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Fluorination Effect on the Conformational Properties of Alkanes

Description: A Series of fluorophores of the general formular P(CF2)nP and P(CF2)n-1CF3 has been synthesized. Copper catalyzed coupling of 1-bromopyrene and the corresponding mono and di-iodoperfluoroalkanes were used in most cases. For the n=3 dimer, a novel 1,w-perfluoroalkylation of pyrene via bis-decarboxylation of hexafluorogultaric acid was utilized. These compounds, along with suitable hydrocarbon analogs, are being used to study the flexibility of fluorocarbon chains using emission. We have found that the excimer formation for the fluorinated pyrene monomers is highly dependent on concentration and is less efficient than for pyene. Excimer formation for the fluorinated pyrene dimers is much more efficient than for the fluorocarbon monomers and is only slightly concentraion dependent. Steady-state emission spectra indicate hydrocarbon dimers-models form excimers more efficiently than the fluorinated dimers suggesting the fluorinated chains are stiffer than the hydrocarbons. We conducted the temperature-dependent studies and quantified the conformational difference.
Date: May 2002
Creator: Xu, Wenjian
Partner: UNT Libraries

Reforming petroleum-based fuels for fuel cell vehicles : composition-performance relationships.

Description: Onboard reforming of petroleum-based fuels, such as gasoline, may help ease the introduction of fuel cell vehicles to the marketplace. Although gasoline can be reformed, it is optimized to meet the demands of ICEs. This optimization includes blending to increase the octane number and addition of oxygenates and detergents to control emissions. The requirements for a fuel for onboard reforming to hydrogen are quite different than those for combustion. Factors such as octane number and flame speed are not important; however, factors such as hydrogen density, catalyst-fuel interactions, and possible catalyst poisoning become paramount. In order to identify what factors are important in a hydrocarbon fuel for reforming to hydrogen and what factors are detrimental, we have begun a program to test various components of gasoline and blends of components under autothermal reforming conditions. The results indicate that fuel composition can have a large effect on reforming behavior. Components which may be beneficial for ICEs for their octane enhancing value were detrimental to reforming. Fuels with high aromatic and naphthenic content were more difficult to reform. Aromatics were also found to have an impact on the kinetics for reforming of paraffins. The effects of sulfur impurities were dependent on the catalyst. Sulfur was detrimental for Ni, Co, and Ru catalysts. Sulfur was beneficial for reforming with Pt catalysts, however, the effect was dependent on the sulfur concentration.
Date: December 4, 2001
Creator: Kopasz, J. P.; Miller, L. E.; Ahmed, S.; Devlin, P. R. & Pacheco, M.
Partner: UNT Libraries Government Documents Department

Dynamics of intermediate-length alkane films absorbed on graphite

Description: The dynamics of flexible chain molecules near a solid interface is of fundamental interest in polymer science. This paper makes a preliminary report on a quasielastic neutron scattering study of the dynamics of monolayer films of C{sub 24}H{sub 66} adsorbed on graphite. Quasielastic scattering was observed at temperatures as low as {approximately}180 K, well below the monolayer melting temperature of 340 K. Preliminary analysis of the data indicates that at 230 K the entire molecule executes a rolling motion about its long axis while the terminal methyl groups exhibit relatively rapid reorientation.
Date: January 28, 2000
Creator: Herwig, K. W.; Fuhrmann, D.; Criswell, L.; Taub, H.; Hansen, F. Y.; Dimeo, R. et al.
Partner: UNT Libraries Government Documents Department

Safety testing of 18650-style Li-Ion cells

Description: To address lithium-ion cell safety issues in demanding power applications, electrical and thermal abuse tests were performed on 18650 sized cells. Video and electrically monitored abuse tests in air included short circuit, forced overcharge, forced reversal, and controlled overheating (thermal) modes. Controlled overheating tests to 200 C were performed in a sealed chamber under a helium atmosphere and the gases released from the cell during thermal runaway were analyzed at regular intervals using gas chromatography and mass spectrometry. In addition to alkane and alkene solvent breakdown fragments, significant H{sub 2} was detected and evidence that HF was evolved was also found.
Date: June 8, 2000
Partner: UNT Libraries Government Documents Department

