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At least 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

ASU’s DAC polymer-enhanced cyanobacterial bioproductivity (AUDACity)

ASU’s DAC polymer-enhanced cyanobacterial bioproductivity (AUDACity) project aims to demonstrate a novel, scalable method for removing carbon dioxide (CO 2 ) directly from ambient air and delivering it to cyanobacterial cultures to produce commodity biofuel, mid-value protein for supplements, and high value phycocyanin (PC), a natural blue colorant (Figure A). This approach uses low-cost, reusable anion exchange polymers embedded in modular mesh packets, which capture CO 2 during drying cycles when exposed to ambient air, and release concentrated CO 2 into aqueous cultivation systems. The project addresses a critical challenge in energy research needed for developing sustainable, economically viable methods of Direct Air Capture (DAC) that can be integrated with bio-based systems for fuel and chemical production. AUDACity contributes to scientific understanding by integrating materials chemistry, cyanobacterial biology, and system engineering to create a distributed CO 2 delivery platform. Key insights have emerged around the design of biocompatible sorbents, optimization of CO 2 capture-release cycles, and durability of packet-based delivery systems under outdoor conditions. Notably, the team has synthesized and tested a range of polymer sorbents, identified mechanisms of material degradation and fouling, and advanced both lab- and pilot-scale cultivation systems to evaluate performance. From a technical and economic standpoint, AUDACity shows promise for achieving cost-effective CO 2 capture and delivery into aqueous media and biofuel production. Preliminary techno-economic analysis (TEA) indicates that the DAC system based on current performance can reach $\$$680/tonne CO 2 delivered into aqueous solution; with reasonable improvements to sorbent lifetime, sorbent capacity, reducing water uptake the approach could reach $\$$66/tonne by avoiding the need for energy-intensive sorbent regeneration and CO 2 compression, making it more feasible for decentralized deployment. With these costs for CO 2 and by extracting and selling high-value PC ($\$$50/kg) and mid-value protein supplement ($\$$6/kg), the remaining biomass can be hydrothermally treated into biofuel for $\$$2.50/gallon, and would support a small first-of-a-kind biorefinery capable of producing 500 barrels per day of biofuel. The project offers meaningful public benefits by advancing carbon removal technologies that are low-energy, modular, and adaptable to non-arable land and brackish water use. It aligns with national goals to develop advanced biotechnology and supports future pathways for bio-based fuels and products. By enabling direct coupling of CO 2 transfer into aqueous medium and biological carbon utilization, AUDACity lays the groundwork for effective algae cultivation without wasteful CO 2 delivery and is a promising and innovative solution for low-carbon fuel and bioproduct generation contributing to a vigorous bioeconomy.

09 BIOMASS FUELS↗
DOE OSTI2026

Bipolar Membranes Electrodialysis for Water Purification and Resource Recovery

Reverse osmosis concentrate (ROC) from inland brackish water desalination and wastewater recycling presents moderate salinity, posing significant challenges for treatment and disposal. Existing treatment technologies predominantly rely on energy-intensive thermal methods, large-area evaporation strategies, or deep-well disposal, which often result in the loss of water value. Electrified membrane brine treatment offers a promising alternative by utilizing renewable energy sources, enabling complete water recycling. This work proposes the development of next-generation bipolar membrane electrodialysis (BMED) systems capable of desalinating brine while simultaneously recovering valuable resources. However, several critical challenges remain in the areas of membrane engineering for BMED. These include: 1) decreased current efficiency during desalination due to the low conductivity of feed chambers, 2) fouling and scaling from multivalent ions and contaminants in the feed, and 3) the retention and carryover of ROC contaminants, including PFAS compounds. Our research focuses on the development of novel anion exchange membranes (AEMs) and cation exchange membranes (CEMs) based on synthesized multiblock copolymers. We investigate the effects of block length, ion exchange capacity (IEC), and polymer backbone structure on cation and anion transport (e.g., Na+, Cl-, OH-, H+) for both our synthesized membranes and commercial membranes. Fundamental properties of these membranes, such as water uptake, IEC, and ionic conductivity, are also evaluated to optimize performance for BMED applications.

