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Results for “selective adsorption”

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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
NASA NTRS1974

Hydrogen adsorption and diffusion, and subcritical-crack growth in high-strength steels and nickel base alloys

Coordinated studies of the kinetics of crack growth and of hydrogen adsorption and diffusion were initiated to develop information that is needed for a clearer determination of the rate controlling process and possible mechanism for hydrogen enhanced crack growth, and for estimating behavior over a range of temperatures and pressures. Inconel 718 alloy and 18Ni(200) maraging steel were selected for these studies. 18Ni(250) maraging steel, 316 stainless steel, and iron single crystal of (111) orientation were also included in the chemistry studies. Crack growth data on 18Ni(250) maraging steel from another program are included for comparison. No sustained-load crack growth was observed for the Inconel 718 alloy in gaseous hydrogen. Gaseous hydrogen assisted crack growth in the 18Ni maraging steels were characterized by K-independent (Stage 2) extension over a wide range of hydrogen pressures (86 to 2000 torr or 12 kN/m2 to 266 kN/m2) and test temperatures (-60 C to +100 C). The higher strength 18Ni(250) maraging steel was more susceptible than the lower strength 200 grade. A transition temperature was observed, above which crack growth rates became diminishingly small.

Wei, R. P.↗
DOE OSTI2020

Supported Molybdenum Carbide Nanoparticles as Hot Hydrogen Reservoirs for Catalytic Applications

Transition metal carbides have been long proposed as replacements for expensive Pt-group transition metals as heterogeneous catalysts for hydrogenation reactions, featuring similar to superior activities and selectivities. Combining experimental observations and theoretical calculations, we show that the hydrogenating capabilities of molybdenum carbide can be further improved by nanostructuring, as seen on MoC y nanoclusters anchored on an inert Au(111) support, revealing a more prominent role of Mo active sites in the easier H 2 adsorption, dissociation, H adatom diffusion, and elongated chemisorbed H 2 Kubas moieties formation when compared to the bulk δ-MoC(001) surface, thus explaining the observed stronger H 2 interaction and the larger formation of CH x species, making these systems ideal to catalyse hydrogenation reactions

36 MATERIALS SCIENCE↗
DOE OSTI2026

Toward Rapid Actinium-225 Purification via Membrane Adsorbers with Covalently Tethered Diglycolamide Ligands

Extractive diglycolamide (DGA) resins are used in several state-of-the-art techniques for purifying 225 Ac, a promising radiometal for targeted alpha therapy. Unfortunately, separation processes that rely on resins are often limited to slow flow rates, high elution volumes, and long processing times. Membrane adsorbers functionalized with DGA ligands are an alternative separation material that may overcome these challenges. This work presents (1) the synthesis of an aminated tetrahexyldiglycolamide ligand, (2) the covalent tethering of the ligand to electrospun poly(vinylbenzyl chloride) fiber mats, and (3) the adsorption and desorption of La(III) and 225 Ac. Chemical and physical characterization supports the covalent tethering of the ligand to the fiber mat, as well as the preservation of the fiber surface area and porosity after functionalization. Equilibrium adsorption experiments were performed with stable La(III) and radioactive 225 Ac. Trends in affinity are consistent between commercial resins and the synthesized membrane adsorbers; however, the Langmuir constants and the maximum binding capacity of the membrane adsorbers were generally lower than the resins. Despite these differences, the modeled selectivity for an equimolar solution of La(III)/ 225 Ac in 10 M nitric acid is 57. Furthermore, 225 Ac is rapidly desorbed from the fibers in 10 M nitric acid (<20 min). The La(III)/ 225 Ac selectivity and rapid 225 Ac desorption indicate this class of materials is promising for rapid radioanalytical separations.

07 ISOTOPE AND RADIATION SOURCES↗
NASA NTRS1973

Role of gas-surface interactions in the reduction of Ogo 6 neutral particle mass spectrometer data.

Data obtained with the quadrupole mass spectrometer aboard the Ogo 6 satellite show the effects of significant surface interaction processes, including nearly complete recombination of incoming atomic oxygen on the walls of the instrument antechamber plus adsorption and desorption of oxygen and carbon monoxide. The observed data are fit by solving the time-dependent continuity equations accounting for production and loss of atomic oxygen, molecular oxygen, and (in the case of mass 28) carbon monoxide. The surface parameters that best fit the data are selected and applied to the determination of ambient densities and their estimated errors.

