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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Short ensembles: An Efficient Method for Discerning Climate-relevant Sensitivities in Atmospheric General Circulation Models

This paper explores the feasibility of an experimentation strategy for investigating sensitivities in fast components of atmospheric general circulation models. The basic idea is to replace the traditional serial-in-time long-term climate integrations by representative ensembles of shorter simulations. The key advantage of the proposed method lies in its efficiency: since fewer days of simulation are needed, the computational cost is less, and because individual realizations are independent and can be integrated simultaneously, the new dimension of parallelism can dramatically reduce the turnaround time in benchmark tests, sensitivities studies, and model tuning exercises. The strategy is not appropriate for exploring sensitivity of all model features, but it is very effective in many situations. Two examples are presented using the Community Atmosphere Model version 5. The first example demonstrates that the method is capable of characterizing the model cloud and precipitation sensitivity to time step length. A nudging technique is also applied to an additional set of simulations to help understand the contribution of physics-dynamics interaction to the detected time step sensitivity. In the second example, multiple empirical parameters related to cloud microphysics and aerosol lifecycle are perturbed simultaneously in order to explore which parameters have the largest impact on the simulated global mean top-of-atmosphere radiation balance. Results show that in both examples, short ensembles are able to correctly reproduce the main signals of model sensitivities revealed by traditional long-term climate simulations for fast processes in the climate system. The efficiency of the ensemble method makes it particularly useful for the development of high-resolution, costly and complex climate models.

atmospheric general circulation models↗
DOE OSTI2022

Enhancement of phase change material hysteresis model: A case study of modeling building envelope in EnergyPlus

Nowadays, buildings are expected to offer demand side services to the power grid to enhance the electrical load flexibility, which leads to the concepts of grid-interactive efficient buildings (GEBs). Phase change material (PCM)-based thermal energy storage has seen increasing attention in recent years for peak load shifting of grid-interactive efficient buildings (GEBs). Numerical models are critical tools for design and evaluation of PCM-integrated systems. Most industrial-grade PCMs are reported to melt/freeze over a temperature range instead of at a unique temperature. Such thermal hysteresis effect significantly affects the reliability of simulation results because not only the heat transfer process depends on melting and freezing temperatures, the PCM thermal properties change significantly during the phase change process as well. This study is aimed to develop a model for the PCMs used in the building envelope with the capability to accurately simulate hysteretic behaviors. Further, this model is based on a two-phase assumption and is implemented in a whole building energy performance simulation program (i.e., EnergyPlus). A comparison between numerical results and experimental data shows that during a complete phase transition, the two-phase model could achieve a good agreement with the experimental data. During a partial phase transition, the two-phase model could lead to significant improvements compared to other alternative PCM models, including the existing PCM model in EnergyPlus. Last, whole building simulations were performed to study this model's performance regarding heating/cooling loads and zone mean air temperature of a given building. The results show that the difference in hourly heating/cooling loads introduced by the models was less than 1% in design conditions, while significant changes were observed in both hourly heating/cooling loads and zone mean air temperature when the PCM envelope underwent partial phase transition processes.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2013

Advanced simulation capability for environmental management - current status and future applications

