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At least 721 records · Page 40

Flat-Histogram Monte Carlo as an Efficient Tool To Evaluate Adsorption Processes Involving Rigid and Deformable Molecules

Monte Carlo simulations are the foundational technique for predicting thermodynamic properties of open systems where the process of interest involves the exchange of particles. Thus, they have been used extensively to computationally evaluate the adsorption properties of nanoporous materials and are critical for the in silico identification of promising materials for a variety of gas storage and chemical separation applications. In this work we demonstrate that a well-known biasing technique, known as “flat-histogram” sampling, can be combined with temperature extrapolation of the free energy landscape to efficiently provide significantly more useful thermodynamic information than standard open ensemble MC simulations. Namely, we can accurately compute the isosteric heat of adsorption and number of particles adsorbed for various adsorbates over an extremely wide range of temperatures and pressures from a set of simulations at just one temperature. We extend this derivation of the temperature extrapolation to adsorbates with intramolecular degrees of freedom when Rosenbluth sampling is employed. Consequently, the working capacity and isosteric heat can be computed for any given combined temperature/pressure swing adsorption process for a large range of operating conditions with both rigid and deformable adsorbates. Finally, continuous thermodynamic properties can be computed with this technique at very moderate computational cost, thereby providing a strong case for its application to the in silico identification of promising nanoporous adsorbents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Technical Report Cellulosic Based Black Liquor Gasification and Fuels Plant Final Technical Report

The Cellulosic Based Black Liquor Gasification and Fuels Plant Project was developed to construct a black liquor to Methanol biorefinery in Escanaba, Michigan. The biorefinery was to be co-located at the existing pulp and paper mill, NewPage’s Escanaba Paper Mill and when in full operation would: • Generate renewable energy for Escanaba Paper Mill • Produce Methanol for transportation fuel of further refinement to Dimethyl Ether • Convert black liquor to white liquor for pulping. Black liquor is a byproduct of the pulping process and as such is generated from abundant and renewable lignocellulosic biomass. The biorefinery would serve to validate the thermochemical pathway and economic models for black liquor gasification. It was a project goal to create a compelling new business model for the pulp and paper industry, and support the nation’s goal for increasing renewable fuels production and reducing its dependence on foreign oil. NewPage Corporation planned to replicate this facility at other NewPage Corporation mills after this first demonstration scale plant was operational and had proven technical and economic feasibility. An overview of the process begins with black liquor being generated in a traditional Kraft pulping process. The black liquor would then be gasified to produce synthesis gas, sodium carbonate and hydrogen sulfide. The synthesis gas is then cleaned with hydrogen sulfide and carbon dioxide removed, and fed into a Methanol reactor where the liquid product is made. The hydrogen sulfide is converted into polysulfide for use in the Kraft pulping process. Polysulfide is a known additive to the Kraft process that increases pulp yield. The sodium carbonate salts are converted to caustic soda in a traditional recausticizing process. The caustic soda is then part of the white liquor that is used in the Kraft pulping process. Cellulosic Based Black Liquor Gasification and Fuels Plant project set out to prove that black liquor gasification could produce transportation fuels and produce pulp at the same time. This has the added advantage of reducing or eliminating the need for a recovery boiler. The recovery boiler is an extremely expensive unit operation in the Kraft process and is key to the chemical recovery system that makes the Kraft process successful. Going to a gasification process with potentially higher energy efficiency, improve the pulping process and be more efficient with the use of wood. At the same time a renewable fuel product can be made. Cellulosic Based Black Liquor Gasification and Fuels Plant progressed with the design of the mill as Chemrec continued to work on their pilot plant data gathering. The design information helped to guide the pilot plant and vice versa. In the end, the design details showed that the process was technically feasible. However, at the relatively small size of this plant the specific capital cost was very high and could only be considered if the pulp operation needed to replace the recovery boiler. Some of the reasons for the costs being high are attributed to the many constraints that needed to be addressed in the pulping process. Additionally, the Methanol product did not have a vehicle fuel supply chain to enter into. A different product selection could have eliminated this issue. However, with the selected design, the installation at Escanaba Paper Mill was not economically feasible and the project was not pursued further.

