title: Crystal structure and encapsulation dynamics of ice II-structured neon hydrate.
abstract: Neon hydrate was synthesized and studied by in situ neutron diffraction at 480 MPa and temperatures ranging from 260 to 70 K. For the first time to our knowledge, we demonstrate that neon atoms can be enclathrated in water molecules to form ice II-structured hydrates. The guest Ne atoms occupy the centers of D2O channels and have substantial freedom of movement owing to the lack of direct bonding between guest molecules and host lattices. Molecular dynamics simulation confirms that the resolved structure where Ne dissolved in ice II is thermodynamically stable at 480 MPa and 260 K. The density distributions indicate that the vibration of Ne atoms is mainly in planes perpendicular to D2O channels, whereas their distributions along the channels are further constrained by interactions between adjacent Ne atoms.
authors.affiliation: National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Science, Beijing 100190, China;Los Alamos Neutron Science Center Division.
authors.forename: Xiaohui
authors.initials: X
authors.lastname: Yu
authors.affiliation: National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Science, Beijing 100190, China;Los Alamos Neutron Science Center Division,High Pressure Science and Engineering Center andDepartment of Physics and Astronomy, University of Nevada, Las Vegas, NV 89154 jlzhu04@iphy.ac.cn dushiyu@nimte.ac.cn francisc@purdue.edu Yusheng.Zhao@unlv.edu.
authors.forename: Jinlong
authors.initials: J
authors.lastname: Zhu
authors.affiliation: Division of Functional Materials and Nanodevices, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo, Zhejiang 315201, China;Theoretical Division, and jlzhu04@iphy.ac.cn dushiyu@nimte.ac.cn francisc@purdue.edu Yusheng.Zhao@unlv.edu.
authors.forename: Shiyu
authors.initials: S
authors.lastname: Du
authors.affiliation: Earth and Environmental Sciences Division, Los Alamos National Laboratory, Los Alamos, NM 87545;
authors.forename: Hongwu
authors.initials: H
authors.lastname: Xu
authors.affiliation: Los Alamos Neutron Science Center Division.
authors.forename: Sven C
authors.initials: SC
authors.lastname: Vogel
authors.affiliation: Los Alamos Neutron Science Center Division.
authors.forename: Jiantao
authors.initials: J
authors.lastname: Han
authors.affiliation: Theoretical Division, and.
authors.forename: Timothy C
authors.initials: TC
authors.lastname: Germann
authors.affiliation: Los Alamos Neutron Science Center Division.
authors.forename: Jianzhong
authors.initials: J
authors.lastname: Zhang
authors.affiliation: National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Science, Beijing 100190, China;
authors.forename: Changqing
authors.initials: C
authors.lastname: Jin
authors.affiliation: Departments of Chemistry andEarth and Atmospheric Science, Purdue University, West Lafayette, IN 47906; and jlzhu04@iphy.ac.cn dushiyu@nimte.ac.cn francisc@purdue.edu Yusheng.Zhao@unlv.edu.
authors.forename: Joseph S
authors.initials: JS
authors.lastname: Francisco
authors.affiliation: National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Science, Beijing 100190, China;Los Alamos Neutron Science Center Division,High Pressure Science and Engineering Center andDepartment of Physics and Astronomy, University of Nevada, Las Vegas, NV 89154 jlzhu04@iphy.ac.cn dushiyu@nimte.ac.cn francisc@purdue.edu Yusheng.Zhao@unlv.edu.
authors.forename: Yusheng
authors.initials: Y
authors.lastname: Zhao