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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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At least 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Extraction of valuable chemicals from food waste via computational solvent screening and experiments

About 1.3 billion tons of global food production end up in landfills and composting, leading to significant anthropogenic greenhouse gas (GHG) emissions. Extracting antioxidant and antimicrobial chemicals (flavonoids, phenolic acids, etc.) from food waste is an economically lucrative valorization strategy but is hindered by efficient solvent selection. Here we perform in silico high throughput screening to identify high solubility solvents for key phenolics and reveal more than 100+ higher-performing solvents than the traditional ethanol and methanol. Solubilities of nine shortlisted solvents are measured and found in reasonable agreement with model predictions. Analysis of the Conductor like Screening Model for Real Solvents (COSMO-RS) σ-profiles and Hansen Solubility Parameters reveals that polarity and hydrogen bonding make dimethylformamide (DMF) an excellent single solvent. We showcase the replacement of high-solubility toxic solvents with green mixtures and demonstrate the approach to potato peel waste. As a result, our work provides a blueprint for solvent selection and generates new insights into extraction from food waste.

09 BIOMASS FUELS↗
DOE OSTI2021

Alkylation of monomeric, dimeric, and polymeric lignin models through carbon-hydrogen activation using Ru-catalyzed Murai reaction

In this study, we have assessed directed carbon-hydrogen activation (CHA) for alkylation of monomeric, dimeric, and polymeric lignin models using Murai's catalyst [RuH 2 (CO)(PPh 3 ) 3 ]. Based on related work from our laboratory showing that isolated organosolv lignin bears benzylic directing groups ideal for CHA reactions, this approach could offer new methodology for the valorization of biorefinery lignin. Monomeric and dimeric models bearing a keto group at the benzylic position undergo Ru-catalyzed alkylation in good to excellent yield. Similarly, models bearing a benzylic OH group also undergo alkylation via a tandem oxidation/alkylation process enabled by the Ru catalyst. Polymeric models show low levels of functionalization as a result of the poor solubility of the starting polymer. With unsymmetrical models, functionalization occurs first at the least sterically hindered ortho-site, but a subsequent alkylation, leading to disubstituted products can occur at the more sterically hindered site, leading to hexasubstituted arenes. The reaction shows sensitivity to free phenolic OH groups, which appears to reduce the yield in some reactions, and is also a contributing factor to the low yields observed with polymeric lignin models. Finally, combining CHA methodology with lignin isolation technology able to introduce appropriate directing groups for catalytic functionalization will form the basis for improved conversion of lignin to high value chemical products.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

CRISPR/Cas9 editing of p-COUMAROYL-CoA:MONOLIGNOL TRANSFERASE 1 in maize alters phenolic metabolism, lignin structure, and lignin-first biomass processing

Valorization of lignocellulosic biomass for sustainable production of high-value chemicals is challenged by the complexity of lignin, a phenolic biopolymer. Beyond the classical lignin monomers derived from p-coumaryl, coniferyl, and sinapyl alcohol, grass lignins incorporate substantial amounts of monolignol p-coumarates that are produced by p-COUMAROYL-CoA:MONOLIGNOL TRANSFERASE (PMT). Here, the CRISPR/Cas9-mediated mutation of ZmPMT1 in maize enabled the design of biomass depleted in p-coumaroylated lignin and enriched in guaiacyl lignin. Lignin-first biorefining of stem biomass from zmpmt1 mutants by reductive catalytic fractionation (RCF) generated a lignin oil depleted in carboxylates and enriched in guaiacyl-derived alcohols, which are desirable substrates for bio-based polyurethane synthesis. Furthermore, the reported lignin engineering in maize is a promising strategy for designing a dual-purpose crop, providing both food and feed, along with a renewable feedstock for the production of plant-based chemicals.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

A Catabolic Powerhouse for Biorefineries: Characterization and Engineering Erwinia spp. Strain LJJL01 to Produce Bioproducts

Nonmodel microbial hosts can efficiently biotransform unconventional organic feedstocks into advanced bioproducts, leveraging their superior metabolic capabilities and resilience to process-relevant physicochemical conditions. In this study, we domesticated Erwinia spp. strain. LJJL01 (Er LJJL01) as a potent microbial chassis to advance the emerging biorefinery strategy for the valorization of lignin-rich biomass and plastic, thereby enabling the circular economy. The strain exhibits remarkable chemical tolerance and can biofunnel various substrates, including sugars, acids, polyols, and aromatics, in minimal salt media to produce native fine chemicals such as acetoin, 2,3-butanediol, and lactic acid. As a proof of concept, engineering this strain with advanced genetic tools enables the production of tailored high-value chemicals, such as cis,cis-muconate from plastic-derived terephthalate and polyhydroxybutyrate from lignocellulosic hydrolysate. We established Er LJJL01 as a potent microbial chassis for the green synthesis of bioproducts from unconventional organic feedstocks.

