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Molecular Dynamics Simulations of Hexadecane/Silicalite Interfaces

Description: The interface between liquid hexadecane and the (010) surface of silicalite was studied by molecular dynamics. The structure of molecules in the interracial region is influenced by the presence of pore mouths on the silicalite surface. For this surface, whose pores are the entrances to straight channels, the concentration profile for partially absorbed molecules is peaked around 10 monomers inside the zeolite. No preference to enter or exit the zeolite based on absorption length is observed except for very small or very large absorption lengths. We also found no preferential conformation of the unabsorbed tails for partially absorbed molecules.
Date: January 20, 1999
Creator: Grest, G.S. & Webb, E.B.
Partner: UNT Libraries Government Documents Department

"A Novel Synthesis of Zeolite W..."

Description: Zeolite W has been synthesized using organometallic silicon and aluminum precursors in two hydrothermal systems: organocation containing and organocation-free. The reaction using the organocation yielded a fully crystalline, relatively uniform crystal size product, with no organic molecules occluded in the pores. In contrast, the product obtained from an identical reaction, except for the absence of the organocation, contained amorphous as well as crystalline material and the crystalline phase showed a large diversity of both crystal size and morphology. The use of organometallic precursors, either with or without an organocation, allows for the crystallization of the MER framework at much lower 0H/Si02 and (K+ Na - Al)/Si ratios than is typical of inorganic systems. The reaction products were characterized by XRD, SEM, EDS, and thermal analyses.
Date: May 7, 1999
Creator: Nenoff, Tina M. & Thoma, Steven G.
Partner: UNT Libraries Government Documents Department

The Crystal Cavities of the New Jersey Zeolite Region

Description: From abstract: The crystal cavities present in the mineral complex of the New Jersey traprock region have long excited the interest of mineralogists. In 1914 Fenner made the first detailed and comprehensive study of these cavities and suggested that babingtonite was the original mineral. Soon after this anhydrite was found occupying parts of some of the cavities at one of the quarries. At this time, too, Wherry concluded that glauberite was the original mineral of some of the cavities because of his studies of similar crystal cavities in Triassic shale at different places.
Date: 1932
Creator: Schaller, Waldemar T.
Partner: UNT Libraries Government Documents Department

Photochemical charge separation in zeolites: Electron transfer dynamics, nanocrystals and zeolitic membranes. Final technical report

Description: Aluminosilicate zeolites provide an excellent host for photochemical charge separation. Because of the constraints provided by the zeolite, the back electron transfer from the reduced acceptor to the oxidized sensitizer is slowed down. This provides the opportunity to separate the charge and use it in a subsequent reaction for water oxidation and reduction. Zeolite-based ruthenium oxide catalysts have been found to be efficient for the water splitting process. This project has demonstrated the usefulness of zeolite hosts for photolytic splitting of water.
Date: September 30, 2001
Creator: Dutta, Prabir K.
Partner: UNT Libraries Government Documents Department

An experimental and density functional theory study of the interactions of CH4 with H-ZSM-5

Description: The interactions of methane with Bronsted acid sites in H-ZSM-5 were investigated both experimentally and theoretically. Diffuse reflectance infrared spectroscopy was used to acquire spectra for methane adsorbed on H-ZSM-5 at room temperature and at 77 K. Upon adsorption, the v1 and v3 vibrational bands of methane shift by -15 and -23 cm-1, respectively, and the vibrational band for OH groups associated with Bronsted acid sites shifts by -93 cm-1. Quantum chemical calculations conducted at the DFT level of theory with a 6-31g**++ basis set show that the observed shifts for methane are attributable to the effects of the electrostatic field created by the atoms of the zeolite. To represent the influence of the zeolite on the adsorbed methane correctly, it is essential to take into account the effects of the Madelung field, as well as the local effects of the acid center. The calculated shift in the vibrational frequency of the bridging OH group lies within the range observed experimentally. However, the quantitative agreement of the calculated and observed shift is not as good as that seen for the bands of CH4.
Date: August 25, 2001
Creator: Khaliullin, Rustam Z.; Bell, Alexis T. & Kazansky, Vladimir B.
Partner: UNT Libraries Government Documents Department

