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DOE OSTI2017

Infrared Spectroscopy of HR 4796A's Bright Outer Cometary Ring + Tenuous Inner Hot Dust Cloud

We have obtained new NASA/IRTF SpeX spectra of the HR 4796A debris ring system. We find a unique red excess flux that extends out to ∼9 μm in Spitzer IRS spectra, where thermal emission from cold, ∼100 K dust from the system’s ring at ∼75 au takes over. Matching imaging ring photometry, we find the excess consists of NIR reflectance from the ring, which is as red as that of old, processed comet nuclei, plus a tenuous thermal emission component from close-in, T ∼ 850 K circumstellar material evincing an organic/silicate emission feature complex at 7–13 μm. Unusual, emission-like features due to atomic Si, S, Ca, and Sr were found at 0.96–1.07 μm, likely sourced by rocky dust evaporating in the 850 K component. An empirical cometary dust phase function can reproduce the scattered light excess and 1:5 balance of scattered versus thermal energy for the ring with optical depth 〈τ〉⩾0.10 in an 8 au wide belt of 4 au vertical height and M {sub dust} > 0.1–0.7 M {sub Mars}. Our results are consistent with HR 4796A, consisting of a narrow shepherded ring of devolatilized cometary material associated with multiple rocky planetesimal subcores and a small steady stream of dust inflowing from this belt to a rock sublimation zone at ∼1 au from the primary. These subcores were built from comets that have been actively emitting large, reddish dust for >0.4 Myr at ∼100 K, the temperature at which cometary activity onset is seen in our solar system.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Reduced Late Bombardment on Rocky Exoplanets around M Dwarfs

Ocean-vaporizing impacts of chemically reduced planetesimals onto the early Earth have been suggested to catalyze atmospheric production of reduced nitrogen compounds and trigger prebiotic synthesis despite an oxidized lithosphere. While geochemical evidence supports a dry, highly reduced late veneer on Earth, the composition of late-impacting debris around lower-mass stars is subject to variable volatile loss as a result of their hosts' extended pre-main-sequence phase. We perform simulations of late-stage planet formation across the M-dwarf mass spectrum to derive upper limits on reducing bombardment epochs in Hadean-analog environments. We contrast the solar system scenario with varying initial volatile distributions due to extended primordial runaway greenhouse phases on protoplanets and the desiccation of smaller planetesimals by internal radiogenic heating. We find a decreasing rate of late-accreting reducing impacts with decreasing stellar mass. Young planets around stars ≤0.4 M ⊙ experience no impacts of sufficient mass to generate prebiotically relevant concentrations of reduced atmospheric compounds once their stars have reached the main sequence. For M-dwarf planets to not exceed Earth-like concentrations of volatiles, both planetesimals, and larger protoplanets must undergo extensive devolatilization processes and can typically emerge from long-lived magma ocean phases with sufficient atmophile content to outgas secondary atmospheres. Our results suggest that transiently reducing surface conditions on young rocky exoplanets are favored around FGK stellar types relative to M dwarfs.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

Rates and Mechanisms of Oil Shale Pyrolysis: A Chemical Structure Approach

Three pristine Utah Green River oil shale samples were obtained and used for analysis by the combined research groups at the University of Utah and Brigham Young University. Oil shale samples were first demineralized and the separated kerogen and extracted bitumen samples were then studied by a host of techniques including high resolution liquid-state carbon-13 NMR, solid-state magic angle sample spinning 13C NMR, GC/MS, FTIR, and pyrolysis. Bitumen was extracted from the shale using methanol/dichloromethane and analyzed using high resolution 13C NMR liquid state spectroscopy, showing carbon aromaticities of 7 to 11%. The three parent shales and the demineralized kerogens were each analyzed with solid-state 13C NMR spectroscopy. Carbon aromaticity of the kerogen was 23-24%, with 10-12 aromatic carbons per cluster. Crushed samples of Green River oil shale and its kerogen extract were pyrolyzed at heating rates from 1 to 10 K/min at pressures of 1 and 40 bar and temperatures up to 1000°C. The transient pyrolysis data were fit with a first-order model and a Distributed Activation Energy Model (DAEM). The demineralized kerogen was pyrolyzed at 10 K/min in nitrogen at atmospheric pressure at temperatures up to 525°C, and the pyrolysis products (light gas, tar, and char) were analyzed using 13C NMR, GC/MS, and FTIR. Details of the kerogen pyrolysis have been modeled by a modified version of the chemical percolation devolatilization (CPD) model that has been widely used to model coal combustion/pyrolysis. This refined CPD model has been successful in predicting the char, tar, and gas yields of the three shale samples during pyrolysis. This set of experiments and associated modeling represents the most sophisticated and complete analysis available for a given set of oil shale samples.