08 HYDROGEN↗
DOE OSTI2023

Extended Donnan-Manning theory for selective ion partition and transport in ion exchange membrane

The use of ion exchange membranes (IEMs) for electrochemical ion-ion separation leverages the selectivity of the IEMs toward like-charged species via valence difference and/or other ion membrane interactions. A mechanistic model that relates selectivity with membrane structural and chemical properties is lacking in the literature. Here, in this study, we extend the Manning’s counter-ion condensation model for describing ion partition and ion mobility inside IEMs to mixed salts scenarios. We evaluate the extended Donnan-Manning model against experimental data from literature and compare the performance the Donnan-Manning model to that of the ideal Donnan model and the Donnan-Affinity model. Our analysis shows that, despite its structural complexity, the Donnan-Manning model has less fitting parameters than the Donnan-Affinity model and generally outperforms the two other models in predicting counter-ion and co-ion partition. With the assumption of a higher mobility of condensed ions than that of uncondensed ions, the generalized Manning’s model can also predict counter-ion mobility selectivity for cation exchange membranes, but its performance for predicting mobility selectivity for anion exchange membranes is still unsatisfactory.

42 ENGINEERING↗
DOE OSTI2025

Cyclotron production of a 204 Bi/ 204m Pb generator by 24 MeV proton irradiation of natural Pb foil targets

This work focuses on the formation of a generator of 204 Bi/ 204m Pb for future applications in perturbed angular correlation spectroscopy and biological radiotracing with lead and bismuth isotopes. Generators were formed from the irradiation of natural Pb targets with 24 MeV protons producing 203,204,205,206,207 Bi that were rapidly dissolved in 3 M HNO 3 and 30 % H 2 O 2 and exchanged into a 0.1 M HCl matrix. Use of 100 mg anion exchange resin (AG 1-x8) allowed 203,204m Pb to be eluted in 600 μL of 0.1 M HCl. Furthermore, the longer-lived 205,206 Bi were eluted in 5 mL or 3 mL of either 0.25 M sodium acetate buffer pH 4.4 or 1.0 M H 2 SO 4 . Initial radiolabeling was conducted with eluted 206 Bi using DTPA and DOTA and 203 Pb using TCMC-Azide.

07 ISOTOPE AND RADIATION SOURCES↗
NASA NTRS1989

Manufactured soils for plant growth at a lunar base

Advantages and disadvantages of synthetic soils are discussed. It is pointed out that synthetic soils may provide the proper physical and chemical properties necessary to maximize plant growth, such as a toxic-free composition and cation exchange capacities. The importance of nutrient retention, aeration, moisture retention, and mechanical support as qualities for synthetic soils are stressed. Zeoponics, or the cultivation of plants in zeolite substrates that both contain essential plant-growth cations on their exchange sites and have minor amounts of mineral phases and/or anion-exchange resins that supply essential plant growth ions, is discussed. It is suggested that synthetic zeolites at lunar bases could provide adsorption media for separation of various gases, act as catalysts and as molecular sieves, and serve as cation exchangers in sewage-effluent treatment, radioactive-waste disposal, and pollution control. A flow chart of a potential zeoponics system illustrates this process.

Ming, Douglas W.↗
NASA NTRS2014

Computational and Experimental Investigation of Li-doped Ionic Liquid Electrolytes: [pyr14][tfsi], [pyr13][fsi], and [EMIM][BF4]

We employ molecular dynamics (MD) simulation and experiment to investigate the structure, thermodynamics, and transport of N-methyl-N-butylpyrrolidinium bis(trifluoromethylsufonyl)imide ([pyr14][TFSI]), N -methyl-N-propylpyrrolidinium bis(fluorosufonyl)imide ([pyr13][FSI]), and 1-ethyl-3-methylimidazolium boron tetrafluoride ([EMIM][BF4]), as a function of Li-salt mole fraction (0.05 xLi+ 0.33) and temperature (298 K T 393 K). Structurally, Li+ is shown to be solvated by three anion neigh- bors in [pyr14][TFSI] and four anion neighbors in both [pyr13][FSI] and [EMIM][BF4], and at all levels of xLi+ we find the presence of lithium aggregates. Pulsed field gradient spin-echo NMR measurements of diffusion and electrochemical impedance spectroscopy measurements of ionic conductivity are made for the neat ionic liquids as well as 0.5 molal solutions of Li-salt in the ionic liquids. Bulk ionic liquid properties (density, diffusion, viscosity, and ionic conductivity) are obtained with MD and show excellent agreement with experiment. While the diffusion exhibits a systematic decrease with increasing xLi+, the contribution of Li+ to ionic conductivity increases until reach- ing a saturation doping level of xLi+ 0.10. Comparatively, the Li+ conductivity of [pyr14][TFSI] is an order of magnitude lower than that of the other liquids, which range between 0.1-0.3 mScm. Our transport results also demonstrate the necessity of long MD simulation runs ( 200 ns) required to converge transport properties at room T. The differences in Li+ transport are reflected in the residence times of Li+ with the anions (Li), which are revealed to be much larger for [pyr14][TFSI] (up to 100 ns at the highest doping levels) than in either [EMIM][BF4] or [pyr13][FSI]. Finally, to comment on the relative kinetics of Li+ transport in each liquid, we find that while the net motion of Li+ with its solvation shell (vehicular) significantly contributes to net diffusion in all liquids, the importance of transport through anion exchange (hopping) increases at high xLi+ and in liquids with large anions.