Zeolite thermodynamics and kinetics. Final report for June 15, 1996 to June 15, 2000 to the U.S. Department of Energy, Geosciences Research Program, Office of Basic Energy Sciences on Grant No. DE-FG02-96ER14634

Description: This report summarizes results obtained on the thermodynamic and kinetic properties of zeolites. DOE funding supported the development of techniques of material preparation as well as experimental strategies and methods for measuring solubilities, hydration states, and rates of zeolite dissolution, precipitation, and nucleation. The hydrothermal experiments provided temperature-dependent solubility products, hydration states, and a set of standard free energies of formation for end-member Na-, K-, and Ca-clinoptilolite, mordenite, and analcime. Flow-through experimental methods were used to measure the rates of Na-clinoptilolite and analcime dissolution and precipitation as a function of reaction affinity to 250C. Finally, the experimental system was modified so that the clinoptilolite-to-analcime transformation was monitored, and its rates and mechanisms were evaluated.
Date: June 15, 2000
Creator: Barnes, H. L.; Wilkin, R. T. & Benning, L. G.
Partner: UNT Libraries Government Documents Department

Suspending Zeolite Particles In Tanks

Description: The Savannah River Site (SRS) is in the process of removing waste (sludge and salt cake) from million gallon waste tanks. The current practice for removing waste from the tanks is adding water, agitating the tanks with long shaft vertical centrifugal pumps, and pumping the sludge/salt solution from the tank to downstream treatment processes. This practice has left sludge heels ({tilde} 30,000 gallons) in the bottom of the tanks. SRS is evaluating shrouded axial impeller mixers for removing the sludge heels in the waste tanks. The authors conducted a test program to determine mixer requirements for suspending sludge heels using the shrouded axial impeller mixers. The tests were performed with zeolite in scaled tanks which have diameters of 1.5, 6.0, and 18.75 feet. The mixer speeds required to suspend zeolite particles were measured at each scale. The data were analyzed with various scaling methods to compare their ability to describe the suspension of insoluble solids with the mixers and to apply the data to a full-scale waste tank. The impact of changes in particle properties and operating parameters was also evaluated. The conclusions of the work are: Scaling of the suspension of fast settling zeolite particles was best described by the constant power per unit volume method. Increasing the zeolite particle concentration increased the required mixer power needed to suspend the particles. Decreasing the zeolite particle size from 0.7 mm � 0.3 mm decreased the required mixer power needed to suspend the particles. Increasing the number of mixers in the tank decreased the required mixer power needed to suspend the particles. A velocity of 1.6 ft/sec two inches above the tank bottom is needed to suspend zeolite particles.
Date: January 19, 1999
Creator: Poirier, M.R.
Partner: UNT Libraries Government Documents Department

Thermodynamic modeling of natural zeolite stability

Description: Zeolites occur in a variety of geologic environments and are used in numerous agricultural, commercial, and environmental applications. It is desirable to understand their stability both to predict future stability and to evaluate the geochemical conditions resulting in their formation. The use of estimated thermodynamic data for measured zeolite compositions allows thermodynamic modeling of stability relationships among zeolites in different geologic environments (diagenetic, saline and alkaline lakes, acid rock hydrothermal, basic rock, deep sea sediments). This modeling shows that the relative cation abundances in both the aqueous and solid phases, the aqueous silica activity, and temperature are important factors in determining the stable zeolite species. Siliceous zeolites (e.g., clinoptilolite, mordenite, erionite) present in saline and alkaline lakes or diagenetic deposits formed at elevated silica activities. Aluminous zeolites (e.g., natrolite, mesolite/scolecite, thomsonite) formed in basic rocks in association with reduced silica activities. Likewise, phillipsite formation is favored by reduced aqueous silica activities. The presence of erionite, chabazite, and phillipsite are indicative of environments with elevated potassium concentrations. Elevated temperature, calcic water conditions, and reduced silica activity help to enhance the laumontite and wairakite stability fields. Analcime stability increases with increased temperature and aqueous Na concentration, and/or with decreased silica activity.
Date: June 1, 1997
Creator: Chipera, S. J. & Bish, D. L.
Partner: UNT Libraries Government Documents Department

