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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Molecular dynamics simulations for glass transition temperature predictions of polyhydroxyalkanoate biopolymers

Polyhydroxyalkanoates (PHAs) represent an emerging class of biosynthetic and biodegradable polyesters that exhibit considerable potential to replace petroleum-based plastics towards a sustainable future. Despite the promise, general structure–property mappings within this class of polymers remain largely unexplored. An efficient exploration of this vast chemical space calls for the development and validation of predictive methods for accurate estimation of a diverse range of properties for PHA-based polymers. Towards this aim, we present and validate in this work the results of our molecular dynamics (MD) simulation based approach aimed at predicting glass transition temperatures (T g ) of PHA-based polymers. Since generally available and widely used polymer forcefields exhibit a relatively poor performance for T g predictions, we have developed a new forcefield by modifying the polymer consistent force field (PCFF) via refining a selected set of torsion potentials of the polymer backbone using accurate density functional theory (DFT) computations. After carefully assessing the dependence of critical simulation parameters, such as, polymer chain length, number of polymer chains, supercell size, and thermal quenching rate used in the simulation, the applicability and transferability of the modified PCFF (mPCFF) is demonstrated by directly comparing the computed T g predictions of various polymers with different chemistries, polymer side chain lengths and functional groups forming the polymer side chains against the respective experimentally measured values. Furthermore, the transport properties such as self-diffusion coefficient and viscosity are computationally determined and their well-known correlation with the target properties is demonstrated. Lastly, we have employed the developed approach to predict T g values for a number of yet-to-be-synthesized PHA-based polymers with a diverse set of functional groups in the polymer side chains. The results are further rationalized by correlating the predicted T g values with the inter-chain H-bond formation tendencies of the different side chain functional groups. This work represents an important first step towards computationally guided design of PHA-based functional polymers and opens up new directions for a systematic investigation of composition- and configuration-dependent structure–property relationships in more complex binary and ternary copolymer systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Ni-H-Beta Catalysts for Ethylene Oligomerization: Impact of Parent Cation on Ni Loading, Speciation, and Siting

Ni-H-Beta catalysts for ethylene oligomerization (EO) were prepared by ion exchange of NH 4 -Beta and H-Beta zeolites with aqueous Ni(NO 3 ) 2 and characterized by H 2 -temperature-programmed reduction (TPR), NH 3 -temperature-programmed desorption (TPD), and diffuse-reflectance infrared Fourier-transform spectroscopy (DRIFTS). Quadruple exchange of NH 4 -Beta at 70 °C resulted in 2.5 wt.% Ni loading corresponding to a Ni 2+ /framework aluminum (FAl) molar ratio of 0.52. [NiOH] + and H + are the primary charge-compensating cations in the uncalcined catalyst, as evidenced by TPR and DRIFTS. Subsequent calcination at 550 °C in air yielded a Ni-H-Beta catalyst containing primarily bare Ni 2+ ions bonded to framework oxygens. Quadruple exchange of H-Beta at 70 °C gave 2.0 wt.% Ni loading (Ni 2+ /FAl = 0.41). After calcination at 550 °C, the resulting Ni-H-Beta catalyst comprises a mixture of bare Ni 2+ ions: [NiOH] + and NiO species. The relative abundance of [NiOH] + increases with the number of exchanges. In situ pretreatment at 500 °C in flowing He converted the [NiOH] + species to bare Ni 2+ ions via dehydration. The bare Ni 2+ ions interact strongly with the Beta framework as evidenced by a perturbed antisymmetric T-O-T vibration at 945 cm -1 . DRIFT spectra of CO adsorbed at 20 °C indicate that the Ni 2+ ions occupy two distinct exchange positions. The results of EO testing at 225 °C and 11 bar (ethylene) suggested that the specific Ni 2+ species initially presented (e.g., bare Ni 2+ , [NiOH] + ) did not significantly affect the catalytic performance.