electrolytes↗
DOE OSTI2021

On the Nature of Field-Enhanced Water Dissociation in Bipolar Membranes

Bipolar membranes (BPMs) possess the potential to optimize pH environments for electrochemical synthesis applications when employed in reverse bias. Unfortunately, the performance of BPMs in reverse bias has long been limited by the rate of water dissociation (WD) occurring at the interface of the BPM. Herein, we develop a continuum model of the BPM that agrees with experiment to understand and enhance WD catalyst performance by considering multiple kinetic pathways for WD in the BPM junction catalyst layer. Here, the model reveals that WD catalysts with a more highly alkaline or acidic pH at the point of zero charge (pH PZC ) exhibit accelerated WD kinetics because the more acidic or alkaline pH PZC catalysts possess greater surface charge, enhancing the local electric field and rate of WD. The model is then employed to explore the sensitivity of the BPM performance to various BPM physical parameters. Finally, the model is used to simulate the operation of bimetallic WD catalysts, demonstrating that an optimal bimetallic catalyst has an acidic pH PZC catalyst matched with the cation-exchange layer and an alkaline pH PZC catalyst matched with the anion-exchange layer. The study provides insight into the operation of BPM WD catalysts and gives direction toward the development of next-generation WD catalysts for optimal BPM performance under water-splitting and related conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Proof-of-concept studies of novel protocols for producing highly pure 48 V from a 48 Cr/ 48 V generator

Here, the quest to improve the quality of nuclear data, such as half-lives, transition yields, and reaction cross-sections, is a shared endeavor among various areas of nuclear science. 48 V is a vanadium isotope for which experimental data on neutron reaction cross-sections is needed. However, traditional isotope production techniques cannot produce 48 V with high enough isotopic purity for some of these measurements. “Isotope harvesting” at the Facility for Rare Isotope Beams (FRIB) is a new isotope production technique that could potentially yield 48 V with the necessary purity for such studies. In this case, 48Cr would be collected and allowed to generate 48 V that can be separated from undecayed 48 Cr to yield highly pure 48 V. Thus, any protocol for producing pure 48 V via isotope harvesting would involve utilizing a separation technique that can effectively separate 48 Cr and 48 V. In this study, the radiotracers 51 Cr and 48 V were used to develop possible radiochemical separation methodologies, which can be translated to obtain high purity 48 V via this novel isotope production method. The developed protocols utilize either ion exchange or extraction chromatographic resins. Separations of 51 Cr and 48 V with AG 1-X8 anion exchange resin respectively resulted in recoveries of 95.6(26)% and 96.2(12)% with radionuclidic purities of 92(2)% and 99(1)%. An even more effective Cr and V separation was obtained with an extraction chromatographic resin (TRU resin) and 10 M HNO 3 loading solution. Here, 51 Cr and 48 V respectively had recoveries of 94.1(28)% and 96.2(13)% with high radionuclidic purities (100(2)% and 100(1)%) in small volumes (8.81(8) mL and 5.39(16) mL). This study suggests that, to maximize the yield and isotopic purity of 48 V, the best production protocol would involve utilizing two separations with TRU resin and 10 M HNO 3 to isolate 48 Cr and purify the generated 48 V.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Electro-assisted regeneration of pH-sensitive ion exchangers for sustainable phosphate removal and recovery