Vapor Phase Transport Synthesis of Zeolites from Sol-Gel Precursors

Description: A study of zeolite crystallization from sol-gel precursors using the vapor phase transport synthesis method has been performed. Zeolites (ZSM-5, ZSM-48, Zeolite P, and Sodalite) were crystallized by contacting vapor phase organic or organic-water mixtures with dried sodium silicate and dried sodium alumino-silicate gels. For each precursor gel, a ternary phase system of vapor phase organic reactant molecules was explored. The vapor phase reactant mixtures ranged from pure ethylene diamene, triethylamine, or water, to an equimolar mixture of each. In addition, a series of gels with varied physical and chemical properties were crystallized using the same vapor phase solvent mixture for each gel. The precursor gels and the crystalline products were analyzed via Scanning Electron Microscopy, Electron Dispersive Spectroscopy, X-ray mapping, X-ray powder diffraction, nitrogen surface area, Fourier Transform Infrared Spectroscopy, and thermal analyses. The product phase and purity as a function of the solvent mixture, precursor gel structure, and precursor gel chemistry is discussed.
Date: July 14, 2000
Partner: UNT Libraries Government Documents Department

Co-adsorption studies of hydrogen with nitrogen in zeolites

Description: The use of co-adsorption studies of N{sub 2} with H{sub 2} makes it possible to obtain information about adsorption of N{sub 2} by monitoring changes in the rotational spectrum of the co-adsorbed H{sub 2} molecules. The authors present such results on N{sub 2}/H{sub 2} in Na-13X. The authors have demonstrated that inelastic neutron scattering studies of H{sub 2} co-adsorbed with other molecules can be used as an effective probe of their adsorption sites and interactions with zeolite hosts. Simulation studies are clearly required for extracting the wealth of detail which is evident in these data.
Date: August 1998
Creator: Eckert, J.; Trouw, F. R. & McMenomy, M.
Partner: UNT Libraries Government Documents Department

Multitechnique Analysis of the Lattice Structures of Highly Siliceous Zeolites

Description: The combined use of high-resolution solid state NMR techniques (both 1D and 2D) with synchrotron-based powder x-ray diffraction studies yields detailed information on the lattice structures of highly siliceous zeolites. The two methods are complementary, the former probing short range ordering and structures while the latter is sensitive to long range orderings and periodicities.
Date: August 26, 1999
Creator: Fyfe, C. A.; Gies, H.; Kokotailo, G. T.; Feng, Y.; Strobl, H.; Marler, B. et al.
Partner: UNT Libraries Government Documents Department

Treatment of Produced Water Using a Surfactant Modified Zeolite/Vapor Phase Bioreactor System