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

High-Mass Loading of Flower-like Ni-MoS 2 microspheres Toward Efficient Intercalation pseudocapacitive Electrode

This work reports the exploration of intercalation pseudocapacitance in a thicker electrode of flowerlike Ni-doped MoS 2 microspheres that features a mass loading of ~10 mg/cm 2 without sacrificing the gravimetric capacitance (~425 F/g at 5 mV/s). Integration of Ni atoms into MoS 2 microspheres not only stabilized the structural integrity but also ameliorated the rapid intercalation and deintercalation of electrolyte ions even at a commercial-level mass loading. The energy instability by Ni doping significantly changed the local bonding behavior and the overall electronic structure of MoS 2 , facilitating the breaking of the MoS 2 layer and generation of more active edge sites, which are responsible for faster reaction kinetics. The experiments attribute the overall capacitance enhancement in (Mo-Ni)S 2 to the increased rate of electrolyte ion insertion and extraction, which is confirmed by b-values close to 0.5, at different potentials, indicating that the current response predominantly depends on the diffusive mechanism for both MoS 2 and Ni-MoS 2 thicker electrodes. The symmetric device constructed with Ni-MoS 2 microspheres exhibited a capacitance value of 101 F/g in 1 mV/s, for which the energy density is 9 Wh/kg, as well as attained an outstanding cycling stability of 10000 cycles with 60% retention at 2 A/g. In addition to providing insights into the development of 2D TMDs, this work explores the design of robust and highly efficient intercalation electrode material for electrochemical energy storage devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Oxidative Segregation of Group V Dopants in CdTe Solar Cells

Transparent conductive oxides are used in many technologies and it is important to understand their interfacial chemical reactions. Here, we use recently developed thermomechanical cleaving and X-ray photoelectron spectroscopy to probe oxidation states at the SnO 2 interface of CdTe solar cells. We show that tin oxide promotes the formation of nanometer-scale oxides of tellurium and sulfur, largely during CdCl 2 /O 2 activation. Surprisingly, in copper-doped devices, relatively low temperature anneals (180-260 degrees C) to diffuse and activate copper acceptors also cause significant oxidation changes at the front interface, providing a heretofore missing aspect of how back contact processes can modify device transport, recombination, and performance. For Group V-doped devices, this same oxidation process causes segregation of the dopants to the SnO 2 interface in their oxidized states, implying that adjacent regions in the absorber have been depleted of dopants. Intriguingly, we demonstrate that because of their layered, van der Walls-bonded crystal structure, spatially segregated Group V oxides may represent a mechanically weak layer in a finished device.

14 SOLAR ENERGY↗
DOE OSTI2020

First Principles Modeling of Tritium Trapping in γ-LiAlO 2 Nanovoids

Experimental STEM and APT investigations both indicate the presence of nanovoids in γ-LiAlO 2 pellets. While those nanovoids can affect the diffusion of tritium in pellets, first principles simulations have been conducted to evaluate the potential for tritium trapping by single and double cation and anion vacancies. It was found that tritium trapping allows to recover a significant amount of the formation energy cost of cation vacancy, while the trapping of tritium by anion vacancies further increase the energy cost of forming a vacancy. The simulations also indicated the potential for tritium to be trapped in various forms by forming bonds such as Al—T, O—T or T 2 . These results raise further questions regarding the speciation and dynamics of tritium trapped in nanovoids.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2023

Calorimetric Study of Mixed Phosphates Na 4 M 3 (PO 4 ) 2 P 2 O 7 (M = Mn 2+ , Fe 2+ , Co 2+ , Ni 2+ ) to Evaluate the Electrochemical Trends