{sup 17}O NMR investigation of oxidative degradation in polymers under gamma-irradiation

Description: The {gamma}-irradiated-oxidation of pentacontane (C{sub 50}H{sub 102}) and the polymer polyisoprene was investigated as a function of oxidation level using {sup 17}O nuclear magnetic resonance (NMR) spectroscopy. It is demonstrated that by using {sup 17}O labeled O{sub 2} gas during the {gamma}-irradiation process, details about the oxidative degradation mechanisms can be directly obtained from the analysis of the {sup 17}O NMR spectra. Production of carboxylic acids is the primary oxygen-containing functionality during the oxidation of pentacontane, while ethers and alcohols are the dominant oxidation product observed for polyisoprene. The formation of ester species during the oxidation process is very minor for both materials, with water also being produced in significant amounts during the radiolytic oxidation of polyisoprene. The ability to focus on the oxidative component of the degradation process using {sup 17}O NMR spectroscopy demonstrates the selectivity of this technique over more conventional approaches.
Date: March 8, 2000
Partner: UNT Libraries Government Documents Department

Effect of catalyst structure on oxidative dehydrogenation of ethane and propane on alumina-supported vanadia

Description: The catalytic properties of Al2O3-supported vanadia with a wide range of VOx surface density (1.4-34.2 V/nm2) and structure were examined for the oxidative dehydrogenation of ethane and propane. UV-visible and Raman spectra showed that vanadia is dispersed predominantly as isolated monovanadate species below {approx}2.3 V/nm2. As surface densities increase, two-dimensional polyvanadates appear (2.3-7.0 V/nm2) along with increasing amounts of V2O5 crystallites at surface densities above 7.0 V/nm2. The rate constant for oxidative dehydrogenation (k1) and its ratio with alkane and alkene combustion (k2/k1 and k3/k1, respectively) were compared for both alkane reactants as a function of vanadia surface density. Propene formation rates (per V-atom) are {approx}8 times higher than ethene formation rates at a given reaction temperature, but the apparent ODH activation energies (E1) are similar for the two reactants and relatively insensitive to vanadia surface density. Ethene and propene formation rates (per V-atom) are strongly influenced by vanadia surface density and reach a maximum value at intermediate surface densities ({approx}8 V/nm2). The ratio of k2/k1 depends weakly on reaction temperature, indicating that activation energies for alkane combustion and ODH reactions are similar. The ratio of k2/k1 is independent of surface density for ethane, but increase slightly with vanadia surface density for propane, suggesting that isolated structures prevalent at low surface densities are slightly more selective for alkane dehydrogenation reactions. The ratio of k3/k1 decreases markedly with increasing reaction temperature for both ethane and propane ODH. Thus, the apparent activation energy for alkene combustion (E3) is much lower than that for alkane dehydrogenation (E1) and the difference between these two activation energies decreases with increasing surface density. The lower alkene selectivities observed at high vanadia surface densities are attributed to an increase in alkene adsorption enthalpies with increasing vanadia surface density. The highest yield of alkene is obtained for catalysts ...
Date: September 11, 2001
Creator: Argyle, Morris D.; Chen, Kaidong; Bell, Alexis T. & Iglesia, Enrique
Partner: UNT Libraries Government Documents Department

Detailed structural characterization of the grafting of [Ta(=CHtBu)(CH2tBu)3] and [Cp*TaMe4] on silica partially dehydroxylated at 700 C and the activity of the grafted complexes toward alkane metathesis

