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A Minimalist Model of Single Molecule Spectroscopy in a Dynamic Environment Studied by Metadynamics
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  • A Minimalist Model of Single Molecule Spectroscopy in a Dynamic Environment Studied by Metadynamics
  • A Minimalist Model of Single Molecule Spectroscopy in a Dynamic Environment Studied by Metadynamics
저자명
Oh. In-Rok,Lee. Eun-Sang,Jung. Youn-Joon
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2012년|33권 3호|pp.980-986 (7 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

In this paper we develop a minimalist model of single molecule spectroscopy in a dynamic environment. Our model is based upon a lattice system consisting of a probe molecule embedded in an Ising-model like environment. We assume that the probe molecule interacts with the Ising spins via a dipole-dipole potential, and calculate free energy curves and lineshapes of the system. To investigate fluctuation behavior of the system we exploit the metadynamics sampling method. In particular, using the method, we calculate the free energy curve of magnetization of the lattice and that of the transition energy of the probe molecule. Furthermore, we compare efficiencies of three different sampling methods used; unbiased, umbrella, and metadynamics sampling methods. Finally, we explore the lineshape behavior of the probe molecule as the system undergoes a phase transition from a sub-critical and to a super-critical temperature. We show that the transition energy of a probe molecule is broadly distributed due to the heterogeneous, local environments.