Mixed polyanionic compounds have been studied extensively as viable cathode materials for sodium-ion batteries. Mixed phosphates, Na 4 M 3 (PO 4 ) 2 P 2 O 7 (M = Mn 2+ , Fe 2+ , Co 2+ , Ni 2+ ), provide a low barrier for Na-ion diffusion, being advantageous in comparison to phosphates and pyrophosphates. The reported order of sodium extraction is ambiguous and remains unclear. Despite being structurally similar, electrochemical performance differs for all four analogues with different degrees of (de)sodiation, according to the transition element present. High-temperature oxide melt solution calorimetry has been used to establish the relation between thermodynamic phase stability and observed capacity for this series of mixed phosphates. Thermodynamic phase stability largely depends on the kind of structure, type of bonding, and size of the cations present. So, according to our results, the thermodynamic phase stability follows the order Na 4 Mn 3 (PO 4 ) 2 P 2 O 7 > Na 4 Fe 3 (PO 4 ) 2 P 2 O 7 > Na 4 Co 3 (PO 4 ) 2 P 2 O 7 > Na 4 Ni 3 (PO 4 ) 2 P 2 O 7 . The thermodynamic studies serve as guidelines for the selection of compositions with the potential for fabricating advanced cathode materials with maximum performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Ab Initio Modeling of Aqueous Methanol Mixtures at DFT-SCAN Level Using Machine Learning Interatomic Potentials

Abstract Methanol–water mixtures find use in many applications, particularly catalytic energy conversion processes. Their importance has motivated numerous computational studies, most of which employed molecular dynamics based on classical force fields. These enable simulations of large systems on long time scales but do not reliably describe reactive dynamics involving bond breaking and bond formation. In contrast, ab initio molecular dynamics (AIMD) based on density functional theory (DFT) is generally more reliable for such applications but has a high computational cost, which discourages systematic studies of alcohol-water mixtures. To remedy this, we trained a machine learning interatomic potential capable of probing the properties of aqueous methanol mixtures at the DFT level using the SCAN functional. Our results show that SCAN qualitatively reproduces multiple key experimental features arising from the amphiphilic nature of methanol, including density, diffusion coefficients, X-ray structure factors, and Kirkwood–Buff integrals. We also find that structural correlations between water molecules are somewhat overestimated, leading to a stronger preferential association than that predicted by experiments. However, increasing the temperature by 30 K mitigates this effect and also recovers the correct mobilities of both methanol and water. These results indicate that SCAN provides an accurate description of methanol–water mixtures, making it a reliable choice for investigating the reactive dynamics in such systems.

Park, Sanghyun J. [Princeton University , , , ,]↗
DOE OSTI2020

Molecular Origins of the Barriers to Proton Transport in Acidic Aqueous Solutions

The self-consistent iterative multistate empirical valence bond (SCI-MS-EVB) method is used to analyze the structure, thermodynamics, and dynamics of hydrochloric acid solutions. The reorientation timescales of irreversible proton transport are elucidated by simulating 0.43 M, 0.85 M, 1.68 M, and 3.26 M HCl solutions at 270 K, 285 K, 300 K, 315 K, and 330 K. The results indicate increased counter-ion pairing with increasing concentration, which manifests itself via a reduced hydronium oxygen–chloride (O*-Cl) structuring in the radial distribution functions. Increasing ionic concentration also reduces the diffusion of the hydrated excess protons, principally by reducing the contribution of the Grotthuss proton hopping (shuttling) mechanism to the overall diffusion process. In agreement with prior experimental findings, a decrease in the activation energy of reorientation timescales was also observed, which is explicitly explained using activated rate theory and an energy-entropy decomposition of the state-averaged radial distribution functions. Furthermore, these results provide atomistic verification of suggestions from recent two-dimensional infrared spectroscopy experiments that chloride anions (as opposed to hydrated excess protons) create entropic barriers to proton transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Experimental and theoretical study of the soot-forming tendencies of furans as potential biofuels