Fletcher, Thomas↗

DOE OSTI2017

Comprehensive model for predicting elemental composition of coal pyrolysis products

Large-scale coal combustion simulations depend highly on the accuracy and utility of the physical submodels used to describe the various physical behaviors of the system. Coal combustion simulations depend on the particle physics to predict product compositions, temperatures, energy outputs, and other useful information. The focus of this paper is to improve the accuracy of devolatilization submodels, to be used in conjunction with other particle physics models. Many large simulations today rely on inaccurate assumptions about particle compositions, including that the volatiles that are released during pyrolysis are of the same elemental composition as the char particle. Another common assumption is that the char particle can be approximated by pure carbon. These assumptions will lead to inaccuracies in the overall simulation. There are many factors that influence pyrolysis product composition, including parent coal composition, pyrolysis conditions (including particle temperature history and heating rate), and others. All of these factors are incorporated into the correlations to predict the elemental composition of the major pyrolysis products, including coal tar, char, and light gases.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2018

Sandwich gasification process for high-efficiency conversion of carbonaceous fuels to clean syngas with zero residual carbon discharge

The present invention discloses a gasifier and/or a gasification process that provides a long, uniform temperature zone in the gasifier, regardless of the particle size, chemical composition, and moisture content of the fuel by sandwiching a reduction zones between two oxidation zones. The gasifier and/or gasification process has a char that is more energy-dense and almost devoid of moisture that affords for an additional (or char) oxidation zone with a temperature that is higher than a first oxidation zone which is closer to a evaporation and devolatilization zone. As such, the additional (or char) oxidation zone contributes to augmenting the reduction zone temperature, thereby providing a favorable dual impact in improving syngas composition and near-complete conversion of the tar.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2018

Coal conversion in a fluidized bed chemical looping reactor using a copper-based oxygen carrier

Chemical looping combustion (CLC) of coal presents interesting challenges, particularly with regard to conversion of the solid char that remains after devolatilization. Reaction of solid char with solid oxygen carriers is inefficient, so conventional chemical looping oxygen carriers rely on in-situ gasification of char in the fuel reactor to produce combustible gas. Chemical looping with oxygen uncoupling (CLOU) is a variant of CLC that uses an oxygen carrier that releases gaseous O2 in the fuel reactor, allowing for a rapid reaction with solid fuels. However, even with CLOU, there is competition between consumption of available gaseous and metal bound oxygen by volatiles versus char. This study aims to better understand the mechanisms of coal conversion in a 10 kWth bench-scale fluidized bed reactor system using a copper-based CLOU carrier. Both coal and coal char were evaluated when fuel was fed in small batches. The effect of coal particle size and temperature on the pathway of carbon conversion was evaluated. Smaller coal particles are more effectively converted through the CLOU pathway; however, more particles were entrained with the fluidizing gas and exited the reactor before being fully converted. Larger particles rely primarily on conversion of volatiles and gasification products because the large solid char particles are ineffectively converted by both gaseous oxygen and solid oxygen carrier contact. The advantage of larger coal particles is the decrease in elutriated fuel particles. This paper summarizes the experimental results and discusses the mechanisms of carbon conversion for a CLOU system.

