    • 2011.02a
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    • pp.325-325
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    • 2011
  • Very initial stage of oxidation process of Si (001) surface at room temperature (300 K) and high temperature (1200 K) was investigated using large scale molecular dynamics simulation. Reactive force field potential [1] was used for the simulation owing to its ability to handle charge variation as well as breaking and forming of bonds associated with the oxidation reaction. The results show that oxygen molecules adsorb dissociatively or otherwise leave the silicon surface. Initial position and orientation of oxygen molecule above the surface play important role in determining final state and time needed to dissociate. At 300 K, continuous transformation of ion $Si^+$ (or suboxide Si2O) to $Si2^+$ (SiO), $Si3^+$ (Si2O3) and finally to $Si4^+$ (SiO2) clearly observed. High temperature silicon surface provide heat energy that enable oxygen atom to penetrate into deeper silicon surface. The heat energy also retards adsorption process. As a result, transformation of ion $Si^+$ is impeded at 1200 K.

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Application of an Electric Field Refrigeration System on Pork Loin during Dry Aging

  • Park, Sin-Young;Kim, Hack-Youn;Choe, Juhui
    • Food Science of Animal Resources
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    • v.39 no.4
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    • pp.668-676
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    • 2019
  • This study aimed to investigate the effect of an electric field refrigeration (EFR) on the quality characteristics of pork loin including dry aging loss, pH, water holding capacity (WHC), cooking loss, color, shear force, thiobarbituric acid reactive substances (TBARS), and microbial growth during dry aging (0, 1, 2, 3, 4, 7, and 9 wk) in comparison with a commercial refrigerator (CR). Total plate counts (TPC) of the CR group approached 8.07 Log CFU/g at 2 wk of dry aging, thus indicating meat spoilage. Cooking loss, lightness, and shear force of EFR were significantly decreased (p<0.05) at subsequent aging weeks in both the EFR and CR. Aging loss, TPC, TBARS levels increased at subsequent aging weeks; however, pH values were not influenced by aging. At the same aging weeks (1 or 2 wk), the EFR group displayed significantly lower values (p<0.05) of aging loss, pH, TPC, and TBARS levels than the CR group. No significant differences in WHC, cooking loss, and shear force was observed until 2 wk of aging between the EFR and CR groups. The present results show that application of the EFR system improves the tenderness, color, and lipid oxidation stability of pork loin and extends its shelf life in comparison with a commercial refrigeration.

A Study of the Etched ZnO Thin Films Surface by Reactive Ion in the Cl2/BCl3/Ar Plasma (Cl2/BCl3/Ar 플라즈마에서 반응성 이온들에 의해 식각된 ZnO 박막 표면 연구)

  • Woo, Jong-Chang;Kim, Chang-Il
    • Journal of the Korean Institute of Electrical and Electronic Material Engineers
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    • v.23 no.10
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    • pp.747-751
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    • 2010
  • In the study, the characteristics of the etched Zinc oxide (ZnO) thin films surface, the etch rate of ZnO thin film in $Cl_2/BCl_3/Ar$ plasma was investigated. The maximum ZnO etch rate of 53 nm/min was obtained for $Cl_2/BCl_3/Ar$=3:16:4 sccm gas mixture. According to the x-ray diffraction (XRD) and atomic force microscopy (AFM), the etched ZnO thin film was investigated to the chemical reaction of the ZnO surface in $Cl_2/BCl_3/Ar$ plasma. The field emission auger electron spectroscopy (FE-AES) analysis showed an elemental analysis from the etched surfaces. According to the etching time, the ZnO thin film of etched was obtained to The AES depth-profile analysis. We used to atomic force microscopy to determine the roughness of the surface. So, the root mean square of ZnO thin film was 17.02 in $Cl_2/BCl_3/Ar$ plasma. Based on these data, the ion-assisted chemical reaction was proposed as the main etch mechanism for the plasmas.

An Research Into The Reactive Safety Action Program for Promoting Aviation Safety Culture

  • Kim, Dae Ho
    • Journal of the Ergonomics Society of Korea
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    • v.35 no.3
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    • pp.165-173
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    • 2016
  • Objective: The objective of this research is to inquire about safety information from the standpoint of its usefulness to suggest the significance of the Reactive Safety Action Program, which serves to promote aviation safety culture. Background: Safety information plays an important role in operating safety programs. Each organization learns lessons from safety information collected from aviation accidents and incidents. When an accident occurs, it is only through safety investigation and a close inquiry on the cause that we can come up with an appropriate countermeasure which would contribute to preventing the recurrence of the same or similar accident. However, the usefulness of safety information produced from unsatisfactory safety investigation is insufficient. Method: This research analyzed the characteristics of aviation accidents, the differences between safety investigations and legal accident investigations in systematic and operative perspectives, and safety culture as a measure to activate reporting systems (compulsory/voluntary). Results: This research defined the investigation scope and processes of safety investigations and legal accident investigations. It also suggested factors such as just culture based on trust, non-punitiveness, confidentiality, the participation of the entire staff through the use of inclusive reporting base, ensuring the independence of the operating organization as a way to promote safety through reporting systems. Conclusion: The organization's effort is the important aspect in obtaining exact and accurate safety information from accidents/incidents. The separate running of SIB (Safety Investigation Board) and AIB (Accident Investigation Board), the systematization of safety information reporting system, and prescribing (legislating) the composition of related organizations are some representative programs. Application: This research inquired experiences that contributed in promoting aviation safety culture in a reactive perspective, and will serve a role in spreading safety culture by enabling the use of application experiences of the aviation field in other domains.

Large-Scale Assembly of Aligned Graphene Nanoribbons with Sub 30-nm Width

  • Kim, Taekyeong
    • Journal of the Korean Chemical Society
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    • v.58 no.6
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    • pp.524-527
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    • 2014
  • We report a simple yet efficient method to assemble large-scale aligned graphene nanoribbons (GNRs) with a width as small as 30 nm. The $V_2O_5$ nanowires (NWs) were aligned on a graphene surface via spraying a solution of the $V_2O_5$ NWs, and the graphene was selectively etched by the reactive ion etching method using the $V_2O_5$ NWs as a shadow mask. This process allowed us to prepare large scale patterns of the aligned GNRs on a $SiO_2$ substrate. The orientation of the aligned and randomly oriented GNRs was compared by the atomic force microscope (AFM) images. We achieved the highly aligned GNRs along the flow direction of the $V_2O_5$ NWs solution. Furthermore, we successfully fabricated a field effect-transistor with the aligned GNRs and measured its electrical properties. Since our method enable to prepare the aligned GNRs over a large area, it should open up new way for the various applications.