09 BIOMASS FUELS↗
DOE OSTI2015

Windrow co-composting of natural casings waste with sheep manure and dead leaves

Highlights: • Waste management opportunities in small and medium companies were highlighted. • Pilot scale program for windrow co-composting of natural casings was investigated. • Compost preparation, characterization and application phases were discussed. • Natural casings co-composting has proved more viable and cost effective solution. - Abstract: After studying the waste management opportunities in small and medium companies of natural casings, composting has proved more viable and cost effective solution for the valorization of these types of waste, but its feasibility depends on the final product value. This paper investigated a pilot scale program for the windrow co-composting of natural casings waste with sheep manure and dead leaves incorporation. Processing, characterization and application of the final compost were described and the final compost was analyzed for pathogens, metals, nutrients, maturity, and agronomic parameters. The results showed that all test result levels were below the limits specified in the EPA regulations published in Title 40, Section 503, of the Code of Federal Regulations (40 CFR 503). Moreover, the agronomic value tests which include nutrients, organic matter, pH, electrical conductivity, etc. showed that the compost had high organic-matter content and low salt content, all of which indicate good compost characteristics. The ratio of nitrogen (N), phosphorus (P), and potassium (K), or NPK ratio, was measured at 1.6–0.9–0.7. Reported units are consistent with those found on fertilizer formulations.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Optimization and characterization of hydrochar produced from microwave hydrothermal carbonization of fish waste

Highlights: • Microwave hydrothermal carbonization (MHTC) converts fish waste to hydrochar. • MHTC of fish waste at ∼200 °C for ∼119 min produces maximal hydrochar yield (∼34%). • Based on MHTC conditions, hydrochar has ∼25–57% atomic carbon, and ∼20–28% ash. • Microsphere-rich hydrochar has energy value that ranges from 19 to 24.5 MJ/kg. • MHTC can convert pure non-lignocellulosic fish waste to good quality hydrochar. - Abstract: Fish processing results in large amounts of solid and liquid wastes that are unsustainably dumped into oceans and landfills. Alternative sustainable technologies that completely utilize seafood wastes are needed. Hydrothermal carbonization (HTC) that converts moisture-rich biomass into hydrochar is mostly employed for pure lignocellulosic biowaste. However, the suitability of HTC for pure non-lignocellulosic waste is unknown. Here, for the first time, a response surface design guided optimization of microwave hydrothermal carbonization (MHTC) process parameters, holding temperature (150–210 °C) and time (90–120 min), showed that a temperature of approximately 200 °C and a time of approximately 119 min yielded maximal hydrochar (∼34%). The atomic carbon and ash content, and calorific value of hydrochar were approximately 25–57%, 20–28%, and 19–24.5 MJ/kg respectively, depending on the MHTC operating conditions. Taken together, these results confirm that MHTC produces hydrochar from fish waste of quality comparable to one produced from certain lignocellulosic, sewage and municipal wastes. Therefore, this strategy presents an exciting alternative technology that can be used either independently or in combination with other valorization techniques to completely utilize fish wastes irrespective of their quality.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2017

Economic and environmental review of Waste-to-Energy systems for municipal solid waste management in medium and small municipalities

Highlights: • Proposed methodology selects the optimal solution for energy valorisation of MSW. • Economic, environmental and territorial factors for WtE have been analysed. • Energy valorization is economically viable in medium-low production areas. • WtE generate territorial and environmental benefits in MSW management. - Abstract: The application of Directive 2008/98/CE on Municipal Solid Waste (MSW) implies the need to introduce technologies to generate energy from waste. Incineration, the most widely used method, is difficult to implement in low populated areas because it requires a large amount of waste to be viable (100,000 tons per year). This paper analyses the economic and environmental costs of different MSW-to-Energy technologies (WtE) in an area comprising of 13 municipalities in southern Spain. We analyse anaerobic digestion (Biomethanization), the production of solid recovered fuel (SRF) and gasification, and compare these approaches to the present Biological Mechanical Treatment (BMT) with elimination of the reject in landfill, and incineration with energy recovery. From an economic standpoint the implementation of WtE systems reduces the cost of running present BMT systems and incineration; gasification presents the lowest value. From the environmental standpoint, Life Cycle Assessment shows that any WtE alternatives, including incineration, present important advantages for the environment when compared to BMT. Finally, in order to select the best alternative, a multi-criteria method is applied, showing that anaerobic digestion is the optimal solution for the area studied.