09 BIOMASS FUELS↗

Understanding Mass Transport in Copper Electrolyte-Based Dye-Sensitized Solar Cells

Copper redox shuttles, particularly [Cu(tmby) 2 ] 2+/1+ (tmby = bis(4,4',6,6'-tetramethyl-2,2'-bipyridine)), proved to be among the best electrolytes for dye-sensitized solar cells (DSCs), realizing higher power conversion efficiencies both under full sun and indoor illumination than conventional iodide/triiodide and cobalt electrolytes. Even though [Cu(tmby) 2 ] 2+/1+ renders a relatively higher performance, this metal complex is bulky and is limited by mass transport. Since the regeneration of the dye ground state by Cu I and the reaction of Cu II at the counter electrode are comparatively faster processes, the efficiency of DSC involving Cu I /Cu II electrolytes under relatively high light intensities is largely governed by the diffusion of Cu I /Cu II species. Understanding mass transport in these solar cells will enable further improvements in the performance of such copper-based DSCs. Here in the present study, the role of illumination intensity on the photogenerated current and its relationship to mass transport is evaluated using the best cosensitized dye (D35:XY1) and copper electrolyte ([Cu(tmby) 2 ] 2+/1+ ) combination.

14 SOLAR ENERGY↗

Recovery of valuable metals from electronic waste using a novel ammonia-based hydrometallurgical process

The growing quantity of waste electrical and electronic equipment (WEEE), also known as electronic waste (E-waste), has been an area of growing public concern. The abundance of valuable metals contained in waste printed circuit boards (WPCBs) has made it a promising secondary resource, especially for Cu and Au. Although the recovery of metals from WPCBs via hydrometallurgical routes has been studied extensively over the past 20 years, most of the research has been limited in the laboratory. In current hydrometallurgical processes, strong acids and expensive oxidizers are often used to ensure a high recovery of metals without considering the sustainability aspects of the environment and economics. To improve upon current hydrometallurgical offerings, the current study seeks to develop an energy-saving, environmentally friendly, economic and sustainable process to efficiently recover the valuable metals from real-world end-of-life WPCBs. The new contributions presented in this study are 1) design and evaluation of a comprehensive hydrometallurgical flowsheet; 2) employment of real end-of-life PCBs as feed materials in an investigation on Cu-NH3 leaching kinetics; 3) further application of kinetic model on a counter flow process simulation; and 4) evaluation of the influences by co-existing metals in Au-S2O3 leaching and recommendation for favorable leaching conditions.

01 COAL, LIGNITE, AND PEAT↗

Applying mobile technology to data collection for environmental characterization and remediation, beyond the science - 15453

The rapid advancements of our time bring us new methods of analysis that enhance the accuracy and sensitivity of measurement, improving the science used to solve problems and meet our objectives. What is often overlooked in our industry are the technology advancements that can dramatically improve the speed, accuracy and completeness by which those data can be collected, communicated, managed and reported. In addition, in the time used to generate and collect the analytical data, the technology collects, manages and reports other process data that can be used to better manage and facilitate our business process improving efficiency and communications as well as providing the information needed to track and manage cost and schedule. Good information management practices, including the use of innovative technology solutions like mobile data collection, are the drivers for project implementation. However, experience has highlighted key success factors that will maximize the level of success and benefit realized by the project. These factors include: -A comprehensive, working knowledge of operational objectives; - Detailed, documented process and data work-flows; - Effective technology selection and/or development (right tool for the job); - Complete integration of the technology into day to day work practice accomplished through effective training and implementation planning. Once this formula is in place, and executed consistently, it can be applied to any environmental investigation and/or remediation scenario. The proof is in the calculated return on investment and captured lessons learned for each project. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Application of metabolic controls for the maximization of lipid production in semicontinuous fermentation

Significance This work establishes a semicontinuous process for efficient and complete upgrading of low-strength acetic acid into lipids. By implementing control strategies in response to the time-varying nature of cell metabolism, we achieved and sustained lipid yields close to the theoretical maximum while maintaining high productivities. The control algorithm was designed to respond to readily available real-time measurements and basic principles, which is ideal for industrial applications. Overall, our process scheme can directly take in dilute nutrient streams that are difficult and costly to purify and is able to biologically convert them into highly concentrated value-added products. This design significantly reduces the energy costs associated with processes using dilute feedstocks, which typically require initial concentration of the feed.