The U.S. Department of Energy (US DOE) Office of Environmental Management (EM), Office of Soil and Groundwater (EM-12), is supporting development of the Advanced Simulation Capability for Environmental Management (ASCEM). ASCEM is a state-of-the-art scientific tool and approach that is currently aimed at understanding and predicting contaminant fate and transport in natural and engineered systems. ASCEM is a modular and open source high-performance computing tool. It will be used to facilitate integrated approaches to modeling and site characterization, and provide robust and standardized assessments of performance and risk for EM cleanup and closure activities. The ASCEM project continues to make significant progress in development of capabilities, with current emphasis on integration of capabilities in FY12. Capability development is occurring for both the Platform and Integrated Tool-sets and High-Performance Computing (HPC) multi-process simulator. The Platform capabilities provide the user interface and tools for end-to-end model development, starting with definition of the conceptual model, management of data for model input, model calibration and uncertainty analysis, and processing of model output, including visualization. The HPC capabilities target increased functionality of process model representations, tool-sets for interaction with Platform, and verification and model confidence testing. The integration of the Platform and HPC capabilities were tested and evaluated for EM applications in a set of demonstrations as part of Site Applications Thrust Area activities in 2012. The current maturity of the ASCEM computational and analysis capabilities has afforded the opportunity for collaborative efforts to develop decision analysis tools to support and optimize radioactive waste disposal. Recent advances in computerized decision analysis frameworks provide the perfect opportunity to bring this capability into ASCEM. This will allow radioactive waste disposal to be evaluated based on decision needs, such as disposal, closure, and maintenance. Decision models will be used in ASCEM to identify information/data needs, and model refinements that might be necessary to effectively reduce uncertainty in waste disposal decisions. Decision analysis models start with tools for framing the problem, and continue with modeling both the science side of the problem (for example, inventories, source terms, fate and transport, receptors, risk, etc.), and the cost side of the problem, which could include costs of implementation of any action that is chosen (e.g., for disposal or closure), and the values associated with those actions. The cost side of the decision problem covers economic, environmental and societal costs, which correspond to the three pillars of sustainability (economic, social, and environmental). These tools will facilitate stakeholder driven decision analysis to support optimal sustainable solutions in ASCEM. In this paper the current state of ASCEM is first described, followed by a description of the approach that will be taken to augment ASCEM for simulating fate and transport with tools that facilitate a top-down or systems level view of finding optimal, sustainable solutions to difficult environmental (including radioactive waste) problems. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2016

An adaptive tau-leaping method for stochastic simulations of reaction-diffusion systems

Stochastic modelling is critical for studying many biochemical processes in a cell, in particular when some reacting species have low population numbers. For many such cellular processes the spatial distribution of the molecular species plays a key role. The evolution of spatially heterogeneous biochemical systems with some species in low amounts is accurately described by the mesoscopic model of the Reaction-Diffusion Master Equation. The Inhomogeneous Stochastic Simulation Algorithm provides an exact strategy to numerically solve this model, but it is computationally very expensive on realistic applications. We propose a novel adaptive time-stepping scheme for the tau-leaping method for approximating the solution of the Reaction-Diffusion Master Equation. This technique combines effective strategies for variable time-stepping with path preservation to reduce the computational cost, while maintaining the desired accuracy. The numerical tests on various examples arising in applications show the improved efficiency achieved by the new adaptive method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

International Collaboration Activities on Engineered Barrier Systems

The Used Fuel Disposition Campaign (UFDC) within the DOE Fuel Cycle Technologies (FCT) program has been engaging in international collaborations between repository R&D programs for high-level waste (HLW) disposal to leverage on gathered knowledge and laboratory/field data of near- and far-field processes from experiments at underground research laboratories (URL). Heater test experiments at URLs provide a unique opportunity to mimetically study the thermal effects of heat-generating nuclear waste in subsurface repository environments. Various configurations of these experiments have been carried out at various URLs according to the disposal design concepts of the hosting country repository program. The FEBEX (Full-scale Engineered Barrier Experiment in Crystalline Host Rock) project is a large-scale heater test experiment originated by the Spanish radioactive waste management agency (Empresa Nacional de Residuos Radiactivos S.A. – ENRESA) at the Grimsel Test Site (GTS) URL in Switzerland. The project was subsequently managed by CIEMAT. FEBEX-DP is a concerted effort of various international partners working on the evaluation of sensor data and characterization of samples obtained during the course of this field test and subsequent dismantling. The main purpose of these field-scale experiments is to evaluate feasibility for creation of an engineered barrier system (EBS) with a horizontal configuration according to the Spanish concept of deep geological disposal of high-level radioactive waste in crystalline rock. Another key aspect of this project is to improve the knowledge of coupled processes such as thermal-hydro-mechanical (THM) and thermal-hydro-chemical (THC) operating in the near-field environment. The focus of these is on model development and validation of predictions through model implementation in computational tools to simulate coupled THM and THC processes.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2014