Description: The reaction of [Ta({double_bond}CHtBu)(CH{sub 2}tBu){sub 3}] or [Cp*Ta(CH{sub 3}){sub 4}] with a silica partially dehydroxylated at 700 C gives the corresponding monosiloxy surface complexes [({triple_bond}SiO)Ta({double_bond}CHtBu)(CH{sub 2}tBu){sub 2}] and [({triple_bond}SiO)Ta(CH{sub 3}){sub 3}Cp*] by eliminating a {sigma}-bonded ligand as the corresponding alkane (H-CH{sub 2}tBu or H-CH{sub 3}). EXAFS data show that an adjacent siloxane bridge of the surface plays the role of an extra surface ligand, which most likely stabilizes these complexes as in [({triple_bond}SiO)Ta({double_bond}CHtBu)(CH{sub 2}tBu){sub 2}({triple_bond}SiOSi{triple_bond})] (1a') and [({triple_bond}SiO)Ta(CH{sub 3}){sub 3}Cp*({triple_bond}SiOSi{triple_bond})] (2a'). In the case of [({triple_bond}SiO)Ta({double_bond}CHtBu)(CH{sub 2}tBu){sub 2}({triple_bond}SiOSi{triple_bond})], the structure is further stabilized by an additional interaction: a C-H agostic bond as evidenced by the small J coupling constant for the carbenic C-H (H{sub C-H} = 80 Hz), which was measured by J-resolved 2D solid-state NMR spectroscopy. The product selectivity in propane metathesis in the presence of [({triple_bond}SiO)Ta({double_bond}CHtBu)-(CH{sub 2}tBu){sub 2}({triple_bond}SiOSi{triple_bond})] (1a') as a catalyst precursor and the inactivity of the surface complex [({triple_bond}SiO)Ta-(CH{sub 3}){sub 3}Cp*({triple_bond}SiOSi{triple_bond})] (2a') show that the active site is required to be highly electrophilic and probably involves a metallacyclobutane intermediate.
Date: August 30, 2004
Creator: Le Roux, Erwan; Chabanas, Mathieu; Baudouin, Anne; de Mallmann, Aimery; Coperet, Christophe; Quadrelli, E. Allesandra et al.
Partner: UNT Libraries Government Documents Department

Auxiliary basis expansions for large-scale electronic structure calculations

Description: One way to reduce the computational cost of electronic structure calculations is to employ auxiliary basis expansions to approximate 4 center integrals in terms of 2 and 3-center integrals, usually using the variationally optimum Coulomb metric to determine the expansion coefficients. However the long-range decay behavior of the auxiliary basis expansion coefficients has not been characterized. We find that this decay can be surprisingly slow. Numerical experiments on linear alkanes and a toy model both show that the decay can be as slow as 1/r in the distance between the auxiliary function and the fitted charge distribution. The Coulomb metric fitting equations also involve divergent matrix elements for extended systems treated with periodic boundary conditions. An attenuated Coulomb metric that is short-range can eliminate these oddities without substantially degrading calculated relative energies. The sparsity of the fit coefficients is assessed on simple hydrocarbon molecules, and shows quite early onset of linear growth in the number of significant coefficients with system size using the attenuated Coulomb metric. This means it is possible to design linear scaling auxiliary basis methods without additional approximations to treat large systems.
Date: April 4, 2005
Creator: Jung, Yousung; Sodt, Alexander; Gill, Peter W.M. & Head-Gordon, Martin
Partner: UNT Libraries Government Documents Department

Olefin Recovery from Chemical Industry Waste Streams

Description: The objective of this project was to develop a membrane process to separate olefins from paraffins in waste gas streams as an alternative to flaring or distillation. Flaring these streams wastes their chemical feedstock value; distillation is energy and capital cost intensive, particularly for small waste streams.
Date: November 21, 2003
Creator: Costa, A.R. Da; Daniels, R.; Jariwala, A.; He, Z.; Morisato, A.; Pinnau, I. et al.
Partner: UNT Libraries Government Documents Department

Ultrafast Spectroscopy of Delocalized Excited States of the Hydrated Electron

Description: Research under support of this grant has been focused on the understanding of highly delocalized ''conduction-band-like'' excited states of solvated electrons in bulk water, in water trapped in the core of reverse micelles, and in alkane solvents. We have strived in this work to probe conduction-band-like states by a variety of ultrafast spectroscopy techniques. (Most of which were developed under DOE support in a previous funding cycle.) We have recorded the optical spectrum of the hydrated electron for the first time. This was accomplished by applying a photo-detrapping technique that we had developed in a previous funding cycle, but had not yet been applied to characterize the actual spectrum. In the cases of reverse micelles, we have been investigating the potential role of conduction bands in the electron attachment process and the photoinduced detrapping, and have published two papers on this topic. Finally, we have been exploring solvated electrons in isooctane from various perspectives. All of these results strongly support the conclusion that optically accessible, highly delocalized electronic states exist in these various media.
Date: September 28, 2005
Creator: Barbara, Paul F.
Partner: UNT Libraries Government Documents Department

