• Prospectives of Industrial Chemistry
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• v.23 no.1
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• pp.42-54
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• 2020

계속적인 충·방전이 가능하여 반영구적으로 사용이 가능한 2차 전지는 친환경 소재로 주목받고 있으며, 노트북 컴퓨터와 휴대전화, 캠코더 등 소형 전자기기뿐만 아니라 전기자동차의 핵심소재이다. 전기자동차 시장의 성장과 더불어 중대형 에너지 저장용 2차 전지 시장의 규모는 더욱 확대되고 있어 관련된 소재의 개발 경쟁과 관심이 날이 갈수록 뜨거워지고 있다. 따라서 소재개발 측면에서 2차 전지 핵심 소재의 물성 발현의 원리 등을 이해하고 최적 소재 설계를 위해서는 원자 레벨에서의 소재 설계 접근법이 필요하다. 따라서 실험적인 연구가 어려운 부분과 원자단위에서의 물질 현상에 대한 이해 그리고 연구 개발의 효율성 증진을 위해서 전산재료과학(computational materials science) 기술이 광범위하게 활용될 수 있다. 본 기고문에서는 리튬이온전지에서의 전극 소재에 대한 전산재료모사의 활용과 연구동향에 대하여 소개하고자 한다.

• Bulletin of the Korean Chemical Society
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• v.23 no.1
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• pp.103-106
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• 2002

A new reaction mechanism is proposed for the reaction of thianthrene cation radical perchlorate $(Th^{+{\cdot}}CIO_4^-}$ and tert-butyl peroxide in acetonitrile at room temperature on the basis of experimental and theoretical results. Rapid C-O bond rupture instead of O-O bond cleavage was observed by a good peroxy radical trapping agent, thianthrene cation radical. Products were N-tert-butyl acetamide, thianthrene 5-oxide (ThO), thianthrene 5,5-dioxide $(SSO_2)$, and thianthrene (Th). Thianthrene 5,10-dioxide (SOSO) was not obtained. A comparative computational study of the cation radical of tert-butyl peroxide is made by using B3LYP and CBS-4. The computational results are helpful to explain the reaction mechanism.

• Journal of Photoscience
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• v.10 no.1
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• pp.165-173
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• 2003

m-Phenylene-linked biscarbenes, bisnitrenes and carbenonitrenes can be formed photochemically from appropriate nitrogenous precursors. Generation of such reactive intermediates under matrix-isolation conditions allows for their characterization by spectroscopic techniques such as ESR, UV /vis and IR. The latter method is also useful in characterizing secondary products derived from these reactive intermediates. Computational chemistry methods complement experimental IR data, aiding, thus, in identification of such compounds. In addition electronic structure calculations help in developing qualitative and semi-quantitative models, which can be useful in predicting ground-state multiplicities. The parent systems of m-phenylene-linked carbenes and nitrenes have high-spin ground states, but a switching to lower multiplicity can be achieved by chemical substitution. The ground state and various low-lying excited states of m-phenylenecarbenonitrenes can be reasonably approximated by simple valence-bond depictions. Finally, m-phenylenecarbenonitrenes are photoreactive in the inert matrix isomerizing to cyclopropene derivatives.

• Proceedings of the Korean Society of Computer Information Conference
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• 2014.07a
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• pp.455-456
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• 2014

본 연구에서는 예비교사가 학교 현장에서 적용할 수 있는 STEAM 수업 프로그램 개발을 위한 역량을 기르기 위한 수업을 개발하였다. 오픈소스와 CT (Computational Thinking)를 활용하여 팀별 프로젝트 (아두이노 및 스크래치 활용)를 진행하는 방식의 STEAM 교육을 통해 학생들의 창의성을 기를 수 있도록 수업내용을 구성하고 시범운영하였다. 이 수업을 통해 예비교사들은 다양한 학문 분야에서의 문제해결능력이 서로 밀접하게 연관되어 있음을 이해하고, 융합인재를 길러나갈 수 있는 역량을 기르게 될 것이다.

