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DOE OSTI2019

A techno-economic analysis of a novel solvent-based oxycombustion CO2 capture process

The gas processing unit (GPU) has previously been identied as the least thermo-dynamically ecient element of an oxy-combustion process. A marginal improvementof this unit operation can provide a greater decrease of the parasitic power to the oxy-combustion process than an equivalent improvement in the air separation unit (ASU).Hence, capturing CO2 from oxy-combustion using an alternative method than the con-ventional cryogenic process has potential to reduce the parasitic power consumptionof the GPU. In this work, the authors present an initial evaluation of a new processconcept; a hybrid oxy-combustion process that uses a solvent-based GPU to captureCO2 from the ue gas. N-Ethyldiethanolamine (EDEA) is a tertiary alkanolamine that captures CO2 by forming a zwitterionic ammonium alkylcarbonate ionic liquid in theabsence of water as a co-solvent. The new solvent-based GPU proposed herein demon-strates a clear potential to improve the net power eciency by 1%, a 9% CAPEXreduction, and up to 5% LCOE reduction of an oxy-combustion process if EDEA priceis below $270/kg. Both lower CAPEX and the potential of reduced LCOE demonstratesthat alternative CO2 capture methods for oxy-combustion can be more economical.

Cabral, Renato P.↗

DOE OSTI2023

Parallel Implementation of Nonadditive Gaussian Process Potentials for Monte Carlo Simulations

A strategy is presented to implement Gaussian process potentials in molecular simulations through parallel programming. Attention is focused on the three-body nonadditive energy, though all algorithms extend straightforwardly to the additive energy. The method to distribute pairs and triplets between processes is general to all potentials. Results are presented for a simulation box of argon, including full box and atom displacement calculations, which are relevant to Monte Carlo simulation. Data on speed-up are presented for up to 120 processes across four nodes. A 4-fold speed-up is observed over five processes, extending to 20-fold over 40 processes and 30-fold over 120 processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Structural and Dynamical Insights into the Formation Process of a Cross-Linked Polymer Network in Acrylic Adhesives During Thermal Curing

Many modern adhesives, sealants, and coatings rely on the controlled transition from a liquid to a solid state by forming a three-dimensional cross-linked polymer network, often referred to as curing. The curing process, which is initiated by the mixing of reactive components or an external trigger, defines the structure of a network and further controls the final mechanical properties of cured materials. However, the curing mechanism is not fully understood yet due to the lack of experimental tools capable of directly probing the structure and dynamics of a network over relevant time- and length scales. Here, in this paper, we report the curing process of a commercial two-component methyl methacrylate (MMA) adhesive using in operando X-ray photon correlation spectroscopy (XPCS), a method that closely simulates the target manufacturing environment of the adhesive. The results are then integrated with those obtained by rheology, differential scanning calorimetry (DSC), and transmission electron microscopy to establish the structure–dynamics–process–property relationship. The XPCS results identify four distinct stages in the curing process after the mixing, extrusion, and deposition of the acrylic adhesive: (i) At a cure time (or “aging time”, t age ) of less than 1 min, nanodomains of polymerized MMA are formed within a liquid monomeric MMA matrix. The average size is several nm and remains constant over t age , while the dynamics of the nanodomains are slowed down with t age due to an increase in the viscosity of the MMA matrix. (ii) After t age > 1 min, the size of the nanodomains increases with t age until the gel point (= 6.3 min after mixing as determined by rheology). The dynamics of the nanodomains also increase due to the heat generated by the exothermic reaction. (iii) At the gel point, the nanodomains begin to interconnect each other, resulting in a network structure with a characteristic length of about 100 nm. This characteristic network size does not change for the rest of the curing process up to t age = 500 min. The dynamics of the network structure, however, show a rapid slowing down with t age up to t age ≈ 12 min, corresponding to the onset of vitrification (as determined by rheology). (iv) At t age > 12 min, when the DSC and rheology data can no longer provide meaningful information, the XPCS data show a further slowing down of the network dynamics associated with vitrification. Our results provide rich and complex insights into the physics and material design of thermosets in commercially relevant processes, which are essential for future industrial applications.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Towards Understanding of Cracking during Drying of Thick Aqueous-Processed LiNi 0.8 Mn 0.1 Co 0.1 O 2 Cathodes

