NaY沸石分子吸附涂层对典型空间污染物的吸附机制研究.pdf
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1、第 38 卷 第 10 期 无 机 材 料 学 报 Vol.38 No.10 2023 年 10 月 Journal of Inorganic Materials Oct.,2023 Received date:2023-02-25;Revised date:2023-03-25;Published online:2023-06-01 Foundation item:National Natural Science Foundation of China(52202076);Youth Innovation Promotion Association CAS(2023261);Shanghai
2、“Super Postdoctoral Fellow”Incentive Program(2020474)Biography:DAI Jieyan(1997),female,Master candidate.E-mail: 戴洁燕(1997),女,硕士研究生.E-mail: Corresponding author:FENG Aihu,associate professor.E-mail:;YU Yun,professor.E-mail: 冯爱虎,副研究员.E-mail:;于 云,研究员.E-mail: Article ID:1000-324X(2023)10-1237-08 DOI:10.1
3、5541/jim20230095 Adsorption Mechanism of NaY Zeolite Molecular Adsorber Coating on Typical Space Contaminations DAI Jieyan1,2,FENG Aihu2,MI Le2,YU Yang2,CUI Yuanyuan3,YU Yun1,2(1.College of Chemistry and Materials Science,Shanghai Normal University,Shanghai 200234,China;2.Shanghai Institute of Ceram
4、ics,Chinese Academy of Sciences,Shanghai 201899,China;3.School of Materials Science and Engineering,Shanghai University,Shanghai,200444,China)Abstract:In a high vacuum environment,some organic molecular pollutants such as hydrocarbon and siloxane are released by spacecraft materials and deposited on
5、 the surface of the sensitive parts of spacecraft devices,which has become an important adverse factor restricting the development of long-life and high-performance spacecraft.Zeolite molecular adsorber coating can effectively collect spatial contaminations in real time,but the adsorption mechanism
6、is not clear.To deeply analyze the adsorption mechanism of zeolite on the spatial contaminations,the adsorption behaviors of NaY zeolite including adsorption isotherms,adsorption heat curves and density distributions on three typical contaminations,toluene(C7H8),dimethyl phthalate(C10H10O4),octameth
7、yl cyclotetrasiloxane(C8H24O4Si4),were calculated by the Grand Canonical Monte Carlo method in this work.The NaY zeolites and pollutant models were successfully constructed,and the rationality of the models was verified by comparing simulated data with experimental ones.These results indicated that
8、all three classic molecules can be adsorbed by NaY zeolite in the ultra-high vacuum condition.The saturated adsorption capacity decreases in the order of C7H8C10H10O4C8H24O4Si4,which is significantly related to the molecule sizes and structures of contaminations.The saturated adsorption amount of C8
9、H24O4Si4 is relatively low(8 per cell)when that of C7H8 is 36 per cell.In addition,the density distributions indicates that different contaminations are preferentially adsorbed inside the super-cage of NaY zeolite.Overall,this work analyzes the adsorption mechanism of NaY zeolite on typical contamin
10、ations,and can provide basic insights for the development of zeolite molecular adsorber coating with high adsorption capacity.Key words:Monte Carlo simulation;NaY zeolites;adsorption mechanism;space contaminants In a high vacuum space environment,the molecular contaminants released by some organic s
11、pace materials1-3,such as plastics,adhesives,lubricants,silicones,epoxies,potting compounds,and other similar materials,deposit on the surface of sensitive optical components,thermal control components,and solar panels,which seriously affects the performance and service life of the spacecraft4-6.At
12、the same time,the molecular contaminants mentioned above also pollute the manned cabins to affect the equipment in the cabin and the health of astronauts7-8.Conventional methods such as selecting low outgassing materials and increasing the number of thermal vacuum bake on the ground can no longer me
13、et the design requirements of long-life spacecraft.The problem of on-orbit molecular pollution has become an important unfavorable factor to restrict the development of long-life and high-performance spacecraft.It is urgent to develop new technologies to control space contaminations9-12.Thanks to th
14、e rich pore structure,porous adsorbents can collect space contaminations in real time13.As a space adsorbent material,in addition to the molecular adsorption function,it is also required to have good space environmental stability and low outgassing performance.Zeolite molecular sieve is an inorganic
15、 1238 无 机 材 料 学 报 第 38 卷 adsorbent material with good space environmental stability which can withstand harsh environments such as space particle irradiation and atomic oxygen erosion.The zeolite molecular adsorber coating(MAC)is one kind of new and innovative materials,which is developed by Nationa
16、l Aeronautics and Space Administration(NASA)to reduce the risk of space contaminations2,14.The advantage of zeolite molecular adsorber coating is that it can effectively collect molecular contaminants in real time,and when the contaminant molecules move to the surface and inside the coating,they wil
17、l be effectively adsorbed by the zeolite adsorbent.As a porous inorganic material coating,MAC mainly includes inorganic zeolite filler and inorganic silica sol binder.It offers impressive absorptive capabilities for different contaminants15.In the extreme ultra-high vacuum and variable temperature s
18、pace environment,the capturing and adsorbing process of zeolite on contaminants are more complicated.However,the current research on zeolite MAC is still mainly based on the experimental test of the adsorption capacity,and the in-depth analysis of the adsorption and diffusion processes of contaminan
19、t molecules in zeolites is still lacking in the on-orbit environment.Therefore,the MAC with ultra-high adsorption capacity cannot be individually designed for different space missions.Computational simulation is a good substitute for experimental testing to efficiently explore the adsorption process
20、 of zeolite on different contaminants in ultra-high vacuum conditions16-19.The main volatiles of aerospace cables,silicone rubber,rubber gaskets,etc.are toluene,phthalates,and siloxane molecules,and the models of some typical organic molecules,including toluene,dimethyl phthalate and octamethyl cycl
21、otetrasiloxane were established by the Material Studio in this work,and the X-ray diffraction patterns and adsorption process of NaY zeolite were calculated and compared with the experiment data.In order to study the adsorption process of the contaminants under the on-orbit environment,the adsorptio
22、n isotherm,adsorption heat and density distribution of different contaminants in NaY zeolite also were calculated and predicted.This work could provide some theoretical data for the development and individual design of zeolite molecular adsorber coating.1 Simulation details 1.1 Contaminant models In
23、 this work,toluene(C7H8),dimethyl phthalate(C10H10O4),octamethyl cyclotetrasiloxane(C8H24O4Si4)were used as target contaminants.As shown in Fig.1,Fig.1 Three different contaminant models(a)C7H8;(b)C10H10O4;(c)C8H24O4Si4 these contaminant models were established by using Material Studio software pack
24、age.1.2 NaY zeolite models An original FAU zeolite with the chemical composition of Si96Al96O384 was established by the Material Studio software package,and its Si/Al ratio was 1:1.The space group of original FAU zeolite was Fd-3z,a=b=c=25.028,=9020-21。Then 42 aluminum atoms were changed randomly to
25、 Si atoms in accordance with the Si/Al ratio(2.6)of the experiment NaY zeolite and the substituting process must satisfy the Lwenstein rule.54 sodium atoms need to be introduced for charge balance by three different ways.The first method refers to the distribution rule of cations reported in the lit
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- NaY 分子 吸附 涂层 典型 空间 污染物 机制 研究
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