Merrett, Kirsten M.↗

DOE OSTI2019

Prediction of Performance of a Pilot-Scale Dual Fluidized Bed System for Chemical Looping with Oxygen Uncoupling

Chemical looping with oxygen uncoupling (CLOU) is a variant of chemical looping combustion that involves spontaneous release of gaseous oxygen in the fuel reactor, which enables efficient combustion of solid fuel char. The University of Utah has constructed a 200 kW pilot-scale chemical looping process development unit (PDU) consisting of two fluidized beds. The CLOU oxygen carrier uses copper as the active metal, cycling between cupric (CuO) and cuprous (Cu2O) oxides. As an aid for design, troubleshooting and evaluation of the pilot system, a CFD model has been developed using CPFD Software’s Barracuda VR software. The 3D model includes both reactors, as well as loop seals and cyclone separators. Mechanisms describing CLOU reaction kinetics for cuprous oxide oxidation in the air reactor and cupric oxide reduction in the fuel reactor were adapted from previously reported experimental work. Coal char kinetics were based on the carbon-hydrogen-nitrogen-oxygen-sulfur, CHNOS, method. Submodels for devolatilization, gasification, and homogenous gas-phase reactions used preexisting relationships in the literature. Three different simulations were performed, analyzing the influence of particle properties (a base carrier and an alternate carrier referred to as cariact) and coal feeding rate (100kW, 200kW). Increased coal feeding rate caused significant increase in cuprious oxide oxidation in the air reactor as well as higher temperature. The alternate carrier predicted CO2 capture below 90%, in contrast to the other cases.

Reinking, Zachary↗

DOE OSTI2020

Sandwich gasification process for high-efficiency conversion of carbonaceous fuels to clean syngas with zero residual carbon discharge

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Sandwich gasification process for high-efficiency conversion of carbonaceous fuels to clean syngas with zero residual carbon discharge

The present invention discloses a gasifier and/or a gasification process that provides a long, uniform temperature zone in the gasifier, regardless of the particle size, chemical composition, and moisture content of the fuel by sandwiching a reduction zones between two oxidation zones. The gasifier and/or gasification process has a char that is more energy-dense and almost devoid of moisture that affords for an additional (or char) oxidation zone with a temperature that is higher than a first oxidation zone which is closer to an evaporation and devolatilization zone. As such, the additional (or char) oxidation zone contributes to augmenting the reduction zone temperature, thereby providing a favorable dual impact in improving syngas composition and near-complete conversion of the tar.

Patel, Nikhil Manubhai↗

DOE OSTI2019

Prediction of Performance of a Pilot Scale Dual Fluidized Bed System for Chemical Looping with Oxygen Uncoupling

Chemical looping with oxygen uncoupling (CLOU) is a variant of chemical looping combustion that involves spontaneous release of gaseous oxygen in the fuel reactor, which enables efficient combustion of solid fuel char. The University of Utah has constructed a pilot-scale dual fluidized bed chemical looping process development unit (PDU) with a nominal thermal input of 200 kW. The CLOU oxygen carrier uses copper as the active metal, cycling between cupric (CuO) and cuprous (Cu2O) oxides. As an aid for design, troubleshooting and evaluation of the pilot system, a CFD model has been developed using CPFD Software’s Barracuda VR software. The 3D model includes both reactors, as well as loop seals and cyclone separators. Mechanisms describing CLOU reaction kinetics for cuprous oxide oxidation in the air reactor and cupric oxide reduction in the fuel reactor were adapted from previously done experimental work. Coal char kinetics were based on the carbon-hydrogen-nitrogen-oxygen-sulfur, CHNOS, method. Submodels for devolatilization, gasification, and homogenous gas-phase reactions used preexisting relationships in the literature. Results predict temperature profiles, concentration profiles, product gas composition, and CO¬2 capture efficiency. This paper presents results of a parametric study in which key operational variables were adjusted to determine the influence on simulated performance of the PDU. The adjusted variables include fuel feed rate, fuel particle size, total oxygen carrier inventory, oxygen carrier copper oxide loading, and oxygen carrier particle physical properties.

Reinking, Zachary↗

DOE OSTI2023

Sandwich gasification process for high-efficiency conversion of carbonaceous fuels to clean syngas with zero residual carbon discharge

gasifier and a gasification process provides a long, uniform temperature zone in the gasifier, regardless of the particle size, chemical composition, and moisture content of the fuel by sandwiching a reduction zones between two oxidation zones. The gasifier and gasification process produces a char that is more energy-dense and almost devoid of moisture, affording an additional (char) oxidation zone with a temperature that is higher than a first oxidation zone which is closer to an evaporation and devolatilization zone. As such, the additional (char) oxidation zone contributes to augmenting the reduction zone temperature, providing a favorable dual impact in improving syngas composition and near-complete conversion of the tar.