09 BIOMASS FUELS↗

Pulsed Electric Field Processing of Apples

Pulsed electric field (PEF) processing is a nonthermal technology that has the potential to improve the efficiency of apple processing, particularly for firm cultivars that are growing in popularity. This study evaluated the effects of PEF pretreatment on the processability and product quality of Cosmic Crisp apples, a modern cultivar known for its firmness. Apples were treated with PEF and assessed for tissue softening, mechanical energy requirements, particle size reduction, browning tendencies, and juice yield. PEF treatment significantly softened the apple tissue, as demonstrated by reduced compression forces in Instron testing, and this softening translated to decreased grinding energy during applesauce production. There were no changes to the particle size distribution of the resulting applesauce. PEF treatment also altered browning behavior and produced higher juice yields following mechanical disruption, suggesting enhanced membrane permeability and mass transfer. Together, these results show that PEF pretreatment can reduce mechanical energy demands and increase extractability without reducing product quality in firm apple varieties. These outcomes highlight the potential of PEF to increase the value recovered from processing-grade apples and to support more efficient and sustainable apple processing operations.

32 - ENERGY CONSERVATION, CONSUMPTION, AND UTILIZA↗

A novel coupling of noise reduction algorithms for particle flow simulations

Proper orthogonal decomposition (POD) and its extension based on time-windows have been shown to greatly improve the effectiveness of recovering smooth ensemble solutions from noisy particle data. However, to successfully de-noise any molecular system, a large number of measurements still need to be provided. In order to achieve a better efficiency in processing time-dependent fields, we have combined POD with a well-established signal processing technique, wavelet-based thresholding. In this novel hybrid procedure, the wavelet filtering is applied within the POD domain and referred to as WAVinPOD. The algorithm exhibits promising results when applied to both synthetically generated signals and particle data. In this work, the simulations compare the performance of our new approach with standard POD or wavelet analysis in extracting smooth profiles from noisy velocity and density fields. Numerical examples include molecular dynamics and dissipative particle dynamics simulations of unsteady force- and shear-driven liquid flows, as well as phase separation phenomenon. Simulation results confirm that WAVinPOD preserves the dimensionality reduction obtained using POD, while improving its filtering properties through the sparse representation of data in wavelet basis. This paper shows that WAVinPOD outperforms the other estimators for both synthetically generated signals and particle-based measurements, achieving a higher signal-to-noise ratio from a smaller number of samples. The new filtering methodology offers significant computational savings, particularly for multi-scale applications seeking to couple continuum informations with atomistic models. It is the first time that a rigorous analysis has compared de-noising techniques for particle-based fluid simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Towards computational design of zeolite catalysts for CO 2 reduction

Carbon dioxide, an energy waste by-product with significant environmental consequences can be utilized and converted into useful chemical products such as formic acid, formaldehyde, methanol or methane, but more energy and cost efficient catalytic processes are required. Here we develop the methodology for the intelligent selection of porous zeolites for dual-adsorption of hydrogen and carbon dioxide as templates for preparing the optimal catalytic environment for carbon dioxide reduction. Useful zeolite catalysts were computationally screened from over 300 thousand zeolite structures using a combination of molecular simulation and machine-learning techniques. Several of the top candidates were very promising energy-efficient templates for catalysis with the potential to perform at 50% above conventional reactors. As a result, it is also found that an optimal cavity size of around 6 Å is required to maximize the change in entropy–enthalpy upon adsorption with a maximum void space >30% to boost product formation per volume of material.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Efficient, reliable and cost-effective reversible solid oxide cell technology for hydrogen and electricity production

This report summarizes the work performed by University of California San Diego (UCSD) – OxEon Energy LLC (OxEon) for the U. S. Department of Energy/National Energy Technology Laboratory (DOE/NETL) under Cooperative Agreement DE-FE0031940 entitled “Efficient, Reliable and Cost Effective Reversible Solid Oxide Cell Technology for Hydrogen and Electricity Production”. This reversible solid oxide cell (RSOC) technology has two main novel elements: (i) a compact and low-cost stack architecture that consists of multi-cell cell modules in electrical parallel and series connections and (ii) high performance and fuel-flexible reversible cells with electrodes or all components made by sputtering deposition process for efficient operation in both fuel cell (power generation) and electrolysis (hydrogen production) modes.

