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Preparation, Dope And Molecular Structure Therotical Studies Of Resorcinol-formaldehyde Aerogels

Posted on:2005-08-19Degree:MasterType:Thesis
Country:ChinaCandidate:L L WangFull Text:PDF
GTID:2121360152955294Subject:Atomic and molecular physics
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The paper brief summarized the essential characteristics, preparation methods, token techniques and recent achievements of resorcinol-formaldehyde (RF) aerogels; By system experiments, improved on preparation technics of RF and carbon resorcinol-formaldehyde (CRF) aerogels and groped for preparation methods of Metal Doped RF aerogels which have application foreground in Inertia Constraint Fusion (ICF) experiments; Using Gaussian98 program and based on ab initio Density Functional (DFT)B3LYP/6-311G** method, the paper primary calculated the molecular structure of RF aerogels monomers. The principally work and corresponding results as follows:1.Producted RF and CRF aerogels by process of sol-gel technics, dynamic-exchange, CO2 supercritical drying, and procedural increase in temperature carbonization methods, which have eximious capability and nanometer network structure; Systemic analysis various factors which effect gel course, such as ratio of reactants and the dosage of catalyst, and probed into the better experiments conditions(the concentration of resorcinol and formaldehyde is more than 2% and the value of R/C is between 50 and 300); During gel course , primary investigated the viscosity curve and particle size distribution of sol-solution, and analyzed the reason of catalyst dosage effects particle size of gel, and confirmed that the up-growth of gel follows the theory of " polymerize increase " .The experiment results indicated that ultrasonic with unvarying temperature disposal shortened gel time and optimized quality of gels, and the factors of ultrasonic effect gel reaction velocity were analyzed; Prepared organic aerogels using compounds of resorcin and hydroquinone substitute resorcinol reacts with formaldehyde the first time, and also optimized the proportion of resorcinol and hydroquinone (the proportion of hydroquinone in 10%~40%). 2.Primary investigated the preparation methods of Metal Doped RF aerogel, using nanometer nickel powder, TiCl, and Ti(OCH) as adulterants. The experiment results indicated that chemistry method is better than physic method in aspects of aerogels characteristic, the uniformity of adulteration, and dosage of adulterants.3. Tested the microstructure and characteristics of RF aerogels, CRF aerogels and Doped RF aerogels with modern analysis and measure artifices, such as SEM, TEM, FTIR, XPS, XRD, and BET. The results indicated that RF aerogels, CRF aerogels and Doped RF aerogels are not crystalloid in substance and have similar nanometer network structure ; Physic dope method achieved nanometer metal cluster powder wrapped by organic material, but the uniformity of adulteration is baddish ,and dosage of adulterants is limited, further more it also difficult to avoid the other elements doped in aerogels besides C,H,O; Chemistry dope method is better in the uniformity of adulteration, and dosage of adulterants is more than physic method, further more it achieved "uncontaminative" dope of RF aerogels, and has special important application significance for the preparation and research of ICF targets.4. Optimized the equilibrium geometry molecule structure and energy of resorcinol and formaldehyde along with methyol resorcinol the first time with B3LYP methods and 6-311G** basis sets and analyzed the smallest energy structure of single/multi-methyol resorcinol; The electron distribution of resorcinol and formaldehyde and single/multi-methyol resorcinol are calculated, then primary investigated the direction of transform from substabilization to stabilization and the principle of gel up-growth; The paper calculated the molecular diameter and vibration frequency of single/multi-methyol resorcinol, then simply discussed the modes of vibration frequencies, and the calculated results are in good agreement with the experimental results. At the same time, the effect of isotope substitute and temperature and pressure on vibration frequency and thermo-chemistry are primary studied,then got the effect on vibration frequency of different position have isotope substitute...
Keywords/Search Tags:ICF, resorcinol-formaldehyde aerogels, nickel, titanium dope, ab initio, equilibrium geometry molecule structure electron distribution, vibration frequencies, thermo-chemistry property
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