Simulating Black Carbon and Dust and their Radiative Forcing in Seasonal Snow: A Case Study over North China with Field Campaign Measurements

A state-of-the-art regional model, WRF-Chem, is coupled with the SNICAR model that includes the sophisticated representation of snow metamorphism processes available for climate study. The coupled model is used to simulate the black carbon (BC) and dust concentrations and their radiative forcing in seasonal snow over North China in January-February of 2010, with extensive field measurements used to evaluate the model performance. In general, the model simulated spatial variability of BC and dust mass concentrations in the top snow layer (hereafter BCS and DSTS, respectively) are quantitatively or qualitatively consistent with observations. The model generally moderately underestimates BCS in the clean regions but significantly overestimates BCS in some polluted regions. Most model results fall into the uncertainty ranges of observations. The simulated BCS and DSTS are highest with >5000 ng g-1 and up to 5 mg g-1, respectively, over the source regions and reduce to <50 ng g-1 and <1 μg g-1, respectively, in the remote regions. BCS and DSTS introduce similar magnitude of radiative warming (~10 W m-2) in snowpack, which is comparable to the magnitude of surface radiative cooling due to BC and dust in the atmosphere. This study represents the first effort in using a regional modeling framework to simulate BC and dust and their direct radiative forcing in snow. Although a variety of observational datasets have been used to attribute model biases, some uncertainties in the results remain, which highlights the need for more observations, particularly concurrent measurements of atmospheric and snow aerosols and the deposition fluxes of aerosols, in future campaigns.

black carbon↗
DOE OSTI2021

Optimizing Carbon Cycle Parameters Drastically Improves Terrestrial Biosphere Model Underestimates of Dryland Mean Net CO 2 Flux and its Inter-Annual Variability

Drylands occupy ~40% of the land surface and are thought to dominate global carbon (C) cycle inter-annual variability (IAV). Therefore, it is imperative that global terrestrial biosphere models (TBMs), which form the land component of IPCC earth system models, are able to accurately simulate dryland vegetation and biogeochemical processes. However, compared to more mesic ecosystems, TBMs have not been widely tested or optimized using in situ dryland CO 2 fluxes. Here, for this work, we address this gap using a Bayesian data assimilation system and 89 site-years of daily net ecosystem exchange (NEE) data from 12 southwest US Ameriflux sites to optimize the C cycle parameters of the ORCHIDEE TBM. The sites span high elevation forest ecosystems, which are a mean sink of C, and low elevation shrub and grass ecosystems that are either a mean C sink or “pivot” between an annual C sink and source. We find that using the default (prior) model parameters drastically underestimates both the mean annual NEE at the forested mean C sink sites and the NEE IAV across all sites. Our analysis demonstrated that optimizing phenology parameters are particularly useful in improving the model's ability to capture both the magnitude and sign of the NEE IAV. At the forest sites, optimizing C allocation, respiration, and biomass and soil C turnover parameters reduces the underestimate in simulated mean annual NEE. Our study demonstrates that all TBMs need to be calibrated for dryland ecosystems before they are used to determine dryland contributions to global C cycle variability and long-term carbon-climate feedbacks.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Comparative Analysis of HEATNETS for Geothermal Network Performance

