Numerical Simulation of Gas Permeation in Glass

CHENG Hongchang 1; CHENG Yaojin 1; PANG Yan 2; HU Wenbo 2; BU Ren’an 2; FAN Huiqing 3

doi:10.7652/xjtuxb202001001

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Numerical Simulation of Gas Permeation in Glass

更新时间：2025-07-09

- Numerical Simulation of Gas Permeation in Glass
- Vol. 54, Issue 1, Pages: 1-7(2020)
- 作者机构：
  
  昆明物理研究所微光夜视技术重点实验室,昆明,650223
- 作者简介：
- 基金信息：
- DOI：10.7652/xjtuxb202001001
  CLC： TB71
- Online First：10 January 2020，
  
  Published：2020
- 稿件说明：
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CHENG Hongchang 1, CHENG Yaojin 1, PANG Yan 2, et al. Numerical Simulation of Gas Permeation in Glass[J]. 2020, 54(1): 1-7.
DOI：

CHENG Hongchang 1, CHENG Yaojin 1, PANG Yan 2, et al. Numerical Simulation of Gas Permeation in Glass[J]. 2020, 54(1): 1-7. DOI： 10.7652/xjtuxb202001001.

摘要

为深入理解环境气体对超高真空电子器件玻璃壳体材料的渗透机理

采用巨正则蒙特卡罗法和分子动力学法对玻璃中的气体溶解、扩散两种渗透行为进行了数值模拟研究

基于原子模拟凝聚相优化分子势力场

计算了两种玻璃结构中氧气、氦气、氢气和水蒸气分子的溶解系数

以及氧气和氢气分子在钠钙玻璃中的扩散、渗透系数和扩散运动轨迹。计算结果表明:与玻璃材料亲和力较大的气体分子溶解系数较高; 玻璃中金属离子的存在使玻璃中的孔径变小

从而降低了钠钙玻璃中气体分子的溶解系数; 环境温度升高和气体压强增加使气体分子在玻璃中的扩散、渗透系数增加; 在扩散过程的大部分时间中

气体分子在某一位置做往复振动

偶尔发生一次跳跃

这导致气体分子逐渐远离初始位置; 因为玻璃材料能给体积较小的气体分子提供更多的有效扩散通道

所以H

比O

有较高的扩散系数。研究结果可为超高真空电子器件的真空失效机制探究、玻璃壳体的材料优选和结构优化提供一定的理论依据。

Abstract

To understand the penetration mechanism of ambient gases in glass shell materials of ultra-high vacuum electronic devices in depth

numerical simulation of gas permeation including dissolution and diffusion processes in glass was studied with the methods of giant canonical Monte Carlo and molecular dynamics. The solubility coefficients of oxygen

helium

hydrogen and water vapor molecules in two kinds of glass structure

together with the diffusion coefficients

permeability coefficients and motion trajectories of oxygen and hydrogen molecules in soda-lime glass

were calculated based on the COMPASS(Condensed-phase optimi-ed molecular potentials for atomistic simulation studies)force field. The calculation results show that a kind of gas having a higher affinity with glass has a higher solubility coefficient. Metal ions distributed in glass make the si-e of pores in glass smaller

which results in a lower gas solubility coefficient of soda-lime glass. Both of rising environment tempera

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references

丁美斌. 电真空器件非工作状态长期贮存寿命评价研究 [D]. 南京: 东南大学, 2005: 16-20.

单美琴, 刘泳良. 行波管制管过程中因真空失效的种类及原因分析 [J]. 电子质量, 2017, 368(11): 31-33.

SHAN Meiqin, LIU Yongliang. Analyze the type and causes of vacuum failure in the process of TWT [J]. Electronics Quality, 2017, 368(11): 31-33.

程耀进, 徐江涛, 闫磊, 等. 微光像增强器管壳内部真空度恶化分析研究 [J]. 真空电子技术, 2012(2): 55-57.

CHENG Yaojin, XU Jiangtao, YAN Lei, et al. Study on decrease of vacuum level in low-light image intensifier [J]. Vacuum Electronics, 2012(2): 55-57.

FREMEREY J K. Residual gas: traditional understanding and experimental results [J]. Vacuum, 1999, 53(1/2): 97-201.