09 BIOMASS FUELS↗
DOE OSTI2017

Effects of moisture content of food waste on residue separation, larval growth and larval survival in black soldier fly bioconversion

Highlights: • Separation of the residue from the insect biomass by sieving was feasible. •To sieve the residue, use food waste at 70% or 75% moisture content, not 80%. • Larval growth was the fastest when using food waste at 80% moisture content. • Moisture content of the food waste did not affect the larval survival rate. • Survival rate was at least 95% in a rotary drum reactor with temperature control. - Abstract: In order to foster sustainable management of food waste, innovations in food waste valorization technologies are crucial. Black soldier fly (BSF) bioconversion is an emerging technology that can turn food waste into high-protein fish feed through the use of BSF larvae. The conventional method of BSF bioconversion is to feed BSF larvae with food waste directly without any moisture adjustment. However, it was reported that difficulty has been experienced in the separation of the residue (larval excreta and undigested material) from the insect biomass due to excessive moisture. In addition to the residue separation problem, the moisture content of the food waste may also affect the growth and survival aspects of BSF larvae. This study aims to determine the most suitable moisture content of food waste that can improve residue separation as well as evaluate the effects of the moisture content of food waste on larval growth and survival. In this study, pre-consumer and post-consumer food waste with different moisture content (70%, 75% and 80%) was fed to BSF larvae in a temperature-controlled rotary drum reactor. The results show that the residue can be effectively separated from the insect biomass by sieving using a 2.36 mm sieve, for both types of food waste at 70% and 75% moisture content. However, sieving of the residue was not feasible for food waste at 80% moisture content. On the other hand, reduced moisture content of food waste was found to slow down larval growth. Hence, there is a trade-off between the sieving efficiency of the residue and the larval growth rate. Furthermore, the larval survival rate was not affected by the moisture content of food waste. A high larval survival rate of at least 95% was achieved using a temperature-controlled rotary drum reactor for all treatment groups. The study provides valuable insights for the waste management industry on understanding the effects of moisture content when employing BSF bioconversion for food waste recycling.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Experimental tests on commercial Sweet Product Residue (SPR) as a suitable feed for anaerobic bioenergy (H2 + CH4) production

Highlights: • Post-sale refuses was tested as feed for two-step-Anaerobic Digestion (TSAD). • Extrusion was assessed at pilot plant scale process to remove the packaging. • NaOH Pretreatment was evaluated in order to increase the refuses digestibility. • H{sub 2} + CH{sub 4} production via TSAD process was experimentally evaluated. • Energy Sustainability Index were used to evaluate the process: pretreatment + TSAD. - Abstract: Food stores can find themselves in the position of having to dispose of different types of products, such as snacks, confectionery, prepackaged food, drinks and others, Sweet Product Residue (SPR), which presents a great opportunity to produce energy through Anaerobic Digestion (AD), due to its high sugar, carbohidrate and fat contents. In order to valorise SPR, this paper takes into consideration the all necessary treatments; owing the fact that the refuses are constitute by an organic part and packaging (plastic, paper and their combinations), a pretreatment able to remove the latter is necessary. SPR refuse was initially subjected to novel pretreatment approach: extrusion at 200 atm to remove the packaging, and a Basic Pre-treatment (BP) then tested through a Two-Stage AD (TSAD) process, for H{sub 2} and CH{sub 4} productions. The experimental results were analysed considering three parameters: Efficiency (ξ), which takes into account the quantity of the energy produced as hydrogen plus methane that the bioreaction is able to extract; Efficacy (η), which takes into account the efficiency of the actual test, compared with that obtained from a reference test carried out with glucose; Energy Sustainability Index (ESI), which takes into account the total amount of energy produced as H{sub 2} plus CH{sub 4}, and the amount of energy consumed to pre-treat the refuse. The effectiveness of the extrusion process in removing the packaging was very high: about 80% of the organic part present in the SPR was recovered. The obtained results have pointed out that SPR is suitable for energy valorization process: ξ = 50%, η = 0.67 and ESI = 24.4, without the need of basic pre-treatment.