Replacing N-methyl-2-pyrrolidone (NMP) with water for processing of lithium-ion battery (LIB) electrodes has both cost and environmental benefits, which include reduced drying time, lower dryer capital cost, elimination of NMP recovery capital equipment, and no release of volatile organic compounds (VOCs) into the environment. However, aqueous-processed thick cathodes (≳4 mAh/cm 2 ) typically exhibit detrimental cracking during drying that is not observed for the NMP-based counterpart. The reasons for cracking of these water-based thick electrodes are still not well understood due to the complex nature of the colloidal dispersions used in the LIB electrode processing steps. In this work, the contributions of various factors responsible for cracking are discussed. We show that eliminating hydrogen evolution due to corrosion of the aluminum current collector eliminated the majority of the cracks regardless of the coating thickness, identifying the gas evolution as the primary reason for electrode cracking. Some secondary cracks and pinhole-type defects remained after addressing the aluminum current collector corrosion, which are thought to be caused by an inferior binding network formed by carbon black and binder in aqueous-processed cathodes compared to those processed with NMP. The thick aqueous processed cathodes are not able to sufficiently withstand the drying stresses without crack formation. We demonstrate reduction of these secondary defects by either improving the binding network or by reducing the drying stress. The former was achieved by replacing carbon black with vapor grown graphite tubes (VGGTs) that caused a more efficient utilization of the emulsion binder. Here, the latter was achieved by adding a small amount of IPA as a co-solvent that has been shown to reduce capillary stresses.

25 ENERGY STORAGE↗

DOE OSTI2023

The Roles of Tidal Marshes in the Estuarine Biochemical Processes: A Numerical Modeling Study

Observations suggest that the existence of tidal marsh can alter the oxygen and nutrient dynamics in adjacent water bodies, but assessing the impacts of large tidal marshes on an estuary is challenging. In this study, we use a modeling approach to investigate the roles of tidal marshes on the estuarine biochemical processes. The marsh model, which simulates the ecological functions of marshes at seasonal and annual time-scales, is embedded inside an unstructured-grid three-dimensional hydrodynamic and eutrophication model (SCHISM-ICM). This modeling system simulates the growth and metabolism of the tidal marshes and links biological processes to nutrient dynamics in the water column and sediment. This model dynamically simulates nutrient recycling and physical transport of the materials between marshes and open water through wetting-drying processes. This coupled model system is validated and successfully applied to the York River Estuary. Model results suggest that tidal marshes influence the local diurnal dissolved oxygen (DO) cycle by exporting dissolved organic carbon and high sediment oxygen demand in the marsh system through the tidal exchange. The high deposition rates of organics and diurnal DO cycle enhance the sediment release of phosphorus. On the other hand, marshes tend to decrease dissolved inorganic nitrogen in the water column by settling particulate nutrients and enhancing the denitrification process. The study demonstrates that tidal marshes exert substantial impacts on the estuarine biochemical processes. The developed tidal marsh model enhances eutrophication modeling and advances the understanding of the feedback effects between marsh biogeochemistry and estuarine eutrophication processes on a systemic scale.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Sustainable production of 5-hydroxymethyl furfural from glucose for process integration with high fructose corn syrup infrastructure