Removal and recovery of phosphate from wastewater can minimize deleterious environmental impacts and supplement fertilizer supply. Hybrid anion exchangers (HAIX, with doped ferric oxide nanoparticles (FeOnp)) can remove phosphate from complex wastewaters and recover concentrated phosphate solutions. Here, we integrate HAIX with a weak acid cation exchanger (WAC) to enrich phosphate and calcium in mild regenerants and precipitate both elements for recovery. We demonstrated an electro-assisted regeneration approach to avoid strong acid and base input. Based on demonstrated pH sensitivities of both materials, electrochemically produced mild electrolytes (pH 3 and pH 11), which are 100–1000 times less concentrated than typical regenerants, preserved 80% WAC and 50% HAIX capacities over five batch adsorption-regeneration cycles. FeOnp in HAIX facilitated regeneration due to pH sensitivity and their likely distribution on the resin particle surface, which reduced intraparticle diffusion path length. In column tests, repeatable phosphate removal (> 95%) from synthetic wastewater (3 mg P/L) was achieved with 20 kWh/kg P specific energy consumption. After removal, a similar 50% HAIX regeneration efficiency as batch experiments was achieved. In spent regenerant, more than 95% phosphorus was recovered as hydroxyapatite. This novel approach enhances ion exchange by minimizing chemical inputs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Use of sorption technology for treatment of humidity condensate for potable water

This research focused on the testing of the original potable water processor aboard Space Station Freedom that was to produce potable water from the humidity condensate and additional water generated by carbon dioxide reduction. Humidity condensate was simulated by an influent water model 'Ersatz'. The humidity condensate was treated with multifiltration (MF) beds that consisted of a train of sorption beds (referred to as 'Unibed') designed to remove specific contaminants. For the complete simulated MF system runs tested for 100 bed volumes (BV) (volume processed/total column volume), 0.6 percent of the TOC was removed by the SAC/IRN 77 (Strong Acid Cation exchange resin), 39.6 percent of the total organic carbon (TOC) was removed by the WBA/IRA 68 (Weak Base Anion exchange resin), 13.2 percent of the TOC was removed by activated carbon adsorption (580-26), and the remaining sorbent media acted as polishing units to remove an additional 1.6 percent of the TOC at steady state. At steady state, 45 percent of the influent TOC passed through the MF bed.

Ajjarapu, Sundara R. M.↗
DOE OSTI2023

Integrated Ion-Exchange Membrane Resin Wafer Assemblies for Aromatic Organic Acid Separations Using Electrodeionization

Aromatic acids, such as p-coumaric acid, are valuable chemical intermediates that are used in the specialty chemical industries because they are precursors to phenylpropanoid compounds. The separation of p-coumaric acid from fermentation broths is a critical step in the biochemical production process and more broadly the circular carbon economy. Electrodeionization (EDI) has been applied toward separations of low-carbon chain acids, but purifying p-coumaric acid has been challenging due to fouling and irreversible binding with ion-exchange membranes and resins. Here, we report a new membrane wafer assembly (MWA) consisting of laminated ion exchange membranes to porous ionomer-binder resin wafers for EDI. The MWAs in an EDI stack showed a 7-fold increase in p-coumaric acid capture while also using 70% less specific energy consumption when benchmarked against state-of-the-art resin wafer EDI modules. The more efficient p-coumaric acid recovery was ascribed to (i) the 38% reduction in interfacial transport resistance between the membrane and resin wafer and (ii) using imidazolium anion exchange membranes and ionomer binders in the MWA. MD simulations revealed enhanced transport rates for p-coumarate in imidazolium ionomers through π–π interactions. As a result, adopting the new MWA significantly reduced the amount of ion-exchange membranes in EDI and may lead to drastic capital cost savings.