Thermal energy networks (TENs), also known as 5th generation district energy systems, or more specifically geothermal networks when exchanging heat with geothermal boreholes, are an important technology for decarbonization. In these networks an ambient loop connects buildings and thermal sources, such as a borehole field, to exchange energy and maintain a desired loop temperature. Water-source heat pumps are used at the buildings to connect to the ambient or thermal loop to meet to the building heating and cooling loads and maintain comfort. A semi-transient, reduced-order technical model and techno-economic model, called HEATNETS, has been developed at NREL that captures the flow of energy around a TEN. In this work, a comparison of the HEATNETS technical model and a well-known coding platform used for modeling geothermal networks, TRNSYS, has been completed for a proposed geothermal network as a verification and validation process. Hourly data provided from the TRNSYS simulation included building loads, pumping power, heat pump power, temperature entering and leaving the borehole field, and mass flow rates. The hourly borehole temperatures were used to create a linear regression model utilized in HEATNETS to estimate the borehole field heat exchange. The building loads and mass flow rates were direct inputs to HEATNETS while the pumping power, heat pump power, borehole temperatures, and coefficients of performance were all simulated and calculated by HEATNETS, allowing for direct comparison of the thermal energy transfer HEATNETS considers the full process from design inputs to economic outputs and can provide modeling options for high-level initial system design and operational optimization. This study focuses on a validation of HEATNETS using results from TRNSYS. HEATNETS is not intended to replace other modeling tools, but this work demonstrates, via a comparison with an industry standard code, that HEATNETS can be a unique, high-level and rapid modeling tool for estimating the performance of a full geothermal network system.

15 GEOTHERMAL ENERGY↗
DOE OSTI2022

Techno-Economic Wind Blade Manufacturing Model to Identify Opportunities for Cost Improvements Phase II IACMI Project 4.6/4.8

In IACMI Project 4.6 and IACMI Project 4.8, an Excel-based Techno-Economic Model (TEM) of the manufacturing process for composite wind turbine blades and a DELMIA Factory Flow Simulation of a generic wind blade manufacturing facility was developed. Together, these two tools provide a combined economic modeling capability that accounts for the material, labor, overhead and full-lifecycle operating costs associated with wind blade manufacturing as well as the impact of process flow and factory layout on overall manufacturing efficiency. The tools provide a novel means of detailed comparative analysis of the economic feasibility of proposed technologies and process changes for blade manufacturing. The modeling tools were developed with close support from members of industry and visits to multiple blade manufacturing facilities. With industry oversight, a detailed generalized manufacturing process plan and facility layout were developed with manufacturing parameters, material costs and economic factors based on historical data. Dassault Systèmes and the University of Texas at Dallas (UTD) contributed to the development of the Techno-Economic Model by providing macros to enable the generation of Bill of Material (BOM) data from a 3D blade design in either CATIA or NuMAD format, respectively. The TEM was built with the capability to directly import a Bill of Materials for economic analysis, and with the addition of the macros provided by Dassault and UTD, the TEM can directly import blade designs from both CATIA and NuMAD file formats. The modeling tools developed in Project 4.6 were used to investigate four wind blade manufacturing concepts in detail and select one to explore with laboratory-scale experimentation in Project 4.8. The four manufacturing concepts that were investigated were down-selected by the full project team from a larger list of concepts. The selections were made based on a number of criteria ranking viability and level of interest for each concept. The ‘One-Step Close’ manufacturing concept was ultimately selected for investigation in Project 4.8 and the demonstration was performed at the NREL CoMET facility. The TPI advanced manufacturing facility in Warren, RI contributed the production of several prototype components, the designs for which were developed by Janicki Industries. The demonstration project provided clear indication of the viability of the One-Step Close manufacturing concept for blade manufacturing and good validation of the Techno-Economic Model’s prediction of its economic impact.

