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On the relationship of the relative intensity I_3 and a cavity number as obtained from computer simulations

机译：通过计算机模拟获得的相对强度I_3与腔数的关系

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In this contribution a generalized picture of the cavity number behavior is obtained by means of molecular dynamics simulations and consequent free volume analysis. The cavity number obtained for free volume cavities defined by different probe radii shows a complex behavior with the temperature. The number of cavities determined by small probes drops with the temperature. The number of cavities determined by large probes increases. This complex behavior of the cavity number can be discussed with the distinct behavior of the relative intensity, as observed in the experiment, and a support for the most basic of assumptions, that the cavity number relates to the relative intensity, is given.

机译：在这一贡献中，借助于分子动力学模拟和随后的自由体积分析获得了腔数行为的概括图。对于由不同探针半径定义的自由体积腔而获得的腔数显示出随温度的复杂行为。由小探针确定的腔数随温度下降。由大探针确定的腔数增加。可以用实验中观察到的相对强度的不同行为来讨论腔数的这种复杂行为，并给出最基本的假设的支持，即腔数与相对强度有关。

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来源
《Positron and positronium chemistry X》|2011年|183-189|共7页
会议地点 Smolenice Castle(SK)
作者
Dusan Racko;
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作者单位

Polymer Institute, Dubravska cesta 9, 845 41 Bratislava, Slovak Republic;

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会议组织
原文格式 PDF
正文语种 eng
中图分类
关键词
positron annihilation; molecular dynamics; simulation; relative intensity; I_3;

机译：正电子an灭分子动力学模拟;相对强度I_3;

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On the relationship of the relative intensity I_3 and a cavity number as obtained from computer simulations

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