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利用能量分散 X 射线衍射和分子动力学模拟研究液态水的温度依赖性结构。

Temperature-dependent structure of liquid water investigated by means of energy-dispersive x-ray diffraction and molecular dynamics simulations.

机构信息

Department of Physics, University of Wuppertal, Gaussstrasse 20, D-42119 Wuppertal, Germany.

出版信息

J Phys Condens Matter. 2010 Aug 18;22(32):325105. doi: 10.1088/0953-8984/22/32/325105. Epub 2010 Jul 16.

DOI:10.1088/0953-8984/22/32/325105
PMID:21386487
Abstract

X-ray diffraction is investigated in the supercooled region (263-273 K) and, for comparison, at ambient conditions. By means of an energy-dispersive set-up coherent x-ray scattering cross sections within a wide range of momentum transfer values are monitored simultaneously using in-house laboratory equipment. The data are corrected for the energy-dependent detector response, geometric broadening effects, sample absorption and Compton scattering. The corrected diffraction curves are in good agreement with results from the Advanced Light Source (ALS). Additional comparisons with available literature data and with computer simulation results of different rigid water models are presented, relating the scattering intensities to the microscopic H-bond structure and dynamics.

摘要

X 射线衍射在过冷区(263-273 K)进行了研究,并与环境条件下进行了比较。通过能量色散装置,使用内部实验室设备同时监测了动量传递值范围内的相干 X 射线散射截面。对数据进行了能量相关探测器响应、几何展宽效应、样品吸收和康普顿散射的修正。修正后的衍射曲线与先进光源(ALS)的结果吻合良好。还与可用文献数据和不同刚性水模型的计算机模拟结果进行了额外比较,将散射强度与微观氢键结构和动力学联系起来。

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