Molecular dynamics simulation of interfaces and surfaces in structures derived from αquartz and ZSM-5 crystallites

Brinkmann A.; Langer F.; Scholler F.; Shan Z.; Wilmers J.; Zhao Y.; Oligschleger C.

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Molecular dynamics simulation of interfaces and surfaces in structures derived from αquartz and ZSM-5 crystallites

机译：α石英和ZSM-5晶体衍生结构的界面和表面的分子动力学模拟

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We investigated structures derived from αquartz and ZSM-5-crystallites in different orientations and combinations. Gaps are introduced into the configurations in order to produce surfaces. However, interfaces can be formed by coalescence of surfaces. The structural and thermal properties of the thus generated interfaces and of the remaining surfaces are qualitatively discussed. Applying different sizes of the gaps between the structures allowed the monitoring of structural changes, partial pair-correlation functions and bond-angle distributions. Furthermore, we discuss the influence of the thermal or temperature distribution in the thus constructed materials. We report about the qualitative differences using both constant temperatures and temperature gradients.

机译：我们研究了从α石英和ZSM-5-晶体以不同的方向和组合派生的结构。将间隙引入配置中以产生表面。然而，可以通过表面的结合形成界面。定性地讨论了由此产生的界面和其余表面的结构和热性能。在结构之间应用不同大小的间隙可以监视结构变化，部分对相关函数和键角分布。此外，我们讨论了在如此构造的材料中热或温度分布的影响。我们报告使用恒定温度和温度梯度的定性差异。

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《Physica, B. Condensed Matter》 |2011年第16期|共17页
作者
Brinkmann A.; Langer F.; Scholler F.; Shan Z.; Wilmers J.; Zhao Y.; Oligschleger C.;
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正文语种 eng
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Molecular dynamics; Nano-systems;

机译：分子动力学;纳米系统;

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1. Molecular dynamics simulation of interfaces and surfaces in structures derived from αquartz and ZSM-5 crystallites [J] . Brinkmann A., Langer F., Scholler F., Physica, B. Condensed Matter . 2011,第15a16期

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2. Molecular Dynamics Simulation of the Implantation of b-Oriented ZSM-5 Film Modified α-Quartz Substrate Surface With Different Modifiers [J] . Jiaxin Wu, Xianliang Meng, Ruizhi Chu, Frontiers in Chemistry . 2019,第2期

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3. Atomic structure and thermal stability of interfaces between metallic glass and embedding nano-crystallites revealed by molecular dynamics simulations [J] . Gao X. Z., Yang G. Q., Xu B., Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics . 2015,第Null期

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6. Molecular Dynamics Simulation of the Implantation of b-Oriented ZSM-5 Film Modified α-Quartz Substrate Surface With Different Modifiers [O] . Jiaxin Wu, Xianliang Meng, Ruizhi Chu, 2019

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8. Ab Initio Molecular Dynamics Simulations of Surfaces and Interfaces [R] . Van Schilfgaarde, M. 1991

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Molecular dynamics simulation of interfaces and surfaces in structures derived from αquartz and ZSM-5 crystallites

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