서지주요정보
흡착현상에서 나타나는 리아프노프 불안정성 연구와 분자 동역학적 결과 분석 = Study of molecular dynamics and lyapunov instability in surface adsorption
서명 / 저자 흡착현상에서 나타나는 리아프노프 불안정성 연구와 분자 동역학적 결과 분석 = Study of molecular dynamics and lyapunov instability in surface adsorption / 조현진.
발행사항 [대전 : 한국과학기술원, 2002].
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등록번호

8012738

소장위치/청구기호

학술문화관(문화관) 보존서고

MCH 02026

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초록정보

Microcanonical molecular dynamics(MD) simulations for simple fluids with shifted Lennard-Jones potential have been carried out. The fluids system is confined between two solid surfaces with a distance of few molecular diameter. Therefore, the system is periodic in x and y directions and confined by an external wall along z direction. Various results are obtained depending on equilibrium property appeared in different conditions, e.g, size of the cell, number of particles and temperature, etc. Specially, we focused on the systematic change of the phenomena with varing temperature, density of the system and potential energy strength. We observe the adsorption phenomenon by density profile. Next we developed a molecular dynamics method to evaluate the full Lyapunov spectrum for fluids confined between walls. From these data, we observed the instability of the dynamics associated with adsorption process and the phase transition. Lyapunov exponents essentially provides a connection between the thermodynamics and dynamical behavior of confined system. The simulation presented here will be extend to the system with tight pores to study the fluid structure and its transport.

서지기타정보

서지기타정보
청구기호 {MCH 02026
형태사항 viii, 48 p. : 삽화 ; 26 cm
언어 한국어
일반주기 저자명의 영문표기 : Hyun-Jin Cho
지도교수의 한글표기 : 이억균
지도교수의 영문표기 : Eok-Kyun Lee
학위논문 학위논문(석사) - 한국과학기술원 : 화학과,
서지주기 참고문헌 : p. 45-46
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