Description: Co-produced water from the oil and gas industry accounts for a significant waste stream in the United States. Produced waters typically contain a high total dissolved solids content, dissolved organic constituents such as benzene and toluene, an oil and grease component as well as chemicals added during the oil-production process. It has been estimated that a total of 14 billion barrels of produced water were generated in 2002 from onshore operations (Veil, 2004). Although much of this produced water is disposed via reinjection, environmental and cost considerations can make surface discharge of this water a more practical means of disposal. In addition, reinjection is not always a feasible option because of geographic, economic, or regulatory considerations. In these situations, it may be desirable, and often necessary from a regulatory viewpoint, to treat produced water before discharge. It may also be feasible to treat waters that slightly exceed regulatory limits for re-use in arid or drought-prone areas, rather than losing them to reinjection. A previous project conducted under DOE Contract DE-AC26-99BC15221 demonstrated that surfactant modified zeolite (SMZ) represents a potential treatment technology for produced water containing BTEX. Laboratory and field experiments suggest that: (1) sorption of benzene, toluene, ethylbenzene and xylenes (BTEX) to SMZ follows linear isotherms in which sorption increases with increasing solute hydrophobicity; (2) the presence of high salt concentrations substantially increases the capacity of the SMZ for BTEX; (3) competitive sorption among the BTEX compounds is negligible; and, (4) complete recovery of the SMZ sorption capacity for BTEX can be achieved by air sparging the SMZ. This report summarizes research for a follow on project to optimize the regeneration process for multiple sorption/regeneration cycles, and to develop and incorporate a vapor phase bioreactor (VPB) system for treatment of the off-gas generated during air sparging. To this end, we ...
Date: January 31, 2006
Creator: Katz, Lynn E.; Kinney, Kerry A.; Bowman, Robert S.; Sullivan, Enid J.; Kwon, Soondong; Darby, Elaine B. et al.
Partner: UNT Libraries Government Documents Department

Treatment of Produced Waters Using a Surfactant Modified Zeolite/Vapor Phase Bioreactor System

Description: This report summarizes work performed on this project from April 2004 through September 2004. Our previous work demonstrated that a polyurethane foam biofilter could successfully biodegrade the BTEX contaminants found in the SMZ regeneration waste gas stream. However, establishing the biomass on the polyurethane foam packing was relatively time consuming and daily recirculation of a concentrated nutrient solution was required for efficient operation of the foam biofilter. To simplify the start up and operating requirements of the biofilter system, a simple, compost-based biofilter was investigated for its ability to treat the BTEX contaminants generated during the SMZ regeneration process. The investigation of the compost biofilter was divided into three experimental phases that spanned 180 days of biofilter operation. During Phase 1, the biofilter was continuously supplied a BTEX-contaminated waste gas stream. During Phase 2, a series of periodic shutdown tests were conducted to assess how the biofilter responded when the BTEX feed was discontinued for periods ranging from 1 day to 2.8 days. The Phase 3 experiments focused on determining how the biofilter would handle periodic spikes in inlet BTEX concentration as would be expected when it is coupled with an SMZ column. Results from the continuous feed (Phase 1) experiments demonstrated that the compost biofilter could maintain BTEX removals of greater than 98% within two weeks of startup. Results of the shutdown experiments indicated that benzene removal was the most sensitive to interruptions in the BTEX feed. Nevertheless, the BTEX removal efficiency exceeded 95% within 6 hours of reestablishing the BTEX feed to the biofilter. When the biofilter was subjected to periodic spikes in BTEX concentration (Phase 3), it was found that the total BTEX removal efficiency stabilized at approximately 75% despite the fact that the biofilter was only fed BTEX contaminants 8 hours per day. Finally, the effects ...
Date: September 11, 2004
Creator: Katz, Lynn E.; Kinney, Kerry A.; Bowman, R. S. & Sullivan, E. J.
Partner: UNT Libraries Government Documents Department

Effect of different glass and zeolite A compositions on the leach resistance of ceramic waste forms