42 ENGINEERING↗
DOE OSTI2021

In Situ Growth and Interlayer Modulation of Layered Double Hydroxide Thin Films from a Transparent Conducting Oxide Precursor

Layered double hydroxides (LDHs) are a class of cationic-layered solids that can be synthetically designed for a variety of advanced functions. Facile thin film growth of LDHs is an important requisite for a variety of applications including functional coatings, displays, and sensing. In this work we demonstrate, for the first time, an in-situ and patternable thin film synthesis of interconnected Zn-Cr LDH particles from a transparent conducting oxide (TCO) precursor, aluminum-doped zinc oxide (AZO), at room temperature within minutes. Synthetic parameters such as chromium (III) nitrate concentration, solvent composition, and reaction time were found to significantly affect the thickness and morphology of the resulting LDH films. These LDH thin films can undergo interlayer anion exchange, which modulates the interlayer distance of the LDH sheets and surface energy of the thin film. Replacement of the interlayer anion with perfluorooctanoate increases the interlayer sheet distance from 0.9 nm to 2.8 nm and induces a super-hydrophobic thin film that is capable of adsolubilizing and retaining organic guest molecules. The synthetic method and structural analysis of the LDH thin films introduced in this work opens new avenues of application for LDH films.

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

Probing the Mechanism of Selective Phosphate Adsorption from Wastewater Using Aqueous and Synchrotron X-ray Characterization

Ion exchange shows promise for recovering phosphate from wastewater as value-added products, but requires high phosphate selectivity to compete with conventional treatment. Hybrid anion exchange (HAIX) resins, which contain non-selective basic functional groups and selective iron oxide nanoparticles (FeOnp), can effectively remove phosphate from wastewater. However, knowledge gaps remain regarding the mechanisms of phosphate selectivity and influence of competing ions, hindering needed efforts to model adsorption dynamics and design scalable adsorption processes for varying wastewaters. To address these gaps, we integrated aqueous-phase adsorption analysis with solid-phase, synchrotron-based X-ray characterization; this integration facilitated elucidation of the distribution and speciation of iron, phosphate, and competing anions on HAIX resins. We compared a quaternary ammonium-functionalized HAIX resin (SBA) to a tertiary amine version (WBA) to determine the role of functional groups. X-ray radiography revealed differences in FeOnp speciation (goethite vs. ferrihydrite) and distribution (peripheral vs. homogeneous) between the resins, resulting in varied phosphate affinity and intraparticle diffusion resistance. Using micro-X-ray fluorescence (μ-XRF) and micro-X-ray absorption near-edge structure (μ-XANES) spectroscopy, we identified differences in where and how phosphate binds across resin types and wastewaters. Across wastewater compositions, FeOnp sites in WBA contribute more to phosphate adsorption than in SBA, possibly due to variations in Fe distribution and speciation. Phosphate adsorption densities calculated from quantitative μ-XRF maps matched those from aqueous analysis, demonstrating the effectiveness of this integrated approach. Altogether, results demonstrate the use of synchrotron-based X-ray characterization for investigating adsorption mechanisms and advance HAIX as a phosphate recovery technology from complex wastewaters.

Nutrient recovery↗
DOE OSTI2025

Actinium purification from elemental components of stainless steel and aluminum

Radioisotopes of actinium are valuable because of their potential use in the medical industry. Actinium-225 shows promise for treating disease—like cancer—via targeted alpha therapy (TAT), and the longer-lived actinium-227 is the parent of two radionuclides with potential application in TAT radiopharmaceuticals, thorium-227 and radium-223. Continuing progress in the development of these medical applications requires robust and diverse methods for extracting and purifying actinium from a wide range of matrices. Further, to define the strengths and limitations of separation methods commonly employed in actinium processing, we characterized the performance of ion exchange and extraction chromatographic steps for removing contaminants found in stainless steel (chromium, iron, nickel, and silicon) and aluminum from actinium-227. While AG-MP1 anion exchange resin with HCl (aq) successfully removed iron, cation exchanger AG 50W-X8 removed most other contaminants. The most persistent contaminant was aluminum, which was removed using a DGA Normal extraction resin. These results are presented within the context of applying that methodology toward actinium purification strategies.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Modeling Sorption of Water and Vanadium Cations by Ion-Exchange Membranes

We develop a macroscopic model for sorption of ions and solvent by ion-exchange membranes and use it to investigate how different membranes behave when exposed to electrolytes for vanadium flow batteries. The model combines a classical expression for the Gibbs free energy of a moderately concentrated electrolyte containing several ions with a term that describes elastic swelling of a polymer membrane. Parameters describing pairwise interactions between mobile ions and fixed membrane ions were fit to published experimental data and discussed in the context of the competition for sites in ion-exchange membranes. The model provides insights into why sorption of vanadium cations by Nafion is lower than predicted by Donnan theory and why switching to an anion-exchange membrane does not dramatically reduce vanadium sorption.

