[논문]계산과학플랫폼 기반 온라인 양자화학 실험 환경 개발

전인호; 온누리; 권예진; 서정현; 이종숙

doi:10.7472/jksii.2020.21.5.97

계산과학플랫폼 기반 온라인 양자화학 실험 환경 개발
Development of Online Quantum Chemistry Experiment Environment Based on Computational Science Platform 원문보기

Journal of Internet Computing and Services = 인터넷정보학회논문지, v.21 no.5, 2020년, pp.97 - 107

전인호 (Div. of National Supercomputing, Korea Institute of Science and Technology Information (KISTI)) , 온누리 (Div. of National Supercomputing, Korea Institute of Science and Technology Information (KISTI)) , 권예진 (Div. of National Supercomputing, Korea Institute of Science and Technology Information (KISTI)) , 서정현 (Div. of National Supercomputing, Korea Institute of Science and Technology Information (KISTI)) , 이종숙 (Div. of National Supercomputing, Korea Institute of Science and Technology Information (KISTI))

Abstract ▼ AI-Helper

This paper introduces an online experiment environment based on a computational science platform that can be used for various purposes ranging from basic education to quantum chemistry and professional quantum chemistry research. The simulation environment was constructed using a simulation workbench and simulation workflow, which are execution environment services of Science App provided by the computational science platform. We developed an environment in which learners can learn independently without an instructor by selecting experiment topics that can be used in various areas of chemistry, and offering the learning materials of the topics in a form of e-learning content that includes theory and simulation exercises. To verify the superiority of the proposed system, it was compared with WebMO, a state-of-the-art web-based quantum chemistry simulation service.

주제어

표/그림 (13)

표 (Table 1) List of quantum chemistry and solid-state physics software
그림 (Figure 1) Architecture of computational science platform and major web services
표 (Table 2) List of quantum 3.1 Workbench chemistry SW
그림 (Figure 2) Compare Text Input and SDE Input
그림 (Figure 3) Web-based 3D molecular editor(KMol)
그림 (Figure 4) Menu of the Orbital Viewer
그림 (Figure 5) Execution screen of the Orbital Viewer
그림 (Figure 6) Quantum chemistry MOOC contents
그림 (Figure 7) Use Cases : Chemical Bond
그림 (Figure 8) Use Cases : Molecular Orbital
표 (Table 3) List of quantum chemistry education contents for online experiment environment
그림 (Figure 9) Use Cases : UV-Visible Spectroscopy
표 (Table 4) Compare web-based quantum chemical simulation services

AI 본문요약
AI-Helper

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제안 방법

In addition, the proposed service provides computing resources for various research purposes by providing up to eight CPUs that can be used simultaneously and a maximum execution time of 120 h. In addition, the proposed service features a workflow, which is not provided by WebMo, and it enhances the user convenience by providing e-learning video content for the experiments.
To help the users understand the molecular orbitals (MO), we constructed an exercise for calculating the orbital energy and structure of benzene using the extended Hückel theory (EHT) and density function theory (DFT).

이론/모형

To construct an online quantum chemistry experiment environment, Science App, which is offered by the EDISON computational chemistry webpage, was used. Table 2 summarizes the Science App used in this study.
First, high-quality quantum chemistry software should be used. To fulfill this, we used the ACE-Molecule package, which is a quantum chemistry software package developed at KAIST. Second, an easy and convenient interface should be provided to the users.

참고문헌 (25)

Seokmin Shin, et al. "Development and Application of Simulation Software for Education and Research in Computational Chemistry", Final Report, July 2017.
Hoon Ryu, Junglok Yu, Du seok Jin, Jun-Hyung Lee, Dukyun Nam, Jong-Suk Ruth Lee, Kumwon Cho, Heejung Byun, and Ok-Hwan Byeon, "EDISON Science Gateway: A Cyber-Environment for Domain-Neutral Scientific Computing", IEICE Transactions 97-D, Vol.8, pp.1953-1964, 2014.
EDISON (EDucation-research Integration through Simulation On the Net, https://www.edison.re.kr)
EDISON-CHEM (https://chem.edison.re.kr)
Young Kyoon Suh, "Construction and Service of a Web-based Cyber-learning Platform for the Computational Science and Engineering Community in Korea", Journal of Internet Computing and Services Vol. 17, No. 4, pp. 115-126, Aug. 2016. https://doi.org/10.7472/jksii.2016.17.4.115

원문보기 상세보기
Inho Jeon et al., "Construction and Service of a Webbased Simulation software management system for the Computational Science and Engineering", Journal of Internet Computing and Services Vol. 18, No. 4, pp. 99-108, Aug. 2017. https://doi.org/10.7472/jksii.2017.18.4.99

원문보기 상세보기
Wikipedia, s.v. "List of quantum chemistry and solidstate physics software" last modified May 29, https://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software
Gaussian, https://gaussian.com
Jaguar, https://www.schrodinger.com/jaguar
Q-Chem, www.q-chem.com
GAMESS, https://www.msg.chem.iastate.edu/gamess
ACE-Molecule, https://gitlab.com/aceteam.kaist/ACE-Molecule
WebMO, https://www.webmo.net
Liferay, http://www.liferay.com
Jongsuk R. Lee, et al. "Research and Development (R&D) of the EDISON (EDucation-research Integration through Simulation On the Net) platform and Its User Service on Cyber-Infrastructure", Report of the 2nd (overall 9th) year R&D in the 4th phase, January 2020.
Kwon, Yejin, et al. "Interface Development for Pre and Post processor on EDISON Platform Simulation System." Journal of Internet Computing and Services Vol. 21, No. 1, pp. 103-110, Feb. 2020, https://doi.org/10.7472/jksii.2016.17.4.115

원문보기 상세보기
ACE-Molecule, EDISON SW, https://www.edison.re.kr/scienceappstore/- /scienceapp/KDFT/2-0-3/view
ACE_UV_analysis, EDISON SW, https://www.edison.re.kr/scienceappstore/-/scienceapp/ACE_UV_analysis/1-0-0/view
K-EHT, EDISON SW, https://www.edison.re.kr/scienceappstore/-/scienceapp/K-EHT/1-0-0/view
tdLagChem, EDISON SW, https://www.edison.re.kr/scienceappstore/-/scienceapp/tdLagChem/1-0-0/view
LagChem, EDISON SW, https://www.edison.re.kr/scienceappstore/-/scienceapp/LagChem/1-0-0/view
Shin, Jung-Hun, et al. "Workflow-based Environment and its Use Scenario for the Education of Connective Engineering Simulation", Journal of Engineering Education Research, Vol. 21, Issue 6, pp. 3-12, Nov. 2018
Ngl.js, https://github.com/arose/ngl
JSMol, http://jmol.sourceforge.net
EDISON CHEM e-learning, https://elearning.edison.re.kr/chem

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