Investigation of microwave transitions and nonlinear magneto-optical rotation in anti-relaxation-coated cells

Description: Using laser optical pumping, widths and frequency shifts are determined for microwave transitions between the components of the ground-state hyperfine structure for {sup 85}Rb and {sup 87}Rb atoms contained in vapor cells with alkane anti-relaxation coatings. The results are compared with data on Zeeman relaxation obtained in nonlinear magneto-optical rotation (NMOR) experiments, a comparison important for quantitative understanding of spin-relaxation mechanisms in coated cells. By comparing cells manufactured over a forty-year period we demonstrate the long-term stability of coated cells, which may be useful for atomic clocks and magnetometers.
Date: June 4, 2004
Creator: Budker, D.; Hollberg, L.; Kimball, D.F.; Kitching, J.; Pustclny, S.; Robinson, H.G. et al.
Partner: UNT Libraries Government Documents Department

Recovery of semi-volatile organic compounds during sample preparation: Compilation for characterization of airborne particulate matter

Description: Semi-volatile compounds present special analytical challenges not met by conventional methods for analysis of ambient particulate matter (PM). Accurate quantification of PM-associated organic compounds requires validation of the laboratory procedures for recovery over a wide volatility and polarity range. To meet these challenges, solutions of n-alkanes (nC{sub 12} to nC{sub 40}) and polycyclic aromatic hydrocarbons PAHs (naphthalene to benzo[ghi]perylene) were reduced in volume from a solvent mixture (equal volumes of hexane, dichloromethane and methanol), to examine recovery after reduction in volume. When the extract solution volume reached 0.5 mL the solvent was entirely methanol, and the recovery averaged 60% for n-alkanes nC{sub 12} to nC{sub 25} and PAHs from naphthalene to chrysene. Recovery of higher MW compounds decreased with MW, because of their insolubility in methanol. When the walls of the flasks were washed with 1 mL of equal parts hexane and dichloromethane (to reconstruct the original solvent composition), the recovery of nC{sub 18} and higher MW compounds increased dramatically, up to 100% for nC{sub 22}-nC{sub 32} and then slowly decreasing with MW due to insolubility. To examine recovery during extraction of the components of the High Capacity Integrated Gas and Particle Sampler, the same standards were used to spike its denuders and filters. For XAD-4 coated denuders and filters, normalized recovery was > 95% after two extractions. Recovery from spiked quartz filters matched the recovery from the coated surfaces for alkanes nC{sub 18} and larger, and for fluoranthene and larger PAHs. Lower MW compounds evaporated from the quartz filter with the spiking solvent. This careful approach allowed quantification of organics by correcting for volatility- and solubility-related sample preparation losses. This method is illustrated for an ambient sample collected with this sampler during the Texas Air Quality Study 2000.
Date: May 1, 2002
Creator: Swartz, Erick; Stockburger, Leonard & Gundel, Lara
Partner: UNT Libraries Government Documents Department