5-Hydroxymethyl furfural (HMF) is a platform chemical, which can be derived from lignocellulosic biomass, and used for production of liquid fuels and polymers. We demonstrate a process for production of HMF using sequential enzymatic and catalytic reactions of glucose to synthesize HMF, and simulated-moving-bed (SMB) separation to purify HMF. The adsorption thermodynamic parameters of glucose, fructose, and HMF on a commercial chromatography resin are experimentally determined for modeling the SMB-based HMF production process. The experimental data are used to develop a rigorous process model and then estimate the cost of production. Chromatographic separation of HMF has 16% lower operating costs compared to an extraction-based process and has a minimum selling price of approximately $1478 per ton. We demonstrate that the HMF process can be integrated with the high fructose corn syrup (HFCS) process, and we performed analyses considering two systems including construction of a new integrated facility and retrofitting an existing HFCS facility to produce HMF. Our analyses suggest that the latter approach is a promising short-term low-risk strategy to advance the HMF production technology to commercial scale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Quantifying the environmental benefits of a solvent-based separation process for multilayer plastic films

Food packaging often appears in the form of multilayer (ML) plastic films, which leverage the functional properties of different polymers to achieve specific food protection goals (e.g., oxygen, water, and temperature barriers). These properties are essential to enable long shelf lives, reduce refrigeration usage, mitigate food waste, and increase food accessibility. However, ML film production processes generate large amounts of plastic waste that cannot be mechanically recycled. Recently, we have proposed a process, called solvent-targeted recovery and precipitation (STRAP), that enables the separation and recycling of the constituent polymers of ML films. This technology uses a series of solvent washes that selectively dissolve and precipitate target polymers. Quantifying the environmental benefits of STRAP over virgin resin production is essential for the commercial deployment of this technology. Further, this work uses life cycle assessment (LCA) methods to evaluate these impacts in terms of carbon footprint, energy use, water use, and toxicity. We analyze three STRAP process variants that use antisolvent and temperature-driven precipitation to treat different ML films. Our analysis reveals that the STRAP-A and STRAP-B process variants can provide environmental benefits over virgin film production. Furthermore, it gives valuable insight into the critical components of ML films (specific polymers) and of the STRAP processes (equipment) that are responsible for the highest impacts. Ultimately, we believe that the proposed analysis framework can lead to the design of more environmentally-friendly ML films and recycling processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Zero-deadtime processing in beta spectroscopy for measurement of the non-zero neutrino mass

The Project 8 collaboration seeks to measure, or more tightly bound, the mass of the electron antineutrino by applying a novel spectroscopy technique to precisely measure the tritium beta-decay spectrum. The current system produces a single analog signal, which is digitized and processed in several stages before being saved to local disk storage. Online processing includes two stages, an FPGA connected to the analog to digital converter reduces the data down to the region of interest before shipping over the local network for further processing and storage. A normal CPU-based processing stage applies triggering logic to only save data at times when a signal is present, further reducing the total volume of data which needs to be written to disk or transferred for long-term storage. The next stage of the project will need to process many input channels and will integrate a necessary aggregation and combination step prior to applying the event search and triggering logic. We present the online processing system which has successfully been deployed for the current, singlechannel, phase. We also present the status and design for a many-channel platform.

Project 8 Collaboration↗

DOE OSTI2013

Efficient simulation of press hardening process through integrated structural and CFD analyses

Press hardened steel parts are being increasingly used in automotive structures for their higher strength to meet safety standards while reducing vehicle weight to improve fuel consumption. However, manufacturing of sheet metal parts by press hardening process to achieve desired properties is extremely challenging as it involves complex interaction of plastic deformation, metallurgical change, thermal distribution, and fluid flow. Numerical simulation is critical for successful design of the process and to understand the interaction among the numerous process parameters to control the press hardening process in order to consistently achieve desired part properties. Until now there has been no integrated commercial software solution that can efficiently model the complete process from forming of the blank, heat transfer between the blank and tool, microstructure evolution in the blank, heat loss from tool to the fluid that flows through water channels in the tools. In this study, a numerical solution based on Altair HyperWorks® product suite involving RADIOSS®, a non-linear finite element based structural analysis solver and AcuSolve®, an incompressible fluid flow solver based on Galerkin Least Square Finite Element Method have been utilized to develop an efficient solution for complete press hardening process design and analysis. RADIOSS is used to handle the plastic deformation, heat transfer between the blank and tool, and microstructure evolution in the blank during cooling. While AcuSolve is used to efficiently model heat loss from tool to the fluid that flows through water channels in the tools. The approach is demonstrated through some case studies.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Processing of microencapsulated dyes for the visual inspection of fibre reinforced plastics