Electrochemistry↗
DOE OSTI2025

Removal of Selenium Oxyanions from Aqueous Solutions by Ion Exchange: Equilibrium, Kinetics, and Mechanistic Modeling

Selenium (Se) is an essential micronutrient but toxic at high concentrations, posing challenges for water treatment. This study investigated the removal of selenate (SeO 4 2– ) and selenite (SeO 3 2– ) using the strong-base anion-exchange resin IRA-900, particularly in the presence of competing sulfate (SO 4 2– ). The performance of the commercially available resin IRA-900 was systematically investigated. The batch equilibrium behavior was studied in both single- and binary-component systems, and the kinetic behavior was investigated in single-component systems. Results confirmed a selectivity order of SeO 4 2– > SO 4 2– > SeO 3 2– , indicating preferential SeO 4 2– removal over competing SO 4 2– but lower affinity for SeO 3 2– . The maximum total exchange capacity was determined to be 2.04 mequiv/g. Furthermore, SeO 3 2– uptake was found to be pH-dependent, whereas SeO 4 2– uptake remained stable across a broad pH range. From a modeling perspective, the Law of Mass Action model effectively described equilibrium data, and a transport–reaction modeling framework captured removal kinetics of oxyanions including film and intraparticle diffusion. Finally, X-ray photoelectron spectroscopy confirmed ion exchange between chloride and Se oxyanions as the primary removal mechanism. These findings provide fundamental insights into the removal of Se oxyanions from aqueous solutions by ion exchange.

IRA-900↗
DOE OSTI2023

Nutrient Recovery from Algae Residues Using Mild Oxidative Treatment

Algal biorefining to fuels and chemicals frequently requires both fuel production and nutrient recycle pathways. Mild Oxidative Treatment (MOT) is a promising wet oxidation route that simultaneously converts nitrogen and carbon in algae hydrolysate and extracted residues into ammonia and carboxylic acids (up to C5), respectively. The latter can be converted to sustainable aviation fuel by ketonization, condensation, and hydrodeoxygenation. We show that for a Scenedesmus algae under certain oxidation conditions, the nitrogen in the residues can be converted quantitatively to ammonia and recovered by cation exchange, while almost half of the carbon can be converted to carboxylic acids, mainly acetic acid. At the same time, we also show that soluble phosphorus in the form of phosphate can be selectively recovered by anion exchange, leaving a clean aqueous carboxylic acid stream for upgrading to fuels.

algae↗
DOE OSTI2022

Stability Analysis of Substituted Cobaltocenium [Bis(cyclopentadienyl)cobalt(III)] Employing Chemistry-Informed Neural Networks

Cobaltocenium derivatives are promising components of the anion exchange membranes due to their excellent thermal and alkaline stability under the operating conditions of a fuel cell. Here we present an efficient modeling approach of assessing the chemical stability of substituted cobaltocenium CoCp 2 + based on the computed electronic structure enhanced by machine learning techniques. Within the aqueous environment, the positive charge of the metal cation is balanced by the hydroxide anion through formation of the CoCp 2 + OH¯ complexes, whose dissociation is studied within the implicit solvent employing density functional theory. The data set of about 118 species based on 42 substituent groups characterized by a range of electron- donating (ED) and electron-withdrawing (EW) properties is constructed and analyzed. Given 12 carefully chosen chemistry-informed descriptors of the complexes and relevant fragments, the stability of the complexes is found to strongly correlate with the energies of the highest occupied and lowest unoccupied molecular orbitals, modulated by a switching function of the Hirshfeld charge. The latter is used as a measure of the electron withdrawing-donating character of the substituents. Based on this observation from the conventional regression analysis, two fully connected, feed-forward neural network (FNN) models with different unit structures, called the chemistry-informed (CINN) and the quadratic (QNN) neural networks, are developed. Both models predict the bond dissociation energies of the cobaltocenium complexes with mean relative errors less than 5.40% and average absolute errors less than 0.94 kcal/mol. The results show the potential of QNN to efficiently capture more complex relationships. Here, the concept of incorporating the domain (chemical) knowledge/insight into the neural network structure paves the way to applications of machine learning techniques with small data sets, ultimately leading to better predictive models compared to the conventional regression analysis.

36 MATERIALS SCIENCE↗