• Advances in nano research
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• v.15 no.1
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• pp.35-48
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• 2023

Nanoparticles are known for their outstanding properties such as particle size, surface area, optical and electrical properties. These properties have significantly boasted their applications in various surface phenomena. In this work, calcium oxide nanoparticles were synthesized from periwinkle shells as an approach towards waste management through resource recovery. The sol gel method was used for the synthesis. The nanoparticles were characterized using X-Ray diffractometer (XRD), Fourier Transformed Infra-Red Spectrophotometer (FTIR), Brunauer Emmett Teller (BET), scanning electron microscopy (SEM), transmission electron microscopy (TEM) and ultra violet visible spectrophotometer (UV-visible). While DLS and SEM underestimate the particle diameter, the BET analysis reveals surface area of 138.998 m²/g, pore volume = 0.167 m³/g and pore diameter of 2.47 nm. The nanoparticles were also employed as an adsorbent for the purification of dye (methyl orange) contaminated water. The adsorbent showed excellent removal efficiency (up to 97 %) for the dye through the mechanism of physical adsorption. The adsorption of the dye fitted the Langmuir and Temkin models. Analysis of FTIR spectrum after adsorption complemented with computational chemistry modelling to reveal the imine nitrogen group as the site for the adsorption of the dye unto the nanomaterials. The synthesized nanomaterials have an average particle size of 24 nm, showed a unique XRD peak and is thermally and mechanically stable within the investigated temperature range (30 to 70 ℃).

• Bulletin of the Korean Chemical Society
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• v.28 no.10
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• pp.1867-1870
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• 2007

• 한국전산유체공학회:학술대회논문집
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• 2003.10a
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• pp.52-53
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• 2003

• Bulletin of the Korean Chemical Society
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• v.30 no.12
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• pp.3131-3132
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• 2009

• Bulletin of the Korean Chemical Society
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• v.29 no.2
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• pp.363-371
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• 2008

As a computational method for the discovery of the effective agonists for PPARd, we address the usefulness of molecular dynamics free energy (MDFE) simulation with explicit solvent in terms of the accuracy and the computing cost. For this purpose, we establish an efficient computational protocol of thermodynamic integration (TI) that is superior to free energy perturbation (FEP) method in parallel computing environment. Using this protocol, the relative binding affinities of GW501516 and its derivatives for PPARd are calculated. The accuracy of our protocol was evaluated in two steps. First, we devise a thermodynamic cycle to calculate the absolute and relative hydration free energies of test molecules. This allows a self-consistent check for the accuracy of the calculation protocol. Second, the calculated relative binding affinities of the selected ligands are compared with experimental IC50 values. The average deviation of the calculated binding free energies from the experimental results amounts at the most to 1 kcal/mol. The computational efficiency of current protocol is also assessed by comparing its execution times with those of the sequential version of the TI protocol. The results show that the calculation can be accelerated by 4 times when compared to the sequential run. Based on the calculations with the parallel computational protocol, a new potential agonist of GW501516 derivative is proposed.

• Proceedings of the Korean Institute of Information and Commucation Sciences Conference
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• 2011.10a
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• pp.466-469
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• 2011

Recently, a new theoretical and methodological approach for computational science is becoming more and more popular for analyzing and solving scientific problems in various scientific disciplines such as Computational fluid dynamics, Chemistry, Physics, Structural Dynamics, Computational Design and applied research. Computational science is a field of study concerned with constructing mathematical models and quantitative analysis techniques and using large computing resources to solve the problems which are difficult to approach in a physical experimentally. In this paper, we present R&D of EDISON open integration platform that allows anyone like professors, researchers, industrial workers, students etc to upload their advanced research result such as simulation SW to use and share based on the cyber infrastructure of supercomputer and network. EDISON platform, which consists of 3 tiers (EDISON application framework, EDISON middleware, and EDISON infra resources) provides Web portal for education and research in 5 areas (CFD, Chemistry, Physics, Structural Dynamics, Computational Design) and user service.