The evaluation of damages caused during processing, assembly or usage of fibre reinforced plastics is still a challenge. The use of inspection technology like ultrasonic scanning enables a detailed damage analysis but requires high investments and trained staff. Therefore, the visual inspection method is widely used. A drawback of this method is the difficult identification of barely visible damages, which can already be detrimental for the structural integrity. Therefore an approach is undertaken to integrate microencapsulated dyes into the laminates of fibre reinforced plastic parts to highlight damages on the surface. In case of a damage, the microcapsules rupture which leads to a release of the dye and a visible bruise on the part surface. To enable a wide application spectrum for this technology the microcapsules must be processable without rupturing with established manufacturing processes for fibre reinforced plastics. Therefore the incorporation of microcapsules in the filament winding, prepreg autoclave and resin transfer moulding (RTM) process is investigated. The results show that the use of a carrier medium is a feasible way to incorporate the microcapsules into the laminate for all investigated manufacturing processes. Impact testing of these laminates shows a bruise formation on the specimen surface which correlates with the impact energy level. This indicates a microcapsule survival during processing and shows the potential of this technology for damage detection and characterization.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Simulation of the temperature distribution in the selective beam melting process for polymer material

In the present contribution the temperature distribution in the selective beam melting process for polymer materials is simulated to better understand the influence of process parameters on the properties of the produced part. The basis for the developed simulation tool is the nonlinear heat equation including temperature dependent functions for the heat capacity and the heat conduction which were obtained by experimental measurements. The effect of latent heat occurring in the process is also taken into account. The heat equation is discretized in time and space where a Runge-Kutta method of Radau IIA type is used for time integration. An adaptive finite element method is applied for the discretization in space and the model is implemented into the finite element library deal.II. The heat and cooling rate as important process parameters are simulated for different beam velocities. The ability for computing these process parameters makes the simulation tool suited for optimizing the process management of selective beam melting plants.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Monte Carlo based toy model for fission process

There are many models and calculation techniques to obtain visible image of fission yield process. In particular, fission yield can be calculated by using two calculations approach, namely macroscopic approach and microscopic approach. This work proposes another calculation approach in which the nucleus is treated as a toy model. Hence, the fission process does not represent real fission process in nature completely. The toy model is formed by Gaussian distribution of random number that randomizes distance like the distance between particle and central point. The scission process is started by smashing compound nucleus central point into two parts that are left central and right central points. These three points have different Gaussian distribution parameters such as mean (μ{sub CN}, μ{sub L}, μ{sub R}), and standard deviation (σ{sub CN}, σ{sub L}, σ{sub R}). By overlaying of three distributions, the number of particles (N{sub L}, N{sub R}) that are trapped by central points can be obtained. This process is iterated until (N{sub L}, N{sub R}) become constant numbers. Smashing process is repeated by changing σ{sub L} and σ{sub R}, randomly.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2014

Molecular reordering processes on ice (0001) surfaces from long timescale simulations

We report results of long timescale adaptive kinetic Monte Carlo simulations aimed at identifying possible molecular reordering processes on both proton-disordered and ordered (Fletcher) basal plane (0001) surfaces of hexagonal ice. The simulations are based on a force field for flexible molecules and span a time interval of up to 50 μs at a temperature of 100 K, which represents a lower bound to the temperature range of earth's atmosphere. Additional calculations using both density functional theory and an ab initio based polarizable potential function are performed to test and refine the force field predictions. Several distinct processes are found to occur readily even at this low temperature, including concerted reorientation (flipping) of neighboring surface molecules, which changes the pattern of dangling H-atoms, and the formation of interstitial defects by the downwards motion of upper-bilayer molecules. On the proton-disordered surface, one major surface roughening process is observed that significantly disrupts the crystalline structure. Despite much longer simulation time, such roughening processes are not observed on the highly ordered Fletcher surface which is energetically more stable because of smaller repulsive interaction between neighboring dangling H-atoms. However, a more localized process takes place on the Fletcher surface involving a surface molecule transiently leaving its lattice site. The flipping process provides a facile pathway of increasing proton-order and stabilizing the surface, supporting a predominantly Fletcher-like ordering of low-temperature ice surfaces. Our simulations also show that eventual proton-disordered patches on the surface may induce significant local reconstructions. Further, a subset of the molecules on the Fletcher surface are susceptible to forming interstitial defects which might provide active sites for various chemical reactions in the atmosphere.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Investigation on the effect of nonlinear processes on similarity law in high-pressure argon discharges