09 BIOMASS FUELS↗
DOE OSTI2017

Comparative environmental evaluation of construction waste management through different waste sorting systems in Hong Kong

Highlights: • Environmental performance of building CWM through different sorting systems was evaluated by LCA. • Environmental impacts of CWM systems depend on the composition of waste. • Significant environmental benefits are observed for CWM through on-site sorting system. • On-site sorting promotes materials recovery and reduces waste disposal into landfill sites. - Abstract: This study aimed to compare the environmental performance of building construction waste management (CWM) systems in Hong Kong. Life cycle assessment (LCA) approach was applied to evaluate the performance of CWM systems holistically based on primary data collected from two real building construction sites and secondary data obtained from the literature. Different waste recovery rates were applied based on compositions and material flow to assess the influence on the environmental performance of CWM systems. The system boundary includes all stages of the life cycle of building construction waste (including transportation, sorting, public fill or landfill disposal, recovery and reuse, and transformation and valorization into secondary products). A substitutional LCA approach was applied for capturing the environmental gains due to the utilizations of recovered materials. The results showed that the CWM system by using off-site sorting and direct landfilling resulted in significant environmental impacts. However, a considerable net environmental benefit was observed through an on-site sorting system. For example, about 18–30 kg CO{sub 2} eq. greenhouse gases (GHGs) emission were induced for managing 1 t of construction waste through off-site sorting and direct landfilling, whereas significant GHGs emission could be potentially avoided (considered as a credit −126 to −182 kg CO{sub 2} eq.) for an on-site sorting system due to the higher recycling potential. Although the environmental benefits mainly depend on the waste compositions and their sortability, the analysis conducted in this study can serve as guidelines to design an effective and resource-efficient building CWM system.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2017

A novel strategy for producing compost with enhanced biopesticide properties through solid-state fermentation of biowaste and inoculation with Bacillus thuringiensis

Highlights: • Bacillus thuringiensis (Bt) growth on non-sterile OFMSW has been demonstrated. • Bt-enriched compost can be produced from non-sterile biowaste. • Non-sterile OFMSW can be valorized through semi-continuous SSF and Bt inoculation. • The self-sustained inoculation procedure proposed will enhance process economics. - Abstract: In the framework of a circular economy, organic solid wastes are considered to be resources useful for obtaining value-added products. Among other potential uses, biodegradable wastes from agricultural, industrial, and domestic sources are being studied to obtain biopesticides through solid-state fermentation (SSF), mainly at the laboratory scale. The suitability of biowaste (source-selected organic fraction of municipal solid waste) for use as a substrate for Bacillus thuringiensis (Bt) growth under non-sterile conditions in a 10 L SSF reactor was determined in this study. An operational strategy for setting up a semi-continuous process yielding a stabilised organic compost-like material enriched with Bt suitable for use as a soil amendment was developed. Concentrations of 1.7·10{sup 7}–2.2·10{sup 7} and 1.3·10{sup 7}–2.1·10{sup 7} CFU g{sup −1} DM for Bt viable cells and spores, respectively, were obtained in the final material. As the results confirmed, Bt-enriched compost-like material with potential biopesticide properties can be produced from non-sterile biowaste.

09 BIOMASS FUELS↗
DOE OSTI2019

Combining anaerobic digestion and hydrothermal liquefaction in the conversion of dairy waste into energy: A techno economic model for New York state

There is increasing global interest and policies being enacted to lower greenhouse gas emissions, especially from the agricultural sector. In the U.S. for example, states with large dairy operations may combine proven manure valorization technologies, such as anaerobic digestion and hydrothermal liquefaction. Sustainable manure treatment would increase the recovery of energy and other useful co-products, namely biogas, biocrude oil and hydro-char as well as lower the environmental impacts. In this study, the economic feasibility of implementing a centralized bioenergy system in New York State was investigated. Here, the feasibility of this transformation depends on many factors, including capital costs, discount rates, and other financing arrangements, electricity selling prices, incentives and farm sizes and locations. For a large-scale implementation in New York State accounting for nearly 50% of the state’s dairy farms, our model of a distributed, hybrid anaerobic/hydrothermal system was shown to treat 590 million liters of wet manure per day, producing 607 million kWh of electricity, 162,000 L of biocrude oil and 117,000 kg of hydro-char per day. Electricity selling price is a critical factor. Increasing the electricity selling price from wholesale ($\$0.06$ /kWh) to retail ($\$0.18$ kWh) increased the net present value from $\$395$ million to $1.5 billion (considering a 40-year project lifetime).