30 DIRECT ENERGY CONVERSION↗

Radiation Chemistry Research for Improved Nuclear Fuel Cycles

Nuclear energy is a key component of a global, low-carbon energy future. One of the challenges facing large-scale deployment of nuclear power is the long-term disposition of used nuclear fuel. Due to the political and technical challenges of siting deep geologic storage facilities, reprocessing of used nuclear fuel is desirable to reduce the total volume and decay heat of waste requiring long-term storage, enabling efficient usage of geologic storage repositories. However nuclear fuel reprocessing is complicated by intense multi-component radiation fields that degrade solvent systems that are used for this purpose. Resulting radiolytic degradation can result in reduced performance over time, and generation of additional waste. Thus, an understanding of the radiation-induced chemistry of these reprocessing solvent systems is crucial to for the development of new, radiation-resistant processes for efficiently treating used nuclear fuel. Controlled irradiation experiments combined with high-performance chromatography and mass spectrometry have provided comprehensive knowledge of radiolytic degradation pathways and kinetics, which is needed to predict the effect of radiation-induced chemistry on the performance of the nuclear fuel reprocessing technology. This talk will give an overview of recent progress in research on the radiation chemistry of fuel reprocessing molecules conducted by the Idaho National Laboratory Center for Radiation Chemistry Research (CR2) in conjunction with the Molecular Mass Spectrometry and Chromatography group.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Food Industry Co-streams: Potential Raw Materials for Biodegradable Mulch Film Applications

Vast amounts of co-streams are generated from plant and animal-based food processing industries. Efficient utilization of these co-streams is important from an economic and environmental perspective. Non-utilization or under-utilization of co-streams results in loss of potential revenues, increased disposal cost of these products and environmental pollution. At present, extensive research is taking place around the globe towards recycling of co-streams to generate value-added products. This review evaluates various co-streams from food processing industries as raw materials in developing biodegradable agricultural mulching applications. Among the agriculture-based co-streams, potato peels, tomato peels, carrot residues, apple pomace, coffee residues and peanut residues were reviewed with respect to production amount, composition, film forming components and film forming capabilities. Similarly, selected co-streams from slaughterhouses, poultry and fish processing industries were also reviewed and evaluated for the same purpose.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Influence of Process Parameters and Absorber Thickness on Efficiency of Polycrystalline CdSeTe/CdTe Thin Film Solar Cells

Graded absorbers devices with with CdSe 0.4 Te 0.6 (molar basis) and CdTe were fabricated. CdCl 2 treatment time, post-deposition CdCl 2 anneal time and thicknesses of CdSeTe and CdTe layers were varied. Photoluminescence and electrical measurements were performed on the fabricated devices. Results revealed that the individual thicknesses of CdSeTe and CdTe is critical to overall efficiency of the devices. Device fabricated on substrate with 0.5 μm CdSeTe, 3 μm CdTe with rest of process parameters kept unchanged, produced an efficiency of 20.14%. We report highest device efficiency among academia and research institutions.

Shimpi, Tushar↗

Efficient, air-stable colloidal quantum dot solar cells encapsulated using atomic layer deposition of a nanolaminate barrier

Atomic layer deposition was used to encapsulate colloidal quantum dot solar cells. A nanolaminate layer consisting of alternating alumina and zirconia films provided a robust gas permeation barrier which prevented device performance degradation over a period of multiple weeks. Unencapsulated cells stored in ambient and nitrogen environments demonstrated significant performance losses over the same period. The encapsulated cell also exhibited stable performance under constant simulated solar illumination without filtration of harsh ultraviolet photons. This monolithically integrated thin film encapsulation method is promising for roll-to-roll processed high efficiency nanocrystal solar cells.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Engaging the Regulatory Community to Aid Environmental Consenting/Permitting Processes for Marine Renewable Energy

Regulators involved in consenting/permitting marine renewable energy (MRE) have faced multiple challenges due to relatively new, unfamiliar technologies and uncertainty surrounding potential environmental impacts. This has resulted in slow progress for the MRE industry, including long consenting timeframes and extensive and expensive monitoring requirements, which increase financial risk for investors. OES-Environmental has surveyed regulators internationally to understand their key knowledge gaps and perspectives to support the development of the MRE industry. From the results of these surveys a data transferability process and a risk retirement pathway have been developed to assess consenting and monitoring requirements in proportion to risk. A tool for discovering existing data sets by using an online matrix has been developed, along with training materials, regulatory guidance documents, and a strategic outreach plan to engage regulators and advisers. his engagement and the application of these products should lead to a better understanding of the environmental effects of marine energy, and more efficient consenting processes.