17 WIND ENERGY↗
DOE OSTI2019

Practical Considerations for Continuum Models Applied to Surface Electrochemistry

We report that modelling the electrolyte at the electrochemical interface remains a major challenge in ab initio simulations of charge transfer processes at surfaces. Recently, the development of hybrid polarizable continuum models/ab initio models have allowed for the treatment of solvation and electrolyte charge in a computationally efficient way. However, challenges remain in its application. Recent literature has reported that large cell heights are required to reach convergence, which presents a serious computational cost. Furthermore, calculations of reaction energetics require costly iterations to tune the surface charge to the desired potential. In this work, we present a simple capacitor model of the interface that illuminates how to circumvent both of these challenges. We derive a correction to the energy for finite cell heights to obtain the large cell energies at no additional computational expense. We furthermore demonstrate that the reaction energetics determined at constant charge are easily mapped to those at constant potential, which eliminates the need to apply iterative schemes to tune the system to a constant potential. Lastly, these developments together represent more than an order of magnitude reduction of the computational overhead required for the application of polarizable continuum models to surface electrochemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

THE IMPACT OF BARYON PHYSICS ON THE STRUCTURE OF HIGH-REDSHIFT GALAXIES

We study the detailed structure of galaxies at redshifts z {>=} 2 using cosmological simulations with improved modeling of the interstellar medium and star formation. The simulations follow the formation and dissociation of molecular hydrogen and include star formation only in cold molecular gas. The molecular gas is more concentrated toward the center of galaxies than the atomic gas, and as a consequence, the resulting stellar distribution is very compact. For halos with total mass above 10{sup 11} M{sub Sun }, the median half-mass radius of the stellar disks is 0.8 kpc at z Almost-Equal-To 3. The vertical structure of the molecular disk is much thinner than that of the atomic neutral gas. Relative to the non-radiative run, the inner regions of the dark matter halo change shape from prolate to mildly oblate and align with the stellar disk. However, we do not find evidence for a significant fast-rotating 'dark disk' of dark matter around the stellar disk. The outer halo regions retain the orientation acquired during accretion and mergers and are significantly misaligned with the inner regions. The radial profile of the dark matter halo contracts in response to baryon dissipation, establishing an approximately isothermal profile throughout most of the halo. This effect can be accurately described by a modified model of halo contraction. The angular momentum of a fixed amount of inner dark matter is approximately conserved over time, while in the dissipationless case most of it is transferred outward during mergers. The conservation of the dark matter angular momentum provides supporting evidence for the validity of the halo contraction model in a hierarchical galaxy formation process.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

PFLOTRAN-SIP: A PFLOTRAN Module for Simulating Spectral-Induced Polarization of Electrical Impedance Data

Spectral induced polarization (SIP) is a non-intrusive geophysical method that collects chargeability information (the ability of a material to retain charge) in the time domain or its phase shift in the frequency domain. Although SIP is a temporal method, it cannot measure the dynamics of flow and solute/species transport in the subsurface over long times (i.e., 10–100 s of years). Data collected with the SIP technique need to be coupled with fluid flow and reactive-transport models in order to capture long-term dynamics. To address this challenge, PFLOTRAN-SIP was built to couple SIP data to fluid flow and solute transport processes. Specifically, this framework couples the subsurface flow and transport simulator PFLOTRAN and geoelectrical simulator E4D without sacrificing computational performance. PFLOTRAN solves the coupled flow and solute-transport process models in order to estimate solute concentrations, which were used in Archie’s model to compute bulk electrical conductivities at near-zero frequency. These bulk electrical conductivities were modified while using the Cole–Cole model to account for frequency dependence. Using the estimated frequency-dependent bulk conductivities, E4D simulated the real and complex electrical potential signals for selected frequencies for SIP. These frequency-dependent bulk conductivities contain information that is relevant to geochemical changes in the system. This study demonstrated that the PFLOTRAN-SIP framework is able to detect the presence of a tracer in the subsurface. SIP offers a significant benefit over ERT in the form of greater information content. It provided multiple datasets at different frequencies that better constrained the tracer distribution in the subsurface. Consequently, this framework allows for practitioners of environmental hydrogeophysics and biogeophysics to monitor the subsurface with improved resolution.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Flexible User-Defined Domain Decomposition in Kilometer-Scale E3SM Land Model Simulation