42 ENGINEERING↗
DOE OSTI2025

Morphotype-resolved characterization of microalgal communities in a nutrient recovery process with ARTiMiS flow imaging microscopy

Microalgae-driven nutrient recovery represents a promising technology for phosphorus removal from wastewater while simultaneously generating biomass that can be valorized to offset treatment costs. As full-scale processes come online, system parameters including biomass composition must be carefully monitored to optimize performance and prevent culture crashes. In this study, flow imaging microscopy (FIM) was leveraged to characterize microalgal community composition in near real-time at a full-scale municipal wastewater treatment plant (WWTP) in Wisconsin, USA, and population and morphotype dynamics were examined to identify relationships between water chemistry, biomass composition, and system performance. Two FIM technologies, FlowCam and ARTiMiS, were evaluated as monitoring tools. ARTiMiS provided a more accurate estimate of total system biomass, and estimates derived from particle area as a proxy for biovolume yielded better approximations than particle counts. Deep learning classification models trained on annotated image libraries demonstrated equivalent performance between FlowCam and ARTiMiS, and convolutional neural network (CNN) classifiers proved significantly more accurate when compared to feature table-based dense neural network (DNN) models. Across a two-year study period, Scenedesmus spp. appeared most important for phosphorus removal, and were negatively impacted by elevated temperatures and increase in nitrite/nitrate concentrations. Chlorella and Monoraphidium also played an important role in phosphorus removal. For both Scenedesmus and Chlorella, smaller morphological types were more often associated with better system performance, whereas larger morphotypes likely associated with stress response(s) correlated with poor phosphorus recovery rates. Furthermore, these results demonstrate the potential of FIM as a critical technology for high-resolution characterization of industrial microalgal processes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Phosphoketolase overexpression increases biomass and lipid yield from methane in an obligate methanotrophic biocatalyst

Microbial conversion of methane to high-value bio-based chemicals and materials offers a path to mitigate GHG emissions and valorize this abundant-yet -underutilized carbon source. In addition to fermentation optimization strategies, rational methanotrophic bacterial strain engineering offers a means to reach industrially relevant titers, carbon yields, and productivities of target products. The phosphoketolase pathway functions in heterofermentative bacteria where carbon flux through two sugar catabolic pathways to mixed acids (lactic acid and acetic acid) increases cellular ATP production. Importantly, this pathway also serves as an alternative route to produce acetyl-CoA that bypasses the CO 2 lost through pyruvate decarboxylation in the Embden-Meyerhof-Parnas pathway. Thus, the phosphoketolase pathway can be leveraged for carbon efficient biocatalysis to acetyl-CoA-derived intermediates and products. Here, we show that the industrially promising methane biocatalyst, Methylomicrobium buryatense , encodes two phosphoketolase isoforms that are expressed in methanol- and methane-grown cells. Overexpression of the PktB isoform led to a 2-fold increase in intracellular acetyl-CoA concentration, and a 2.6-fold yield enhancement from methane to microbial biomass and lipids compared to wild-type, increasing the potential for methanotroph lipid-based fuel production. Off-gas analysis and metabolite profiling indicated that global metabolic rearrangements, including significant increases in post-translational protein acetylation and gene expression of the tetrahydromethanopterin-linked pathway, along with decreases in several excreted products, coincided with the superior biomass and lipid yield observed in the engineered strain. Further, these data suggest that phosphoketolase may play a key regulatory role in methanotrophic bacterial metabolism. As a result, given that acetyl-CoA is a key intermediate in several biosynthetic pathways, phosphoketolase overexpression offers a viable strategy to enhance the economics of an array of biological methane conversion processes.

09 BIOMASS FUELS↗
DOE OSTI2021

Biological upgrading of pyrolysis-derived wastewater: Engineering Pseudomonas putida for alkylphenol, furfural, and acetone catabolism and (methyl)muconic acid production