Patel, Nikhil Manubhai↗

DOE OSTI2025

Calculating the Effects of Solids Input and Removal as a Temperature Control in the Advanced Scale Up Reactor Experiment (ASURE) Facility at NETL Using Aspen

The Advanced Scale Up Reactor Experiment (ASURE) facility at NETL is being designed to be a fuel-flexible multi-purpose reactor that can be used for pyrolysis/gasification or evaluation of other high pressure “circulating fluidized bed” (CFB) chemical processes. The initial system design calculations for pyrolysis/gasification are presented in this work showing the expected performance of the ASURE facility when used as a biomass conversion reactor. Several other areas of application include gasification of any carbonaceous fuel including biomass, coal, plastics, and other waste materials. The reactor can therefore be used to produce SYNGAS of various compositions and hydrogen as well as other high value chemicals resulting from a typical tuned gasification process. This paper discusses an ASPEN model of the facility, focusing on the riser of the CFB reactor and the solids recirculation loop. The ASPEN model divides the riser into two sections. A bottom section which receives ash, char and sand which have been recirculated from a return loop. In this section an inert fluidization gas, (N2 or CO2), is introduced which acts as the primary mover of the solids through the system. The bottom section is equipped with a restricted air feed so that the recirculated char can be partially oxidized. This oxidation process along with the inventory of recirculating sand are used to effectively control the temperature in the following two chemical conversion sections of the reactor which are the pyrolysis zone followed by a tar cracking zone. Fresh fuel is added to the pyrolysis zone and undergoes drying and devolatilization. The products ash, char, volatile matter, and water vapor exit the pyrolysis zone and enter the reaction block for tar cracking. Steam and CO2 gasification reactions will be incorporated into the tar cracking zone, however at the design operating temperature, conversion from these reactions is expected to be essentially zero. The unit when completed in 2026 will test mixtures of biomass, plastics, and waste coal. This paper presents the basic ASPEN engineering design model for this project and provides preliminary sensitivity studies to determine how the various parts of the reactor will perform.

ASSURE↗

DOE OSTI2020

Chapter 29 - Pyrolysis of Lignocellulosic Biomass: Oil, Char, and Gas

Biomass pyrolysis is a technology that uses high temperatures to break down biomaterials like wood without completely burning them. Products include char, combustible gas, and vapors; the vapors can be condensed into a liquid with myriad uses. This chapter serves as a primer for the fundamental physics and chemistry involved in biomass pyrolysis, common reactor systems, and some reported uses for the products.

BIOMASS FUELS↗

DOE OSTI2025

Chemical Diversity of Oligomers in Biomass Fast Pyrolysis Oils, Part 2: Heavy Lignin-Derived Molecules and Highly Dehydrated Sugars from Dichloromethane-Insoluble Pyrolytic Lignin

Here, this paper, the second in a series, investigates the water-insoluble, dichloromethane (DCM)-insoluble residue of BTG pyrolysis oil, also known in the literature as high-molecular-weight pyrolytic lignin (HMW-PL). HMW-PL accounts for 9.2 wt % of the original bio-oil, which is known to increase upon aging and contribute to coke formation during bio-oil upgrading. Understanding its composition is crucial for managing pyrolysis oil during the processing. The HMW-PL was fractionated using a silica gel column with solvents of increasing polarity: ethyl acetate (EA), acetone (AC), isopropanol (ISO), and methanol (MeOH), yielding 49.2, 19.9, 8.2, and 8.1 wt %, respectively. Each subfraction was characterized by UV-fluorescence, FTIR, HSQC NMR, and (−)APCI-FT-Orbitrap MS. Analysis revealed that the EA subfraction primarily contained aromatic dimers (C 19 –C 20 ) and trimers (C 17 –C 13 ), while the MeOH subfraction was rich in oxygenated aliphatic monomers (C 8 –C 16 ) likely derived from sugar dehydration products. The resulting fractions were further separated via preparatory HPLC. Fifty-five candidate molecular structures were proposed based on the Orbitrap MS data, supported by UV-fluorescence, FTIR, and NMR results. This fractionation strategy defined four distinct subfractions, enabling the proposal of surrogate molecular structures and advancing the molecular-level understanding of the HMW-PL fraction in the pyrolysis bio-oil.

High-Molecular-Weight PL↗