Description: A ceramic waste form is being developed for waste generated during electrometallurgical treatment of spent nuclear fuel. The waste is generated when fission products are removed from the electrolyte, LiCl-KCl eutectic. The waste form is a composite fabricated by hot isostatic pressing a mixture of glass frit and zeolite occluded with fission products and salt. Normalized release rate is less than 1 g/m{sup 2}d for all elements in MCC-1 leach test run for 28 days in deionized water at 90 C. This leach resistance is comparable to that of early Savannah River glasses. We are investigating how leach resistance is affected by changes in cationic form of zeolite and in glass composition. Composites were made with 3 forms of zeolite A and 6 glasses. We used 3-day ASTM C1220-92 (formerly MCC-1) leach tests to screen samples for development purposes only. The leach test results show that the glass composites of zeolites 5A and 4A retain fission products equally well. Loss of Cs is small (0.1-0.5 wt%), while the loss of divalent and trivalent fission products is one or more orders of magnitude smaller. Composites of 5A retain chloride ion better in these short-term screens than 4A and 3A. The more leach resistant composites were made with durable glasses rich in silica and poor in alkaline earth oxides. XRD show that a salt phase was absent in the leach resistant composites of 5A and the better glasses but was present in the other composites with poorer leach performance. Thus, absence of salt phase corresponds to improved leach resistance. Interactions between zeolite and glass depend on composition of both.
Date: December 1996
Creator: Lewis, M. A.; Hash, M. & Glandorf, D.
Partner: UNT Libraries Government Documents Department

Effect of different glasses in glass bonded zeolite

Description: A mineral waste form has been developed for chloride waste salt generated during the pyrochemical treatment of spent nuclear fuel. The waste form consists of salt-occluded zeolite powders bound within a glass matrix. The zeolite contains the salt and immobilizes the fission products. The zeolite powders are hot pressed to form a mechanically stable, durable glass bonded zeolite. Further development of glass bonded zeolite as a waste form requires an understanding of the interaction between the glass and the zeolite. Properties of the glass that enhance binding and durability of the glass bonded zeolite need to be identified. Three types of glass, boroaluminosilicate, soda-lime silicate, and high silica glasses, have a range of properties and are now being investigated. Each glass was hot pressed by itself and with an equal amount of zeolite. MCC-1 leach tests were run on both. Soda-lime silicate and high silica glasses did not give a durable glass bonded zeolite. Boroaluminosilicate glasses rich in alkaline earths did bind the zeolite and gave a durable glass bonded zeolite. Scanning electron micrographs suggest that the boroaluminosilicate glasses wetted the zeolite powders better than the other glasses. Development of the glass bonded zeolite as a waste form for chloride waste salt is continuing.
Date: May 1, 1995
Creator: Lewis, M.A.; Ackerman, J.P. & Verma, S.
Partner: UNT Libraries Government Documents Department

Pulsed laser deposition of zeolitic membranes

Description: The pulsed laser deposition of zeolites to form zeolitic thin films is described. Films were grown using both mordenite and faujasite targets and were deposited on various substrates. The optimal films were obtained when the target and substrate were separated by 5 cm. These films are comprised of small crystallites embedded in an amorphous matrix. Transmission electron microscopy reveals that the amorphous material is largely porous and that the pores appear to be close to the same size as the parent zeolite. Zeolotic thin films are of interest for sensor, gas separation, and catalytic applications.
Date: February 1, 1995
Creator: Peachey, N.M.; Dye, R.C. & Ries, P.D.
Partner: UNT Libraries Government Documents Department

A Silicon, Carbon and Deuterium NMR Investigation of Molecular Templating in Amorphous Silicas

Description: The precise pore sizes defined by crystalline zeolite lattices have led to intensive research on zeolite membranes. Unfortunately zeolites have proven to be extremely difficult to prepare in a defect-free thin film form needed for membrane flux and selectivity. We introduce tetrapropylammonium TPA (a structure directing agent for zeolite ZSM-5) into a silica sol and exploit the development of high solvation stresses to create templated amorphous silicas with pore apertures comparable in size to those of ZSM-5. {sup 29}Si and {sup 2}H NMR experiments were performed to evaluate the efficacy of our templating approach. The {sup 29}Si NMR spectrum of the silica matrix was observed by an intermolecular cross-polarization experiment between the {sup 1}H nuclei of TPA and the {sup 29}Si nuclei in the silica matrix. The efficiency of the cross-polarization interaction was used to investigate the degree to which the matrix formed a tight cage surrounding the template molecule. Normally prepared xerogel materials exhibited only weak interactions between the two sets of nuclei. Drying under reduced pressure, where solvation stresses are maximized, resulted in significantly increased interactions. Analogous materials were prepared using fully deuterated TPA. The {sup 2}H NMR wideline spectra consisted of a partially narrowed resonance, corresponding to template molecules which were undergoing restricted rotational motion, and an isotropically narrowed resonance, corresponding to molecules which were undergoing rapid rotational motion. The number of isotropically rotating template molecules decreased for specimens dried under reduced pressure, consistent with improved templating of amorphous silica by TPA.
Date: April 8, 1999
Creator: Alam, T.M,; Assink, R.A.; Brinker, C.J.; Click, C.A. & Naik, S.J.
Partner: UNT Libraries Government Documents Department