In this paper, the effect of nonlinear processes (such as three-body collisions and stepwise ionizations) on the similarity law in high-pressure argon discharges has been studied by the use of the Kinetic Global Model framework. In the discharge model, the ground state argon atoms (Ar), electrons (e), atom ions (Ar + ), molecular ions (Ar 2 + ), and fourteen argon excited levels Ar*(4s and 4p) are considered. The steady-state electron and ion densities are obtained with nonlinear processes included and excluded in the designed models, respectively. It is found that in similar gas gaps, keeping the product of gas pressure and linear dimension unchanged, with the nonlinear processes included, the normalized density relations deviate from the similarity relations gradually as the scale-up factor decreases. Without the nonlinear processes, the parameter relations are in good agreement with the similarity law predictions. Furthermore, the pressure and the dimension effects are also investigated separately with and without the nonlinear processes. It is shown that the gas pressure effect on the results is less obvious than the dimension effect. Without the nonlinear processes, the pressure and the dimension effects could be estimated from one to the other based on the similarity relations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2019

Ultrafast processing of pixel detector data with machine learning frameworks

Modern photon science performed at high repetition rate free-electron laser (FEL) facilities and beyond relies on 2D pixel detectors operating at increasing frequencies (towards 100 kHz at LCLS-II) and producing rapidly increasing amounts of data (towards TB/s). This data must be rapidly stored for offline analysis and summarized in real time for online feedback to the scientists. While at LCLS all raw data has been stored, at LCLS-II this would lead to a prohibitive cost; instead, enabling real time processing of pixel detector data (dark, gain, common mode, background, charge summing, subpixel position, photon counting, data summarization) allows reducing the size and cost of online processing, offline processing and storage by orders of magnitude while preserving full photon information. This could be achieved by taking advantage of the compressibility of sparse data typical for LCLS-II applications. Faced with a similar big data challenge a decade ago, computer vision stimulated revolutionary advances in machine learning hardware and software. We investigated if these developments are useful in the field of data processing for high speed pixel detectors and found that typical deep learning models and autoencoder architectures failed to yield useful noise reduction while preserving full photon information, presumably because of the very different statistics and feature sets in computer vision and radiation imaging. However, the raw performance of modern frameworks like Tensorflow inspired us to redesign in Tensorflow mathematically equivalent versions of the state-of-the-art, “classical” algorithms used at LCLS. The novel Tensorflow models resulted in elegant, compact and hardware agnostic code, gaining 1 to 2 orders of magnitude faster processing on an inexpensive consumer GPU, reducing by 3 orders of magnitude the projected cost of online analysis and compression without photon loss at LCLS-II. The novel Tensorflow models also enabled ongoing development of a pipelined hardware system expected to yield an additional 3 to 4 orders of magnitude speedup, necessary for meeting the data acquisition and storage requirements at LCLS-II, potentially enabling acquiring every single FEL pulse at full speed. Computer vision a decade ago was dominated by hand-crafted filters; their structure inspired the deep learning revolution resulting in modern deep convolutional networks; similarly, our novel Tensorflow filters provide inspiration for designing future deep learning models for ultrafast and efficient processing and classification of pixel detector images at FEL facilities.