Description: This first quarter report of 2002 describes progress on a project funded by the U.S. Department of Energy (DOE) to test a hybrid sulfur recovery process for natural gas upgrading. The process concept represents a low cost option for direct treatment of natural gas streams to remove H{sub 2}S in quantities equivalent to 0.2-25 metric tons (LT) of sulfur per day. This process is projected to have lower capital and operating costs than the competing technologies, amine/aqueous iron liquid redox and amine/Claus/tail gas treating, and have a smaller plant footprint, making it well suited to both on-shore and offshore applications. CrystaSulf{sup SM} (service mark of CrystaTech, Inc.) is a new nonaqueous sulfur recovery process that removes hydrogen sulfide (H{sub 2}S) from gas streams and converts it into elemental sulfur. CrystaSulf features high sulfur recovery similar to aqueous-iron liquid redox sulfur recovery processes, but differs from the aqueous processes in that CrystaSulf controls the location where elemental sulfur particles are formed. In the hybrid process, approximately 1/3 of the total H{sub 2}S in the natural gas is first oxidized to SO{sub 2} at low temperatures over a heterogeneous catalyst. Low temperature oxidation is done so that the H{sub 2}S can be oxidized in the presence of methane and other hydrocarbons without oxidation of the hydrocarbons. The project involves the development of a catalyst using laboratory/bench-scale catalyst testing, and then demonstration of the catalyst at CrystaTech's pilot plant in west Texas. In a previous reporting period tests were done to determine the effect of hydrocarbons such as n-hexane on catalyst performance with and without H{sub 2}S present. The experiments showed that hexane oxidation is suppressed when H{sub 2}S is present. Hexane represents the most reactive of the C1 to C6 series of alkanes. Since hexane exhibits low reactivity under H{sub 2}S oxidation ...
Date: April 1, 2002
Creator: Srinivas, Girish; Gebhard, Steven C. & DeBerry, David W.
Partner: UNT Libraries Government Documents Department

Probing the Conformational Distributions of Sub-Persistence Length DNA

Description: We have measured the bending elasticity of short double-stranded DNA (dsDNA) chains through small-angle X-ray scattering from solutions of dsDNA-linked dimers of gold nanoparticles. This method, which does not require exertion of external forces or binding to a substrate, reports on the equilibrium distribution of bending fluctuations, not just an average value (as in ensemble FRET) or an extreme value (as in cyclization), and in principle provides a more robust data set for assessing the suitability of theoretical models. Our experimental results for dsDNA comprising 42-94 basepairs (bp) are consistent with a simple worm-like chain model of dsDNA elasticity, whose behavior we have determined from Monte Carlo simulations that explicitly represent nanoparticles and their alkane tethers. A persistence length of 50 nm (150 bp) gave a favorable comparison, consistent with the results of single-molecule force-extension experiments on much longer dsDNA chains, but in contrast to recent suggestions of enhanced flexibility at these length scales.
Date: June 8, 2009
Creator: Mastroianni, Alexander; Sivak, David; Geissler, Phillip & Alivisatos, Paul
Partner: UNT Libraries Government Documents Department

Supplemental Material: Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Linear Alkanes (C5 thru C16) Based on the Abraham Model

Description: This document includes supplemental material to an article titled "Enthalpy of solvation correlations for gaseous solutes dissolved in linear alkanes (C5 thru C16) based on the Abraham model," published in QSAR & Combinatorial Science.
Date: June 2007
Creator: Mintz, Christina; Burton, Katherine; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Partner: UNT College of Arts and Sciences

Final Report for Grant DE-FG05-94ER14421 Period 11/1/2001-10/31/2002 Molecular Modeling and Simulation of Aqueous Electrolyte Systems

Description: Our proposal focused on the following research areas: (1) Development of intermolecular potentials for water and aqueous solutions; (2) Molecular-based study of polymorphic phase transitions and growth of nanocrystalline aggregates in hydrothermal solutions; (3) Molecular simulation of ion-pairing in high-temperature high-pressure electrolyte solutions; and (4) SAFT equation of state modeling of supercritical aqueous solutions - (a) Solubility of alkanes in supercritical water, and (b) Ion speciation in ambient and supercritical aqueous solutions We have made progress in all four areas, details of which are described in the paper. Before doing so, however, we reflect on some of the significant changes impacting the research program during the past year.
Date: October 30, 2002
Creator: Cummings, Peter T. & McCabe, Clare
Partner: UNT Libraries Government Documents Department

Separation of Olefin/Paraffin Mixtures with Carrier Facilitated Membrane Final Report

