[原分所] IAMS Lecture Announcement on Oct 3, 2:00pm (Dr. Yuki Nagata) & 3:30pm (Prof. Haw Yang)
消息來源：中研院原分所
截止日期：2013-10-03
IAMS Lecture Announcement 中研院原分所演講公告
Title: On the Structure and Dynamics at the Water-vapor Interface: A Simulation Study
Speaker: Dr. Yuki Nagata (Dept. of Molecular Spectroscopy, Max-Planck Inst. for Polymer Research, Germany)
Time: 2:00PM, October 3 (Thursday)
Place: Dr. Poe Lecture Hall, IAMS (本所浦大邦講堂 臺大校園內)
Contact: Dr. Kaito Takahashi 高橋開人博士
Abstract: Interfaces of liquid water play a critical role in a wide variety of processes that occur in biology, technology, and the environment. Many macroscopic observations clarify that the properties of liquid water interfaces significantly differ from those of the bulk liquid. The structure and dynamics of both bulk and interfacial water is characterized by the hydrogen bond network. For understanding the hydrogen bond strength, nuclear quantum effect is a central issue. Isotopic substitution of water has provided an indispensable tool for studying nuclear quantum effects on water properties, structure, and dynamics. Using combined path integral molecular dynamics simulation and experimental approaches, we demonstrate that the bond orientation of water at the water-vapor interface depends markedly on the water isotope (H-D) composition. We will discuss how the intramolecular symmetry breaking in HDO affects the bonds preferably orient down towards the bulk water, whereas the OH bond tends to orient up into the vapor phase. [1]
After understanding the nature of the nuclear quantum effects, we will focus on the practical use of the isotopically diluted water for monitoring the vibrational energy transfer; The HDO water molecule is used for decoupling the OH stretching mode to the HOH bending overtone mode, slowing down the energy transfer process. [2,3] We will show a novel simulation methodology to monitor the vibrational energy relaxation without using the explicit external field, which is ideal for simulating the vibrational energy relaxation in the ab initio molecular dynamics with periodic boundary conditions. [4] We will discuss the ab initio molecular dynamics prediction for the vibrational energy relaxation as well as the spectral diffusions.
Reference:
[1] Y. Nagata, R. E. Pool, E. H. G. Backus, and M. Bonn, Phys. Rev. Lett. 109, 226101 (2012).
[2] C.-S. Heish, K. R. Campen, M. Okuno, E. H. G. Backus, Y. Nagata, and M. Bonn, Proc. Natl. Acad. Sci. accepted.
[3] Y. Nagata, C.-S. Heish, T. Hasegawa, J. Voll, E. H. G. Backus, and M. Bonn, J. Phys. Chem. Lett. 4, 1872 (2013).
[4] Y. Nagata, S. Yoshimune, and C.-S. Heish, in preparation.
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IAMS Lecture Announcement
中研院原分所演講公告
Title: Real-Time 3D Target Locking: Spectroscopy, Manipulation, and Imaging
Speaker: Prof. Haw Yang (Dept. of Chemistry, Princeton Univ. USA)
Time: 3:30PM, October 3 (Thursday)
Place: Dr. Poe Lecture Hall, IAMS (本所浦大邦講堂 臺大校園內)
Contact: Dr. Kaito Takahashi 高橋開人博士
Abstract: We discuss a new experimental method that allows locking a nanoscale target at the focus of a microscope objective and tracing the target’s 3D motion in real time with 10-µs time resolution and 10-nm localization precision in all three dimensions. We show how spectroscopy can be performed on a freely moving gold nanoparticle, to reveal the shape anisotropy of the nanoparticle. Beyond passive tracking and spectroscopy, we discuss how one can utilize thermal fluctuations for purposeful work — photon nudging — driving a Janus particle like a submarine. Finally, if time permits, we will discuss how the technology enables new imaging modalities, making it possible to uncover the life stages of a virus-like particle entering a live cell.
Title: On the Structure and Dynamics at the Water-vapor Interface: A Simulation Study
Speaker: Dr. Yuki Nagata (Dept. of Molecular Spectroscopy, Max-Planck Inst. for Polymer Research, Germany)
Time: 2:00PM, October 3 (Thursday)
Place: Dr. Poe Lecture Hall, IAMS (本所浦大邦講堂 臺大校園內)
Contact: Dr. Kaito Takahashi 高橋開人博士
Abstract: Interfaces of liquid water play a critical role in a wide variety of processes that occur in biology, technology, and the environment. Many macroscopic observations clarify that the properties of liquid water interfaces significantly differ from those of the bulk liquid. The structure and dynamics of both bulk and interfacial water is characterized by the hydrogen bond network. For understanding the hydrogen bond strength, nuclear quantum effect is a central issue. Isotopic substitution of water has provided an indispensable tool for studying nuclear quantum effects on water properties, structure, and dynamics. Using combined path integral molecular dynamics simulation and experimental approaches, we demonstrate that the bond orientation of water at the water-vapor interface depends markedly on the water isotope (H-D) composition. We will discuss how the intramolecular symmetry breaking in HDO affects the bonds preferably orient down towards the bulk water, whereas the OH bond tends to orient up into the vapor phase. [1]
After understanding the nature of the nuclear quantum effects, we will focus on the practical use of the isotopically diluted water for monitoring the vibrational energy transfer; The HDO water molecule is used for decoupling the OH stretching mode to the HOH bending overtone mode, slowing down the energy transfer process. [2,3] We will show a novel simulation methodology to monitor the vibrational energy relaxation without using the explicit external field, which is ideal for simulating the vibrational energy relaxation in the ab initio molecular dynamics with periodic boundary conditions. [4] We will discuss the ab initio molecular dynamics prediction for the vibrational energy relaxation as well as the spectral diffusions.
Reference:
[1] Y. Nagata, R. E. Pool, E. H. G. Backus, and M. Bonn, Phys. Rev. Lett. 109, 226101 (2012).
[2] C.-S. Heish, K. R. Campen, M. Okuno, E. H. G. Backus, Y. Nagata, and M. Bonn, Proc. Natl. Acad. Sci. accepted.
[3] Y. Nagata, C.-S. Heish, T. Hasegawa, J. Voll, E. H. G. Backus, and M. Bonn, J. Phys. Chem. Lett. 4, 1872 (2013).
[4] Y. Nagata, S. Yoshimune, and C.-S. Heish, in preparation.
----------------------------------------------------------------------------------------------------------------------------------------------------------
IAMS Lecture Announcement
中研院原分所演講公告
Title: Real-Time 3D Target Locking: Spectroscopy, Manipulation, and Imaging
Speaker: Prof. Haw Yang (Dept. of Chemistry, Princeton Univ. USA)
Time: 3:30PM, October 3 (Thursday)
Place: Dr. Poe Lecture Hall, IAMS (本所浦大邦講堂 臺大校園內)
Contact: Dr. Kaito Takahashi 高橋開人博士
Abstract: We discuss a new experimental method that allows locking a nanoscale target at the focus of a microscope objective and tracing the target’s 3D motion in real time with 10-µs time resolution and 10-nm localization precision in all three dimensions. We show how spectroscopy can be performed on a freely moving gold nanoparticle, to reveal the shape anisotropy of the nanoparticle. Beyond passive tracking and spectroscopy, we discuss how one can utilize thermal fluctuations for purposeful work — photon nudging — driving a Janus particle like a submarine. Finally, if time permits, we will discuss how the technology enables new imaging modalities, making it possible to uncover the life stages of a virus-like particle entering a live cell.