47 OTHER INSTRUMENTATION↗

DOE OSTI2020

Hydrogen Mitigation Process Installation at Nevada Solar One

The National Renewable Energy Laboratory (NREL) and Acciona Solar Power (ASP) have developed and are implementing a process that addresses the issue of hydrogen buildup in parabolic trough power plants. Our method selectively removes hydrogen from the expansion tanks of the power plant to control hydrogen levels in the circulating heat-transfer fluid (HTF). During previous work, we developed a sensor that measures hydrogen partial pressure in the expansion-tank headspace gas. We demonstrated that our sensor measures hydrogen levels over a wide range of partial pressure—from 1.33 mbar down to 0.003 mbar. More recently, we conceived and developed an integrated process module that performs both hydrogen sensing and separating functions. The sensor/separator measures hydrogen partial pressure in the headspace gas in the same way as our original sensor design. Additionally, the integrated module separates hydrogen from the headspace gas to reduce hydrogen to the level needed to maintain the performance of receivers in the collector field. We demonstrated the performance of a laboratory-scale version of this module. Testing showed that the module performed as expected: the accuracy of the sensing function was ±7%, and the hydrogen extraction rate for the separating mode was consistent with our modeling predictions. The primary benefit of this module is its simple design, both in terms of function and incorporation into the HTF subsystem of the power plant. Most recently, NREL and ASP planned, specified, and designed a mitigation process that is based on the integrated module. We are currently completing installation of this process at ASP's Nevada Solar One power plant in Boulder City, Nevada, USA. The mitigation process is being installed at ground level below the HTF expansion tanks, where it draws headspace gas from the tanks, removes hydrogen, and returns the treated gas back to the tanks. In this paper, we report progress on the installation and describe some of the many design details and challenges that we addressed during the past year. We will generate initial performance data from the Nevada Solar One mitigation process in early 2020.

41 EE - Solar Energy Technologies Office (EE-4S)↗

DOE OSTI2011

Study of bifurcation processes in a multimode waveguide with statistical irregularities

We consider the theoretical principles of the original investigation of irregular optical waveguides in the form of a dynamic dissipative system. The scattering of guided modes in an irregular optical waveguide is considered as a process of gradual transition of a dynamic dissipative system from an 'ordered' state into 'chaos.' The growth of scattering losses in an irregular optical waveguide is represented as an increase in chaos in the system under analysis. The phase retardation factor of a multimode waveguide is used as a control parameter of the process. The use of the methods of catastrophe theory can explain the behaviour of the dissipative system under study in the process of changing the control parameter. It is found that an increase in chaos in the system (an increase in losses due to scattering in an irregular waveguide under excitation of modes of increasingly higher order) can be explained by a sequence of direct bifurcations, i.e., the existence of stable cycles in the system. As a result, the irregular optical waveguide can be regarded as a system in which the energy of a regular process (the process of propagation of a guided mode) passes into the energy of a 'disordered' process, i.e., the energy of radiation modes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

A Review of Online Monitoring within Used Nuclear Fuel Recycling Processes

The processing of used nuclear fuels and related materials is often complex and variable. The ability to quickly optimize conditions to the material being processed can aid in increasing efficiency and safety, but requires very quick determination of the conditions present in the feedstock, the process, and the product. Furthermore, accurate quantification of materials such as enriched uranium and plutonium aids in maintaining material accountancy and avoiding nuclear proliferation risks. Traditional analytical methods require process samples to be collected and analyzed in a laboratory, which often takes days to weeks. Online monitoring is suitable for collecting this information nearly instantaneously, enabling much faster optimization of the process or detection of material diversion. Online monitoring is also beneficial as it is typically based on robust and nondestructive analytical methods, so no material is removed as samples. This review examines online monitoring relevant to used nuclear fuel processing for the determination of both chemical and physical parameters. The chemical parameters include quantities such as concentration, isotopic composition, and speciation. These values are often well suited to spectroscopic or spectrometric measurements as they are fast, nondestructive, and easily implemented in an online manner. Physical quantities are often more varied and include temperature, pressure, tank fill levels, and others. Due to the specificity of these quantities, specialized instrumentation is often used. However, this instrumentation is often amendable to online monitoring.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