Characterizing the dealumination of environmentally relevant zeolites using IR, NMR and neutron diffraction techniques

Description: Results of characterization studies monitoring the sequential chemical bond breaking events, local site symmetry, and long range structural modifications of specific zeolites (H-ZSM-5, TS-1) during hydrothermal treatment of these catalyst materials are described. These characterization techniques include infrared spectroscopy of selected probe molecules, magic angle spinning NMR spectroscopy, and powder neutron diffraction. Information regarding selected examples from each of these techniques is presented and the inherent strengths of each is discussed. The experimental insight into the chemical and structural modifications of high surface area microporous catalyst materials as a function of deactivation conditions (hydrothermal conditioning) is highlighted.
Date: July 1, 1997
Creator: Paffett, M.T.; Szanyi, J.; Jacubinas, R.M.; Ott, K.C.; VonDreele, R.; Hughes, C.D. et al.
Partner: UNT Libraries Government Documents Department

Detailed petrographic descriptions and microprobe data for tertiary silicic volcanic rocks in drill hole USW G-1, Yucca Mountain, Nevada

Description: This report contains detailed petrographic descriptions of 74 thin sections from drill hole USW G-1 at Yucca Mountain, Nevada. These descriptions are keyed to the distinctions between devitrified, vitrophyre, vitric, and zeolitized intervals below the Topopah Spring Member repository horizon. The petrographic features of the zeolitized intervals down through the Crater Flat tuff, as well as the sorption properties determined from these intervals, suggest that these zeolite occurrences may each have comparable sorptive capability.
Date: December 1, 1985
Creator: Caporuscio, F.A.; Warren, R.G. & Broxton, D.E.
Partner: UNT Libraries Government Documents Department


Description: It is well known that natural and synthetic zeolites (molecular sieves) can adsorb gaseous SO<sub>2</sub> from flue gas and do it more efficiently than lime based scrubbing materials. Unfortunately their cost ($500-$800 per ton) has deterred their use in this capacity. It is also known that zeolites are easy to synthesize from a variety of natural and man-made materials. The overall objective of the current work has been to evaluate the feasibility of having a utility synthesize its own zeolites, on-site, from fly ash and other recycled materials and then use these zeolites to adsorb SO<sub>2</sub> from their flue gases. Work to date has shown that the efficiency of the capture process is related to the degree of crystallinity and the type of zeolite that forms in the samples. Normally, those samples cured at 150°C contained a greater proportion of zeolite and as such were more SO<sub>2</sub> adsorptive than their low-temperature counterparts. However, in order for the project to be successful, on site synthesis must remain an option, i.e. _100°C synthesis. In light of this, the experimental focus now has two aspects. First, compositions of the starting materials are being altered by blending the current suite of fly ashes with other fly ashes, ground glass cullet and silica fume to promote the formation and growth of well crystallized and highly adsorptive zeolites. Second, greater degrees of reaction at significantly lower temperatures are being promote by ball milling the fly ash prior to use, by the use of more concentrated caustic solutions, and by the addition of zeolite seeds to the reactants. In all cases studies will focus on the effect of structure type and degree of conversion on SO<sub>2</sub> adsorption. Future work will concentrate on the study of the effect of weathering on the suitability of converting fly ash into ...
Date: October 31, 1998
Partner: UNT Libraries Government Documents Department