Polarization-density-based electron density modeling of metal surfaces = 편극 밀도에 기반한 금속 표면의 전자 밀도 모형화

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Describing a metal-solution interface is one of the major interests in many applications, for example, energy storage devices, catalysts, and therapeutics. For the adsorption of biomolecules with considerable dipole moments the surface polarization is not negligible. However, the consideration of polarization effects at metal surfaces requires quantum mechanical calculations, which demand high computational costs. In this work, we developed a method to create an electron density map of a metal surface by employing the concept of polarization density. Based on the results from density functional theory (DFT) methods, we pre-defined a polarizability tensor field on a rectangular real-space grid. The polarizability tensor field adequately describes polarization density, electron density, and electrostatic stabilization energy induced by an external charge close to the metal surface. The advantage of our method is that we can get a map of electron density without repetitive quantum mechanical calculations. Therefore, the method we suggested readily extends to introduce polarization effects to molecular dynamics simulations of metal-solution interfaces, with minimal extra computational costs.
Advisors
Kim, Hyungjunresearcher김형준researcher
Description
한국과학기술원 :EEWS대학원,
Publisher
한국과학기술원
Issue Date
2019
Identifier
325007
Language
eng
Description

학위논문(석사) - 한국과학기술원 : EEWS대학원, 2019.2,[vi, 42 p. :]

Keywords

metal surfaces▼apolarization effects▼aimage charge▼abiointerfaces▼abiomolecular adsorption▼amolecular modeling; 금속 표면▼a편극 효과▼a영상 전하▼a생체 계면▼a생체 분자 흡착▼a분자 모형화

URI
http://hdl.handle.net/10203/264195
Link
http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=842980&flag=dissertation
Appears in Collection
EEW-Theses_Master(석사논문)
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