• Optical Science and Technology
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• v.8 no.3
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• pp.10-17
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• 2004

화학 반응은 원자나 분자가 서로 작용하여 결합이 분해되거나 생성되는 동적인 과정이다. 일반적으로 이러한 동적인 과정은 매우 빠른 시간 내에 일어나기 때문에 (보통수 펨토초에서 수 피코초 내에 일어난다) 화학 반응 도중에 나타나는 중간체(transient structure)의 구조 변화나 분자의 움직임을 실시간으로 잡기 위해서는 매우 높은 시간 분해능이 필요하다. 이러한 중간체의 구조 동역학(structural dynamics)은 그 대상이 되는 분자의 화학적/생물적 기능에 매우 중요한 정보를 제공하기 때문에 실시간 분자 동역학 연구는 복잡한 화학적/생물적 시스템의 메커니즘 규명 연구에 필수적이라고 할 수 있다. (중략)

• Proceeding of EDISON Challenge
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• 2014.03a
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• pp.359-370
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• 2014

두 가지 서로 다른 원소를 포함한 나노 크기의 금속클러스터가 여러 화학반응의 효과적인 촉매로 각광받고 있다. 그래서 본 연구에서는 분자동역학을 이용하여 48개로 구성된 Au-Pd 나노 금속 클러스터의 다양한 구조와 상전이 현상을 살펴보고자 한다.

• 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.

• Polymer(Korea)
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• v.35 no.3
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• pp.196-202
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• 2011

The cure kinetics of a bisphenol A epoxy resin and polyoxypropylene diamine curing agent system are investigated in both dynamic and isothermal conditions by differential scanning calorimetry (DSC). In dynamic experiments, the shift of exothermic peaks obtained at different heating rates is used to obtain activation energy of overall cure reaction based on the methods of Ozawa and Kissinger. Isothermal DSC data at different temperatures are fitted to an autocatalytic Kamal kinetic model. The kinetic model is in a good agreement with the experimental data in the initial stage of cure. A diffusion effect is incorporated to describe the later stage of cure, predicting the cure kinetics over the whole range of curing process. Also, dynamic mechanical analysis is performed to evaluate the storage modulus and average molecular weight between crosslinkages.

• Applied Chemistry for Engineering
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• v.9 no.7
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• pp.1079-1084
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• 1998

Reaction kinetics between 4,4'-dihexyl methane diisocyanate($H_{12}MDI$) and n-hexanol in toluene with dibutyltin dilaurate(DBTDL) as catalyst was studied by experimental measurements and mathematical modeling. Experiments were carried out at various temperatures, catalyst concentrations and [NCO]/[OH] ratios, and the reaction kinetics were described by two second-order reactions, the one between NCO and OH leading to urethane and the other between urethane and NCO leading to allophanate. The rate constants were estimated by the Runge-Kutta 4th-order method. Experiments and mathematical simulations showed a good agreement for various experimental conditions. The [allophanate]/[urethane] ratios at 90% conversion of initial NCO were estimated to be over 20% for most conditions employed in the present study, indicating that allophanate formation might significantly affect the properties of urethane polymers.

• Applied Chemistry for Engineering
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• v.18 no.6
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• pp.643-649
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• 2007

Lipase-catalyzed esterification of structural butanol isomers and n-butyric acid was investigated in supercritical carbon dioxide. The experiments were performed in a high pressure cell for 5 hrs with a stirring rate of 150 rpm at 323.15 K and 130 bar. The Candida Antarctica lipase B (CALB) was used in whole system as a catalyst. The experimental results were analyzed by GC-FID using a INNOWax capillary column. The conversion yield and the tendency of the esterification in supercritical carbon dioxide were compared with estimated results by molecular dynamics simulation. Based on the Ping-Pong Bi-Bi mechanism with competitive inhibition, each step of the reaction was optimized; using this result the transition state was predicted. Conformational preference of isomers was also analyzed using molecular dynamics simulations. This kind of approach will be further extended to the prediction of enzyme-catalyzed reactions using computers.

• Journal for History of Mathematics
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• v.26 no.2_3
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• pp.197-210
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• 2013

The late 18C Malthus studied population growth for the first time, Verhulst the logistic model in 19C and, after that, the study of the predation competition between two species resulted in the appearance of Lotka-Volterra model and modified model supported by Gause's experiment with bacteria. Instable coexistence equilibrium being found, Solomon and Holling proposed functional and numerical response considering limited abilities of predator on prey, which applied to Lotka Volterra model. Nicholson and Baily, considering the predation between host and parasitoid in discrete time, made a model. In 20C there were developed various models of disease dynamics with the help of mathematics and real data and named SIS, SIR or SEIR on the basis of dynamical phenomena.

• Journal of Korea Water Resources Association
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• v.54 no.6
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• pp.407-418
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• 2021

In this study, the two-dimensional flow model, Nays2DH, and driftwood dynamics model were combined to analyze the flow and driftwood behavior depending on the characteristics of the inflow of driftwood and the length of the driftwood stem. In particular, the Dashpot-spring model was added to the driftwood dynamics model to simulate the collision motion of the driftwood, and the wood jam characteristics by the collision of the driftwood were compared. As a result of the simulation, the pass rate of the obstacle section, the travel distance of wood jam, and the mean position of the wood pieces were respondent sensitively by the length of the driftwood stem, but the cohort size of the driftwood supply was insignificant excepting for the pass rate. Through this study, we could understand the interaction between hydraulic structures and driftwood, and through this, it is believed that it will be helpful in establishing a durable maintenance plan for hydraulic structures by predicting the transport and jam formation phenomena of driftwood in advance.

• Journal of the Korean Society of Propulsion Engineers
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• v.19 no.6
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• pp.54-63
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• 2015

We present a microscopic understanding of the chemical erosion due to combustion product on the nozzle throat using molecular dynamics simulations. The present erosion process consists of molecule-addition step and equilibrium step. First, either $CO_2$ or $H_2O$ are introduced into the system with high velocity to provoke the collision with graphite surface. Then, the equilibrium simulation is followed. The collision-included dissociation and its influence on the erosion is emphasized and the present molecular observations are compared with the macroscopic chemical reaction model.

• Journal of the Korean Society for Aeronautical & Space Sciences
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• v.32 no.5
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• pp.97-103
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• 2004

Nowadays, many kinds of research for airship are studying with increasing of interests of airship. But these are far from perfect. The data acquisition from the actual flight test has lots of difficulties because of the characteristics from the slow dynamic response and high sensitivity for external environment. In this paper, through the actual flight test, appropriateness of the mathematical dynamic model applied here was verified by comparing the test data with simulation data in same control conditions.