Hedin, A. E.↗
NASA NTRS2003

Interfacial Reaction Studies Using ONIOM

In this report, we focus on the calculations of the energetics and chemical kinetics of heterogeneous reactions for Organometallic vapor phase epitaxy (OMVPE). The work described in this report builds upon our own previous thermochemical and chemical kinetics studies. The first of these articles refers to the prediction of thermochemical properties, and the latter one deals with the prediction of rate constants for gaseous homolytic dissociation reactions. The calculations of this investigation are at the microscopic level. The systems chosen consisted of a gallium nitride (GaN) substrate, and molecular nitrogen (N2) and ammonia (NH3) as adsorbants. The energetics for the adsorption and the adsorbant dissociation processes were estimated, and reaction rate constants for the dissociation reactions of free and adsorbed molecules were predicted. The energetics for substrate decomposition was also computed. The ONIOM method, implemented in the Gaussian98 program, was used to perform the calculations. This approach has been selected since it allows dividing the system into two layers that can be treated at different levels of accuracy. The atoms of the substrate were modeled using molecular mechanics6 with universal force fields, whereas the adsorbed molecules were approximated using quantum mechanics, based on density functional theory methods with B3LYP functionals and 6-311G(d,p) basis sets. Calculations for the substrate were performed in slabs of several unit cells in each direction. The N2 and NH3 adsorbates were attached to a central location at the Ga-lined surface.

Cardelino, Beatriz H.↗
NASA NTRS2017

Atmospheric Capture On Mars (and Processing)

The ultimate destination of NASA's human exploration program is Mars. In Situ Resource Utilization (ISRU) is a key technology required to enable such missions, as first proposed by Prof. Robert Ash in 1976. This presentation will review progress in the systems required to produce rocket propellant, oxygen, and other consumables on Mars using the carbon dioxide atmosphere and other potential resources. For many years, NASA, commercial companies, and academia have been developing, and demonstrating techniques to capture and purify Martian atmospheric gases for their utilization for the production of hydrocarbons, oxygen, and water in ISRU systems. Other gases will be required to be separated from Martian atmospheric gases to provide pure CO2 for processing elements. Significant progress has been demonstrated in CO2 collection via adsorption by molecular sieves, freezing, and direct compression. Early stage work in adsorption in Ionic Liquids followed by electrolysis to oxygen is also underway. In addition, other Martian gases, such as nitrogen and argon, occur in concentrations high enough to be useful as buffer gas and could be captured as well. Gas separation requirements include, but are not limited to the selective separation of: (1) methane and water from unreacted carbon oxides (CO2-CO) and hydrogen typical of a Sabatier-type process, (2) carbon oxides and water from unreacted hydrogen from a Reverse Water-Gas Shift process, and (3) carbon oxides from oxygen from a trash/waste processing reaction.

propellant production↗
DOE OSTI2024

Surface Dynamics of Selective Hydration of Rutile TiO 2 : A Kinetic Monte Carlo Approach

The utility of atomic layer deposition (ALD) continues to expand beyond conformal thin-film fabrication to include area- or site-selective ALD. We previously identified a strategy for site-selective ALD (SS-ALD) via the evaluation of thermodynamically preferred hydration of rutile TiO 2 surfaces, as deduced from electronic structure calculations. Here, we report a novel kinetic Monte Carlo (KMC) model that allows for the investigation of surface dynamics and kinetics that improves our understanding of and intuition for the selective hydration strategy. Here we demonstrate the validity of the strategy with respect to step-edge defects for the lowest energy (110) facet as well as report results for the other common facets which agree with experimental STM observations. The results here indicate that the selective hydration strategy is feasible both thermodynamically (evaluated in our previous publication) and kinetically (from the KMC model). Because diffusion has a slower rate than others, we find that any proximity effects between terrace and defect sites are unlikely to affect the selective hydration strategy for rutile TiO 2 . The KMC model further provides relevant timescales for achieving selectivity experimentally and establishes the kinetic viability of the selective hydration approach to SS-ALD.