While biomass-derived carbohydrates have been predominant substrates for biological production of renewable fuels, chemicals, and materials, organic waste streams are growing in prominence as potential alternative feedstocks to improve the sustainability of manufacturing processes. Catalytic fast pyrolysis (CFP) is a promising approach to generate biofuels from lignocellulosic biomass, but it generates a complex, carbon-rich, and toxic wastewater stream that is challenging to process catalytically but could be biologically upgraded to valuable co-products. Here, we implemented modular, heterologous catabolic pathways in the Pseudomonas putida KT2440-derived EM42 strain along with the overexpression of native toxicity tolerance machinery to enable utilization of 89% (w/w) of carbon in CFP wastewater. The dmp monooxygenase and meta-cleavage pathway from Pseudomonas putida CF600 were constitutively expressed to enable utilization of phenol, cresols, 2- and 3-ethyl phenol, and methyl catechols, and the native chaperones clpB, groES, and groEL were overexpressed to improve toxicity tolerance to diverse aromatic substrates. Next, heterologous furfural and acetone utilization pathways were incorporated, and a native alcohol dehydrogenase was overexpressed to improve methanol utilization, generating reducing equivalents. All pathways (encoded by genes totaling ~30 kilobases of DNA) were combined into a single strain that can catabolize a mock CFP wastewater stream as a sole carbon source. Further engineering enabled conversion of all aromatic compounds in the mock wastewater stream to (methyl)muconates with a ~90% (mol/mol) yield. Biological upgrading of CFP wastewater as outlined in this work provides a roadmap for future applications in valorizing other heterogeneous waste streams.

(methyl)muconates↗
DOE OSTI2020

Heterodoxy in Fast Pyrolysis of Biomass

As the field of fast pyrolysis has matured, it has been accompanied by a kind of orthodoxy in its practice. Among these orthodoxies are the following: (1) oxygen should be excluded from the pyrolysis process; (2) little sugar is produced during pyrolysis; and (3) the major product of pyrolysis is a low-value emulsion in water. Adherence to these tenets is an impediment to the commercial development of fast pyrolysis. Over the past 15 years, research at Iowa State University’s Bioeconomy Institute has challenged these tenets with what might be called heterodoxy in the science and engineering of fast pyrolysis: adding oxygen producing sugars, and fractionating bio-oil into valorized products. This paper reviews these new approaches to pyrolysis and concludes with an outlook for further developing them.

42 ENGINEERING↗
DOE OSTI2024

Maximizing Marine Carbon Removal by Coupling Electrochemical and Biological Methods

Integrated development of emerging marine decarbonization strategies offers the possibility of lowering CO2 removal costs and enabling their widespread deployment. In this study we examine the feasibility and benefits of coupling electrochemical and biological marine carbon removal strategies. Bipolar membrane electrodialysis (BPMED) is used to generate acid and alkalinity from seawater and electricity, and the alkalinity is returned to the ocean for indirect CO2 removal from the atmosphere, but the acid stream is a waste product. Considering the large-scale of CO2 removal necessary, the acid storage, neutralization, and disposal have prohibitive costs and carbon footprint. Here we investigate the feasibility to valorize the acid stream to enhance the growth and CO2 uptake through photosynthesis in the fast-growing marine phytoplankter Picochlorum celeri. When added to active algae cultures, the BPMED-generated acidified seawater alters the carbonate-bicarbonate equilibrium thereby increasing the bioavailability of CO2 and the observed growth rates. Additions of up to 2 mM H+ from BPMED effluent streams increased algal productivity up to 3-fold. A high-level analysis conducted based on experimental data to estimate the potential of sequestered CO2 emissions when compared to conventional commercial means of acid utilization or disposal, is estimated to be ~30 kgCO2 / kgacid. Through further development and optimization in terms of choice of algal species, growth conditions, acid addition rates, etc. the combined electrochemical-biological approach has the potential to achieve higher net CO2 removal.

carbon dioxide, marine, marine algae↗
DOE OSTI2022

Adaptive Conformer Sampling for Property Prediction Using the Conductor-like Screening Model for Real Solvents

The valorization of lignocellulose-derived bioproducts requires effective separation from excessive water. Liquid–liquid extraction is a promising low-energy separation technology, but effective extraction requires solvent selection based on the thermodynamic properties of the bioproduct and solvent components. We propose a computational framework for predicting such properties by developing an adaptive conformer selection approach for use with COSMO-RS (conductor-like screening model for real solvents) calculations. In this framework, molecular dynamics simulations are used to generate many molecular structures (conformers) at representative temperatures in varying solvent environments. Conformers are then clustered based on structural metrics in a low-dimensional space and selected using a mixed-integer quadratic programming problem to iteratively insert a sampled conformer. At each iteration, we determine bioproduct properties using COSMO-RS. Here, we demonstrate the capability of the proposed framework on representative bioproducts to show convergence of the adaptive sampling toward experimentally measured properties with fewer calculations than required by random conformer sampling, enabling the improved screening of solvent systems for liquid-phase separation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