Sustainably-produced biofuels, including furans derived from lignocellulosic biomass, are being studied as potential next-generation fuels. Biofuels have unique structures that are absent in conventional fuels and they potentially emit fewer particulates than conventional fuels because of the presence of oxygen atoms. In this work, we focus on quantification and measurement of sooting tendency. A set of furans was selected and their sooting tendencies were characterized by Yield Sooting Index (YSI), which was obtained by measuring the line-of-sight spectral radiance (LSSR) of a coflow laminar diffusion flame doped with 1000 ppm of each test fuel. The measured YSIs are lower than traditional gasoline fuels and benzenoid aromatics (e.g., YSIbenzene = 100). We also performed numerical simulations with a detailed chemical kinetic mechanism to analyze the flame chemistry of 2-methylfuran (2MF). 4→5 H-atom migration in the furan ring causes 31.0% of the total decomposition and is the dominant fuel consumption pathway leading to soot. DFT calculations via the G4 composite method were carried out to obtain activation energies (Ea) and bond dissociation energies (BDE). The results showed that the 4→5 H-atom migration in the furan ring has the second lowest Ea and subsequently forms a 1,2-diene-substituted ketone derivative as a stable species. The ring-opening products of the 4→5 H-atom migration are propyne + a linear ketene for 2-n-alkylfurans, and 1-butyne + a methyl-substituted ketene for 2-t-butylfuran. These results can explain the trends of the measured YSIs of 2-alkylfurans.

09 BIOMASS FUELS↗
DOE OSTI2023

Structural insights into plasmalemma vesicle-associated protein (PLVAP): Implications for vascular endothelial diaphragms and fenestrae

In many organs, small openings across capillary endothelial cells (ECs) allow the diffusion of low–molecular weight compounds and small proteins between the blood and tissue spaces. These openings contain a diaphragm composed of radially arranged fibers, and current evidence suggests that a single-span type II transmembrane protein, plasmalemma vesicle-associated protein-1 (PLVAP), constitutes these fibers. Here, we present the three-dimensional crystal structure of an 89-amino acid segment of the PLVAP extracellular domain (ECD) and show that it adopts a parallel dimeric alpha-helical coiled-coil configuration with five interchain disulfide bonds. The structure was solved using single-wavelength anomalous diffraction from sulfur-containing residues (sulfur SAD) to generate phase information. Biochemical and circular dichroism (CD) experiments show that a second PLVAP ECD segment also has a parallel dimeric alpha-helical configuration—presumably a coiled coil—held together with interchain disulfide bonds. Overall, ~2/3 of the ~390 amino acids within the PLVAP ECD adopt a helical configuration, as determined by CD. We also determined the sequence and epitope of MECA-32, an anti-PLVAP antibody. Taken together, these data lend strong support to the model of capillary diaphragms formulated by Tse and Stan in which approximately ten PLVAP dimers are arranged within each 60- to 80-nm-diameter opening like the spokes of a bicycle wheel. Passage of molecules through the wedge-shaped pores is presumably determined both by the length of PLVAP—i.e., the long dimension of the pore—and by the chemical properties of amino acid side chains and N-linked glycans on the solvent-accessible faces of PLVAP.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems

The effective fragment molecular orbital (EFMO) method has been developed to predict the total energy of a very large molecular system accurately (with respect to the underlying quantum mechanical method) and efficiently by taking advantage of the locality of strong chemical interactions and employing a two-level hierarchical parallelism. The accuracy of the EFMO method is partly attributed to the accurate and robust intermolecular interaction prediction between distant fragments, in particular, the many-body polarization and dispersion effects, which require the generation of static and dynamic polarizability tensors by solving the coupled perturbed Hartree–Fock (CPHF) and time-dependent HF (TDHF) equations, respectively. Solving the CPHF and TDHF equations is the main EFMO computational bottleneck due to the inefficient (serial) and I/O-intensive implementation of the CPHF and TDHF solvers. In this work, the efficiency and scalability of the EFMO method are significantly improved with a new CPU memory-based implementation for solving the CPHF and TDHF equations that are parallelized by either message passing interface (MPI) or hybrid MPI/OpenMP. Here, the accuracy of the EFMO method is demonstrated for both covalently bonded systems and noncovalently bound molecular clusters by systematically examining the effects of basis sets and a key distance-related cutoff parameter, R cut . R cut determines whether a fragment pair (dimer) is treated by the chosen ab initio method or calculated using the effective fragment potential (EFP) method (separated dimers). Decreasing the value of Rcut increases the number of separated (EFP) dimers, thereby decreasing the computational effort. It is demonstrated that excellent accuracy (<1 kcal/mol error per fragment) can be achieved when using a sufficiently large basis set with diffuse functions coupled with a small R cut value. With the new parallel implementation, the total EFMO wall time is substantially reduced, especially with a high number of MPI ranks. Given a sufficient workload, nearly ideal strong scaling is achieved for the CPHF and TDHF parts of the calculation. For the first time, EFMO calculations with the inclusion of long-range polarization and dispersion interactions on a hydrated mesoporous silica nanoparticle with explicit water solvent molecules (more than 15k atoms) are achieved on a massively parallel supercomputer using nearly 1000 physical nodes. In addition, EFMO calculations on the carbinolamine formation step of an amine-catalyzed aldol reaction at the nanoscale with explicit solvent effects are presented.