Description: This document describes the results of a DOE funded joint effort of Membrane Technology and Research Inc. (MTR), SRI International (SRI), and ABB Lummus (ABB) to develop facilitated transport membranes for olefin/paraffin separations. Currently, olefin/paraffin separation is done by distillation—an extremely energy-intensive process because of the low relative volatilities of olefins and paraffins. If facilitated transport membranes could be successfully commercialized, the potential energy savings achievable with this membrane technology are estimated to be 48 trillion Btu per year by the year 2020. We discovered in this work that silver salt-based facilitated transport membranes are not stable even in the presence of ideal olefin/paraffin mixtures. This decline in membrane performance appears to be caused by a previously unrecognized phenomenon that we have named olefin conditioning. As the name implies, this mechanism of performance degradation becomes operative once a membrane starts permeating olefins. This project is the first study to identify olefin conditioning as a significant factor impacting the performance of facilitated olefin transport membranes. To date, we have not identified an effective strategy to mitigate the impact of olefin conditioning. other than running at low temperatures or with low olefin feed pressures. In our opinion, this issue must be addressed before further development of facilitated olefin transport membranes can proceed. In addition to olefin conditioning, traditional carrier poisoning challenges must also be overcome. Light, hydrogen, hydrogen sulfide, and acetylene exposure adversely affect membrane performance through unwanted reaction with silver ions. Harsh poisoning tests with these species showed useful membrane lifetimes of only one week. These tests demonstrate a need to improve the stability of the olefin complexing agent to develop membranes with lifetimes satisfactory for commercial application. A successful effort to improve membrane coating solution stability resulted in the finding that membrane performance loss could be reversed for all poisoning ...
Date: March 12, 2007
Creator: Merkel, T.C.; Blanc, R.; Zeid, J.; Suwarlim, A.; Firat, B.; Wijmans, H. et al.
Partner: UNT Libraries Government Documents Department

The Dynamics of Adsorption on Clean and Adsorbate-Modified Transition Metal and Metal Oxide Surfaces

Description: Research directed toward understanding the dynamical factors governing the adsorption of molecules typically involved in heterogeneous catalytic processes has been continued. Adsorption is the first step in any catalytic process, and predictions of rates of adsorption are fundamental to calculations of rates of catalytic reactions. Dissociative adsorption can occur either directly upon impact with the surface or as the result of the migration of a temporarily trapped species across the surface. Alkane activation exhibits both of these pathways for reaction on metal surfaces. We have focused on the dynamics of dissociative adsorption of low molecular weight alkanes on single crystal surfaces of platinum group metals. The overall objective of these studies was to make a quantitative comparison of the dissociation probabilities of C{sub 2}-C{sub 4} alkanes on different metals in order to assess the effects of the structures of the different alkanes and the intrinsic differences of the metals on reactivity. First, an unusual and somewhat unexpected difference is observed in the reactivity of linear and branched alkanes. Further, the reactivity of each alkane is significantly higher on Pt(111) than on Pd(111). It has also been observed that the trapping probabilities for the alkanes are higher on Pd(111) due to a larger dissipation of energy to lattice vibrations upon collision, suggesting that energy dissipation in the reaction coordinate into phonons may be involved in dissociative adsorption. We have thus focused on the dynamics of dissociative adsorption of low molecular weight alkanes on single crystal surfaces of platinum, palladium and nickel in order to assess the role of energy dissipation from the incident molecule and the differences of the reactivity of the different metals. We observe that the reactivity of each of the alkanes studied to date differs by only a small amount. On the contrary, due to the dissipation of ...
Date: March 31, 2006
Creator: Madix, Robert J.
Partner: UNT Libraries Government Documents Department

Near-Edge X-ray Absorption Fine Structure Spectroscopy of Diamondoid Thiol Monolayers on Gold