16 TIDAL AND WAVE POWER↗

Microstructural Characteristics of U-Zr Ingot Slug and Atomized Powder for SFR metal Fuel

Rod-type fuel slugs and spherical powder of U- 10wt.%Zr alloy was also fabricated and characterized in microstructure by injection casting, gravity casting and centrifugal atomization process. U grains became finer from ∼30μm in conventionally ingot rod to ∼2μm in atomized powder. Laminar structure became so fine from ∼0.2μm in conventionally cast ingot rod to 0.05∼0.1μm in atomized powder. Metallic fuels such as U-Zr and U-Pu-Zr alloys have been considered as a nuclear fuel for a sodium-cooled fast reactor (SFR), related to the closed fuel cycle for managing minor actinides and reducing a high radioactivity levels since the 1980's. Metallic fuel slugs of U-Pu-Zr alloys for SFR have conventionally been fabricated by an injection casting method. U-Pu-Zr alloy melts are injected and cast into quartz tube molds during injection casting. Metallic fuel slugs are collected by fracturing quartz tubes from the molds. Demolded quartz tubes are treated with radioactive wastes. Recently, management of minor actinides (MA) became an important issue because direct disposal of the long-lived MA can be a long-term burden for a tentative repository up to several hundreds of thousand years. The metallic fuel for SFR should be remotely fabricated under a radiation shielded environment such as a hot cell, because it contains highly radioactive MA such as Np, Am and Cm. The addition of MA in the fuel composition introduces new challenges in the manufacturing of a metallic fuel slug. Am has a high vapor pressure under a vacuum atmosphere at above a melting temperature of U-Zr or U-Pu-Zr. Used graphite crucibles and quartz molds cannot be recycled easily because of difficult decontamination of radioactive residues on their surfaces. It is necessary to minimize the vaporization of Am and volume of radioactive wastes. Atomized metallic fuel does not need these quartz molds during fabrication, as uranium alloys are prepared as a particle form. It is possible to reduce the formation of radioactive wastes by applying the fabrication process of a particulate metallic fuel. Metallic fuel having a fine microstructure, which originates from a rapid solidification effect during atomization process, results in a higher FG release rate during irradiation. In the case of applying a new forming method such as vibrocompaction in Zr sheath, the sheath can act as a reliable FCCI (fuel/cladding chemical interaction) barrier and a re-constraint for external elongation. In addition, atomized fuel powder, dispersed in a Na liquid metal having a high thermal conductivity, may have a lower temperature distribution during irradiation. In order to develop an efficient fabrication process of metallic fuel for SFR, U-Zr ingot rods were fabricated in a lab-scale with various casting methods. Rod-type U-Zr fuel slugs were fabricated by gravity casting and injection casting. Spherical powder of U-Zr alloy was also fabricated by centrifugal atomization. And then, the microstructural characteristics were investigated by using electron microscopes and energy-dispersive electron X-ray spectroscopy. Atomized U-10Zr powder generally showed spherical morphology of below 200 μm in particle size. U grains became finer from ∼30 μm in conventionally ingot rod to ∼2 μm in atomized powder. Laminar structure became so fine from ∼0.2 μm in conventionally cast ingot rod to 0.05∼0.1 μm in atomized powder. Atomized particulate metallic fuel for SFR has a fine microstructure, resulting in a higher fission gas release rate during irradiation. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Workflow-based automatic processing for Internet of Floating Things crowdsourced data

Data from sensors incorporated into mobile devices, such as networked navigational sensors, can be used to capture detailed environmental information. We describe here a workflow and framework for using sensors on boats to construct unique new datasets of underwater topography (bathymetry). Starting with a large number of measurements of position, depth, etc., obtained from such an Internet of Floating Things, we illustrate how, with a specialized protocol, data can be communicated to cloud resources, even when using delayed, intermittent, or disconnected networks. We then propose a method for automatic sensor calibration based on a novel reputation approach. Sampled depth data are interpolated efficiently on a cloud computing platform in order to provide a continuously updated bathymetric database. Our prototype implementation uses the FACE-IT Galaxy workflow engine to manage network communication and exploits the computational power of GPGPUs in a virtualized cloud environment, working with a CUDA-parallel algorithm, for efficient data processing. We report on an initial evaluation involving data from a sailing vessel in Italian coastal waters.

97 MATHEMATICS AND COMPUTING↗