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

Machine learning-accelerated path integral molecular dynamics simulations of reactive organic electrolytes

Hydrogen bonded electrolytes that exhibit accelerated proton transport via sequential reactive hops have drawn interest for their promise in clean energy applications. Molecular dynamics simulations of these electrolytes offer the opportunity to uncover microscopic mechanistic details that could be used to design and tune the properties of candidate electrolyte technologies. However, accurately modeling the proton transfer reactions and transport properties that give rise to high charge conductivites in these electrolytes proves computationally challenging because of the need to perform lengthy condensed phase simulations, treating both the electronic and nuclear degrees of freedom quantum mechanically. In this paper, we demonstrate that such a modeling task can be efficiently achieved with the use of density functional theory (DFT)-trained machine learning potentials (MLP) to accelerate path integral molecular dynamics (PIMD) simulations. We highlight the practical utility of this approach by using it to benchmark how closely PIMD simulations employing different DFT exchange–correlation functionals reproduce the composition-dependent densities, diffusion coefficients, and electrical conductivities of mixtures consisting of imidazole and levulinic acid. Even with the speedup afforded by our MLPs, PIMD simulations remain quite expensive. Furthermore, in order to render PIMD more computationally tractable, we introduce and benchmark the accuracy of a ring polymer contraction approach that leverages a computationally efficient short-range MLP to accelerate our PIMD simulations by an additional factor of four.

Chemical bonding↗
DOE OSTI2022

Atomically Precise Single Metal Oxide Cluster Catalyst with Oxygen–Controlled Activity

Single cluster catalysts (SCCs) consisting of atomically precise metal nanoclusters dispersed on supports represent a new frontier of heterogeneous catalysis. However, the ability to synthesize SCCs with high loading and to precisely introduce non-metal atoms to further tune their catalytic activity and reaction scope of SCCs have been longstanding challenges. In this work, a new interface confinement strategy is developed for the synthesis of a high density of atomically precise Ru oxide nanoclusters (Ru 3 O 2 ) on reduced graphene oxide (rGO), attributed to the suppression of diffusion-induced metal cluster aggregation. Ru 3 O 2 /rGO exhibits a significantly enhanced activity for oxidative dehydrogenation of 1,2,3,4-tetrahydroquinoline (THQ) to quinoline with a high yield (≈86%) and selectivity (≈99%), superior to Ru and RuO 2 nanoparticles, and homogeneous single/multiple-site Ru catalysts. In addition, Ru 3 O 2 /rGO is also capable of efficiently catalyzing more complex oxidative reactions involving three reactants. The theoretical calculations reveal that the presence of two oxygen atoms in the Ru 3 O 2 motif not only leads to a weak hydrogen bonding interaction between the THQ reactant and the active site, but also dramatically depletes the density of states near the Fermi level, which is attributed to the increased positive valence state of Ru and the enhanced oxidative activity of the Ru 3 O 2 cluster for hydrogen abstraction.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Potential Foldamers Based on an ortho- Terphenyl Amino Acid

We describe the synthesis and characterization of a new class of oligomers built from a terphenyl-based amino acid. Here, these oligomeric amides are of interest because the adoption of specific conformations could potentially be driven by the coordinated formation of inter-residue hydrogen bonds and aromatic interactions. Although high-resolution structural data have proven inaccessible, circular dichroism and nuclear magnetic resonance studies suggest that the new oligomers fold concomitantly with discrete self-association in chloroform. Molecular simulations find no sign of folding as a monomer, and in fact suggest that hydrogen bond patterning is anti-cooperative, inhibiting longer helices.