NEMANIACˇU V, BOGATAJ T. Outgassing of thin wall stainless steel chamber [J]. Vacuum, 1998, 50(3/4): 431-437.

张立书. 分子模拟法研究乙烯/1-已烯的气体渗透性及分子结构影响因素的分析 [D]. 北京: 北京化工大学, 2008: 8-16.

范昌改, 帅茂兵, 周元林, 等. 气体分子在聚氯代对二甲苯中渗透行为的数值模拟 [J]. 高分子材料科学与工程, 2015, 31(3): 112-117.

FAN Changgai, SHUAI Maobing, ZHOU Yuanlin, et al. Numerical simulation on the penetration of gas molecules in poly(Chloro-p-Xylylene)[J]. Polymer Materials Science Engineering, 2015, 31(3): 112-117.

杨帅. 包装用薄膜气体渗透的计算机模拟 [D]. 济南: 山东大学, 2010: 15-31.

MAURIN G, LLEWELLYN P L, POYET T. Influence of extra-framework cations on the adsorption properties of x-faujasite systems: microcalorimetry and molecular simulation [J]. The Journal of Physical Chemistry: B, 2005, 109(1): 125-129.

吴志强, 刘志平. 巨正则系综Monte Carlo模拟CO/H2在碳纳米狭缝孔内的吸附和分离 [J]. 北京化工大学学报(自然科学版), 2009, 36(4): 1-6.

WU Zhiqiang. LIU Zhiping. Grand canonical ensemble Monte Carlo simulations of the adsorption and separation of CO/H2 in carbon slit nanopores [J]. Journal of Beijing University of Chemical Technology(Natural Science Edition), 2009, 36(4): 1-6.

赵素, 李金富, 周尧和. 分子动力学模拟及其在材料科学中的应用 [J]. 材料导报, 2007, 21(4): 5-8.

ZHAO Su, LI Jinfu, ZHOU Yaohe. Molecular dynamics simulation and its application in the materials science [J]. Materials Review, 2007, 21(4): 5-8.

樊康旗, 贾建援. 经典分子动力学模拟的主要技术 [J]. 微纳电子技术, 2005, 42(3): 133-138.

FAN Kangqi, JIA Jianyuan. An overview on classical molecular dynamics simulation [J]. Micronanoelectronic Technology, 2005, 42(3): 133-138.

SUN H, REN P, FRIED J R. The compass force field: parameterization and validation for phospha-Zenes [J]. Computational and Theoretical Polymer Science, 1998, 8(1/2): 229-246.

SUN H. COMPASS: an abinitio force-field optimized for condensed-phase applications-overview with details on alkane and benzene compounds [J]. The Journal of Physical Chemistry: B, 1988, 102: 7338-7364.

YEO I, JUNG H, SONG T H. Gas permeation characteristics through heat-sealed flanges of vacuum insulation panels [J]. Vacuum, 2014, 104: 70-76.

钟颖. 分子模拟研究气体在高渗透性膜中扩散溶解行为 [D]. 重庆: 西南大学, 2012: 15-16.

鲁相, 陈循, 汪亚顺, 等. 气体在无定型聚异戊二烯中扩散的分子动力学模拟 [J]. 物理化学学报, 2016, 32(10): 2523-2530.

LU Xiang, CHEN Xun, WANG Yashun, et al. Molecular dynamics simulation of gas transport in amorphous polyisoprene [J]. Acta Physico-Chimica Sinica, 2016, 32(10): 2523-2530.

野上正行. 气体向玻璃的渗透研究 [J]. 中国玻璃, 2016(2): 47-48.

MASAYUKI N. Gas permeating to glass [J]. China Glass, 2016(2): 47-48.

ADRIAN C W. The great crystallite versus random network controversy: a personal perspective [J]. International Journal of Applied Glass Science, 2014, 5(1): 31-56.

程上聪. 石英玻璃微观结构的新模型 [J]. 江西科学, 2017, 35(1): 132-135.

CHENG Shangcong. A new model for the nano-structure of vitreous silica [J]. Jiangxi Science, 2017, 35(1): 132-135.

KINGER W D, BOWEN H K, UHLMANN D R. Introduction to ceramics [M]. 2nd ed. New York, USA: Wiley Interscience, 1976: 91-124.

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