The Energy Exascale Earth System Model (E3SM) Land Model (ELM) has been extended to kilometer-scale (km-ELM) resolutions, enabling high-fidelity simulations of terrestrial processes at 1 km x 1 km grid spacing. In ELM, domain decomposition partitions the computational domain across processors, ensuring efficient parallel execution. Currently, round-robin decomposition is applied, providing a straightforward way to distribute computational workload. As ELM continues evolving at the kilometer-scale (km-scale), particularly with integrating lateral flow modeling, decomposition strategies must also account for the increased workload and data movement. This paper introduces a flexible user-defined domain decomposition framework, allowing users to customize domain partitioning based on application requirements. The impact of different decomposition strategies is evaluated across various applications concerning computation, communication, and I/O. Results demonstrate that while 1D partitioning yields superior I/O performance, k-nearest neighbors (KNN) clustering effectively reduces inter-process communication overhead. This study lays the groundwork for scalable partitioning in large-scale land surface simulations, enhancing next-generation Earth system modeling.

Wang, Dali [ORNL] (ORCID:0000000168065108)↗
DOE OSTI2014

Numerical simulations of epitaxial growth process in MOVPE reactor as a tool for design of modern semiconductors for high power electronics

In the present study numerical simulations of epitaxial growth of gallium nitride in Metal Organic Vapor Phase Epitaxy reactor AIX-200/4RF-S is addressed. Epitaxial growth means crystal growth that progresses while inheriting the laminar structure and the orientation of substrate crystals. One of the technological problems is to obtain homogeneous growth rate over the main deposit area. Since there are many agents influencing reaction on crystal area such as temperature, pressure, gas flow or reactor geometry, it is difficult to design optimal process. According to the fact that it's impossible to determine experimentally the exact distribution of heat and mass transfer inside the reactor during crystal growth, modeling is the only solution to understand the process precisely. Numerical simulations allow to understand the epitaxial process by calculation of heat and mass transfer distribution during growth of gallium nitride. Including chemical reactions in numerical model allows to calculate the growth rate of the substrate and estimate the optimal process conditions for obtaining the most homogeneous product.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Thermomechanical Analysis of A-TIG and MP-TIG Welding of 2.25Cr-1Mo Steel Considering Phase Transformation

In the present study, a finite element-based 3D mesh model is used to simulate the effect of welding processes on the temperature distribution, residual stress and distortion in 11-mm-thick 2.25Cr-1Mo steel weld joints. Tungsten inert gas (TIG) and activated-TIG (A-TIG) welding processes were employed for the fabrication of weld joints. Austenite-to-bainite phase transformation is taken into account in the numerical analysis. The heat input fitting tool has been used to calibrate the heat source by matching the simulated weld bead with that of the actual weld bead. Peak temperature was higher at the weld center for A-TIG weld joint, and the weld joint exhibited a sharp temperature gradient at the weld interface. There was good agreement between the predicted and measured thermal cycles. A-TIG and multipass-TIG (MP-TIG) weld joints exhibited similar longitudinal residual stresses in heat affected zone with a difference of 50 MPa. Moreover, A-TIG weld joint fabricated by double-side welding technique employing two passes exhibited reduced distortion than MP-TIG weld joints. A higher magnitude of distortion was in MP-TIG weld joint which was attributed to more weld metal volume caused by more number of weld passes required to fill the V-groove. There was good agreement between the predicted and measured residual stress and distortion values.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Neutronic and thermal-hydraulic feasibility studies for High Flux Isotope Reactor conversion to low-enriched uranium silicide dispersion fuel