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

The overlapping fragment approach for non-orthogonal configuration interaction with fragments

The non-orthogonal configuration interaction with fragments (NOCI-F) approach is extended opening the possibility to study intramolecular processes and materials with covalent or ionic lattices. So far, NOCI-F has been applied to study intermolecular energy and electron transfer employing ensembles of fragments that do not have atoms or bonds in common. The here presented approach divides the target system into two overlapping fragments that share one or more atoms and/or one or more bonds. After the construction of a collection of (multiconfigurational) fragment wave functions in a state specific optimization procedure, the fragment wave functions are combined to form many-electron basis functions for the non-orthogonal configuration interaction of the whole system. The orbitals in the overlapping fragment are defined by a corresponding orbital transformation of the fragment orbitals through a singular value decomposition. The overlapping fragments approach is first illustrated for a model system and then used to highlight some possible applications of NOCI with overlapping fragments. In conclusion, the results of excited state diffusion in transition metal oxide, intramolecular singlet fission and magnetic interactions in organic biradicals and ionic compounds are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Demystifying the Diffuse Vibrational Spectrum of Aqueous Protons Through Cold Cluster Spectroscopy

The ease with which the pH is routinely determined for aqueous solutions masks the fact that the cationic product of Arrhenius acid dissolution, the hydrated proton, or H + (aq), is a remarkably complex species. Here, we review how results obtained over the past 30 years in the study of H + &middot;(H 2 O) n cluster ions isolated in the gas phase shed light on the chemical nature of H + (aq). This effort has also revealed molecular-level aspects of the Grotthuss relay mechanism for positive-charge translocation in water. Recently developed methods involving cryogenic cooling in radiofrequency ion traps and the application of two-color, infrared–infrared (IR–IR) double-resonance spectroscopy have established a clear picture of how local hydrogen-bond topology drives the diverse spectral signatures of the excess proton. This information now enables a new generation of cluster studies designed to unravel the microscopic mechanics underlying the ultrafast relaxation dynamics displayed by H + (aq).

Chemistry↗
DOE OSTI2026

Molecular insights into CO 2 -to-bicarbonate transformation in functionalized anion exchange ionomers for electrochemical separations

Bipolar membrane (BPM) electrochemical processes are a promising platform for carbon dioxide (CO 2 ) separations, but the molecular level thermodynamic and kinetic understanding of CO 2 -to-bicarbonate (HCO 3 − ) transformation remain poorly understood. This study employs a multiscale computational approach to systematically explore the adsorption and reactive transformation of CO 2 in five anion exchange ionomer systems. Classical molecular dynamics (MD) simulation results demonstrate that polymers with imidazolium groups significantly reduce CO 2 diffusion and enhance (OH − )–CO 2 interactions due to stronger electrostatic and π-interactions. Compared to the commonly used quaternary ammonium ionomers, imidazolium-functionalized ionomers show improved CO 2 proximity and interaction strength. Ab initio MD and density functional theory (DFT) calculations reveal that the benzyl-substituted imidazolium (IM-Ben) substantially reduces the energy barrier for HCO 3 − formation (∼72 meV lower) compared to the alkyl-substituted IM-nBu, while also mitigating imidazolium deprotonation under moderate hydration conditions. Transition state analysis shows IM-Ben forms more extensive hydrogen-bonding networks, which stabilize the transition state structure and contribute to a lower energy barrier for bicarbonate formation. These findings highlight the advantage of the adjacent benzyl moiety in enabling efficient CO 2 -to-bicarbonate transformation via hydrated hydroxide ion counterions, offering mechanistic insights and clear molecular design principles for optimizing anion exchange ionomers at bipolar membrane interfaces for electrochemical CO 2 separation applications.

Bipolar membranes, Reactive transformation of CO2,↗