Description: Diamondoids, hydrocarbon molecules with cubic-diamond-cage structures, have unique properties with potential value for nanotechnology. The availability and ability to selectively functionalize this special class of nanodiamond materials opens new possibilities for surface-modification, for high-efficiency field emitters in molecular electronics, as seed crystals for diamond growth, or as robust mechanical coatings. The properties of self-assembled monolayers (SAMs) of diamondoids are thus of fundamental interest for a variety of emerging applications. This paper presents the effects of thiol substitution position and polymantane order on diamondoid SAMs on gold using near-edge X-ray absorption fine structure spectroscopy (NEXAFS) and X-ray photoelectron spectroscopy (XPS). A framework to determine both molecular tilt and twist through NEXAFS is presented and reveals highly ordered diamondoid SAMs, with the molecular orientation controlled by the thiol location. C 1s and S 2p binding energies are lower in adamantane thiol than alkane thiols on gold by 0.67 {+-} 0.05 eV and 0.16 {+-} 0.04 eV respectively. These binding energies vary with diamondoid monolayer structure and thiol substitution position, consistent with different amounts of steric strain and electronic interaction with the substrate. This work demonstrates control over the assembly, in particular the orientational and electronic structure, providing a flexible design of surface properties with this exciting new class of diamond clusters.
Date: November 27, 2007
Creator: Willey, T M; Fabbri, J; Lee, J I; Schreiner, P; Fokin, A A; Tkachenko, B A et al.
Partner: UNT Libraries Government Documents Department

Hydrogen Generation from Biomass-Derived Surgar Alcohols via the Aqueous-Phase Carbohydrate Reforming (ACR) Process

Description: This project involved the investigation and development of catalysts and reactor systems that will be cost-effective to generate hydrogen from potential sorbitol streams. The intention was to identify the required catalysts and reactors systems as well as the design, construction, and operation of a 300 grams per hour hydrogen system. Virent was able to accomplish this objective with a system that generates 2.2 kgs an hour of gas containing both hydrogen and alkanes that relied directly on the work performed under this grant. This system, funded in part by the local Madison utility, Madison, Gas & Electric (MGE), is described further in the report. The design and development of this system should provide the necessary scale-up information for the generation of hydrogen from corn-derived sorbitol.
Date: June 30, 2006
Creator: Cortright, Randy
Partner: UNT Libraries Government Documents Department

Temperature control in a 30 stage, 5-cm Centrifugal Contactor Pilot Plant

Description: Temperature profile testing was performed using a 30 stage 5-cm centrifugal contactor pilot plant. These tests were performed to evaluate the ability to control process temperature by adjusting feed solution temperatures. This would eliminate the need for complex jacketed heat exchanger installation on the centrifugal contactors. Thermocouples were installed on the inlet and outlets of each stage, as well as directly in the mixing zone of several of the contactor stages. Lamp oil, a commercially available alkane mixture of C14 to C18 chains, and tap water adjusted to pH 2 with nitric acid were the solution feeds for the temperature profile testing. Temperature data profiles for an array of total throughputs and contactor rpm values for both single-phase and two-phase systems were collected with selected profiles. The total throughput ranged from 0.5-1.4 L/min with rotor speeds from 3500-4000 rpm. Inlet solution temperatures ranging from ambient up to 50 °C were tested. Results of the two-phase temperature profile testing are detailed
Date: September 1, 2009
Creator: Law, Jack D.; Garn, Troy G. & Meikrantz, David H.
Partner: UNT Libraries Government Documents Department

Theoretical Treatment of the Thermophysical Properties of Fluids Containing Chain-like Molecules

Description: This research program was designed to enhance our understanding of the behavior of fluids and fluid mixtures containing chain-like molecules. The original objective was to explain and predict the experimentally observed thermophysical properties, including phase equilibria and dynamics, of systems containing long flexible molecules ranging in length from alkanes to polymers. Over the years the objectives were expanded to include the treatment of molecules that were not chain-like. Molecular dynamics and Monte Carlo computer simulations were used to investigate how variations in molecular size, shape and architecture influence the types of phase equilibria, thermodynamic properties, structure and surface interactions that are observed experimentally. The molecular insights and theories resulting from this program could eventually serve as the foundation upon which to build correlations of the properties of fluids that are both directly and indirectly related to the Nation’s energy resources including: petroleum, natural gas, and polymer solutions, melts, blends, and materials.
Date: November 14, 2008
Creator: Hall, Carol K.
Partner: UNT Libraries Government Documents Department