An iterative design process involving neutronic and thermal-hydraulic modeling and simulation has been employed to assess the feasibility of converting the Oak Ridge National Laboratory (ORNL) High Flux Isotope Reactor (HFIR) from high-enriched uranium (HEU) to low-enriched uranium (LEU) silicide dispersion fuel. ORNL is funded by the National Nuclear Security Administration to evaluate HFIR conversion. Previous HFIR conversion studies focused on U-10Mo monolithic fuel; however, due to potential fabrication issues with the complex HFIR U-10Mo fuel design, ORNL is evaluating U 3 Si 2 -Al dispersion fuel as an alternative LEU fuel system.Fueled by 10.1 kg of HEU and operated at 85 MW, HFIR provides one of the highest steady-state neutron fluxes of any research reactor in the world. Retrofitting a compact, high-power density, HEU-based core with LEU is a challenging problem to solve, especially when considering the conversion requirements. Neutronic and thermal-hydraulic analyses were performed with Shift and HSSHTC, respectively, to predict reactor performance and thermal safety margins. A number of designs were proposed and evaluated using an iterative approach in an effort to show that reactor performance could match that obtained using HEU fuel and that thermal safety margins were adequate. Furthermore this study concludes that conversion of HFIR with U 3 Si 2 -Al LEU fuel is feasible if, among other requirements, the fuel meat region is centered and symmetric about the fuel plate thickness centerline, the active fuel zone length is increased from 50.80 cm to 55.88 cm, the proposed fabrication tolerances can be met, and the fuel can be qualified for HFIR conditions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Liquid Sorption-Enhanced Haber–Bosch Process

The use of a liquid sorbent in a traditional Haber-Bosch process enables significant improvements in energy efficiency and potential cost savings for arguably the most important chemical process on the planet. The approach presented in this report employs an incompressible liquid sorbent that absorbs and releases ammonia (NH 3 ) under specific conditions. To achieve this, we investigate reactions of ammonia and pure phosphoric acid (H 3 PO 4 , PA), which rapidly neutralize to form an equilibrated solution of monoammonium phosphate (MAP) and diammonium phosphate (DAP) that functions as a reversible and regenerable sorbent. Through intimate contact of the gas-phase Haber-Bosch reaction mixture with this liquid absorbent, complete equilibrium uptake may be achieved in an appropriately sized separator, and facile separation occurs through the use of independent liquid and gas phases. Following depressurization and release of the ammonia product, only the incompressible fluid needs to be repressurized and returned to the reactor. This study documents proof-of-concept absorption and desorption experiments carried out in 75 mL batch reactors, predominantly charged with precise MAP and DAP mixtures that equilibrate at process-relevant temperatures and pressures. We then assemble the first thermodynamic relationships that underlie this advantaged separation strategy, validated by reactive force field (ReaxFF) interatomic potential simulations, and benchmarked with traditional separation routes via process modeling and technoeconomic analysis. The scale of energy consumption in the century-old Haber-Bosch process is massive, and the elegant liquid sorption approach reported here offers opportunities to enhance its energy efficiency for the next frontier of ammonia synthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Computational Evidence for Kinetically Controlled Radical Coupling during Lignification

Lignin is an alkyl-aromatic biopolymer that, despite its abundance, is underutilized as a renewable feedstock because of its highly complex structure. A method to overcome this challenge that has gained prominence in recent years leverages the plasticity and malleability of lignin biosynthesis to tune lignin structure in planta through genetic approaches. An improved understanding of lignin biosynthesis can thus provide fundamental insights critical for the development of effective tailoring and valorization strategies. Although it is widely accepted that lignin monomers and growing chains are oxidized enzymatically into radicals that then undergo kinetically controlled coupling in planta, direct experimental evidence has been scarce because of the difficulty of exactly replicating in planta lignification conditions. Here, we computationally investigate a set of radical reactions representative of lignin biosynthesis. We demonstrate that, contrary to the notion that radical coupling reactions are usually barrierless and dynamically controlled, the computed activation energies can be qualitatively consistent with key structural observations made empirically for native lignin in a variety of biomass types. We also rationalize the origins of regioselectivity in coupling reactions through structural and activation strain analyses. Our findings lay the groundwork for first-principles lignin structural models and more detailed multiscale simulations of the lignification process.

09 BIOMASS FUELS↗