Multi-Scale simulation framework for solid-liquid interface고체-액체 계면을 위한 멀티스케일 시뮬레이션 방법론 : 에너지 및 환경 응용 연구

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dc.contributor.advisorKim, Hyungjun-
dc.contributor.advisor김형준-
dc.contributor.authorLim, Hyung-Kyu-
dc.contributor.author임형규-
dc.date.accessioned2018-05-23T19:30:55Z-
dc.date.available2018-05-23T19:30:55Z-
dc.date.issued2017-
dc.identifier.urihttp://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=675601&flag=dissertationen_US
dc.identifier.urihttp://hdl.handle.net/10203/241617-
dc.description학위논문(박사) - 한국과학기술원 : EEWS대학원, 2017.2,[xi, 136 p. :]-
dc.description.abstractThe solid-liquid interface is a core physico-chemical component existed in any heterogeneous reaction systems related with energy and environmental applications. Although it is widely used in various applications, the elucidation of physico-chemical properties in interface region is practically difficult. From the recent rapid advances in computational hardware and software, the first-principle quantum mechanics method which handles precise electronic structures and the molecular mechanics method which handles realistic dynamic behaviors of molecular system, are actively used in various research fields. Especially, the multi-scale simulation framework which utilizes both quantum and molecular mechanics methods is a useful tool to analyze the complex solid-liquid interface system. In this thesis, we study various solid-liquid interface systems such as $CO_2$ capture/conversion and electrical double layer capacitor by using general and own-developed multi-scale simulation frameworks.-
dc.languageeng-
dc.publisher한국과학기술원-
dc.subjectElectrical double layer-
dc.subjectDensity functional theory-
dc.subjectMolecular dynamics-
dc.subjectMulti-scale simulation-
dc.subject전기이중층-
dc.subject이산화탄소-
dc.subject밀도범함수이론-
dc.subject분자동역학-
dc.subject멀티스케일 시뮬레이션-
dc.titleMulti-Scale simulation framework for solid-liquid interface-
dc.title.alternative고체-액체 계면을 위한 멀티스케일 시뮬레이션 방법론 : 에너지 및 환경 응용 연구-
dc.typeThesis(Ph.D)-
dc.identifier.CNRN325007-
dc.description.department한국과학기술원 :EEWS대학원,-
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EEW-Theses_Ph.D.(박사논문)
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