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

Achieving Electrode Smoothing by Controlling the Nucleation Phase of Metal Deposition Through Polymer‐Substrate Binding

Polymer additives [like polyethylene oxide (PEO)] are widely used for smooth electrode deposition in aqueous zinc and many other battery systems. However, the precise mechanism by which they regulate morphology and suppress dendrite formation remains unclear. In this study, the knowledge gap is addressed by using in situ electrochemical atomic force microscopy to directly observe the interfacial evolution during Zn electrodeposition and polymer adsorption on Cu substrates in the presence of varying concentrations of ZnSO 4 and PEO. Contrary to previous literature assumptions, which emphasize the binding to the growing Zn crystal surfaces or Zn 2+ ions, the results demonstrate that PEO smooths Zn films by promoting nucleation of (002)-oriented Zn platelets through interactions with the Cu substrate. Density functional theory simulations support this finding by showing that PEO adsorption on Cu modifies the interfacial energy of Zn/Cu/electrolyte interfaces, favoring the stabilization of Zn (002) on the Cu substrate, as well as confines Zn electrodeposition to a narrow near-surface region. In conclusion, these findings elucidate a novel design principle for electrode smoothing, emphasizing the importance of substrate selection paired with polymer additives that exhibit an attractive interaction with the substrate but minimal interaction with growing crystals, offering a mechanistic perspective for improved battery performance.

Electrodeposition↗
DOE OSTI2025

Site-specific surface reactivity on MgO for atomic layer deposition via selective hydration

Atomic layer deposition (ALD) is a powerful technique for thin film synthesis, offering atomic-scale precision and conformality. While ALD of MgO has been widely studied for applications in energy storage and microelectronics, its potential as surface on which deposition may be selective and defects repaired remains underexplored. Here, we present a combined theoretical and experimental investigation of MgO surface hydration and its implications for targeted ALD growth using water and dimethyl aluminum isopropoxide (DMAI) as reactants. We perform density functional theory (DFT) calculations to examine molecular and dissociative H 2 O adsorption on MgO (100) terraces and step-edge sites, including pristine surfaces and those with Mg/O vacancies. Reaction Gibbs free energies are calculated under various conditions to quantify surface reactivity. Our findings reveal facet- and defect-dependent hydration behaviors that align with experimental ALD growth trends on MgO (100). This study provides a molecular-level understanding of MgO surface chemistry critical for optimizing ALD processes for thin film growth and defect repair.

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

Fe- and Ru-H-Mordenites for Polyethylene Upcycling: Insights from Thermo-Catalytic Pyrolysis and DFT Studies

Catalytic pyrolysis of polyethylene (PE) was performed using Fe- and Ru-impregnated H-mordenite (HM) catalysts to produce lighter hydrocarbons. Catalyst surface areas were analyzed by N 2 adsorption−desorption and acidity by NH 3 - TPD studies. Reducibility of metal from H 2 -TPR, experiments indicate multiple oxidation states of Fe due to higher H 2 consumption. The catalyst activity studies monitored by GC− MS analysis highlight the importance of temperature and PE: catalyst ratio in optimizing hydrocarbon selectivity to C 1 −C 4 alkanes and C 2 −C 5 olefins. Studies with polymer-to-catalyst ratios of 1:1 and 1:2 at higher temperature increased PE conversion with stronger acid sites favoring conversion and moderate acid sites improving selectivity toward lighter olefins. While propane dominated at lower temperatures, propene was the main product at 500 °C. Both catalysts exhibited overall similar conversion, while Ru-HM yielded >40% propene selectivity compared to <40% for Fe-HM. Ethylene selectivity exceeded 10% in both cases. Density functional theory simulations using a C 4 surrogate on Ru-HM confirmed that late-stage cracking dominates dehydrogenation, validating the proposed reaction mechanism.

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

Direct Air Capture of CO 2 and Delivery to Photobioreactors for Algal Biofuel Production (Final Report)

A mobile DAC system was designed and constructed to pair with photobioreactors growing algae for biofuel production. The DAC system was designed as a versatile research system, rather than a compact production unit. The system was constructed and mounted on a mobile skid to facilitate transportation to the algae production site. Within the DAC system, CO 2 was captured using amine-loaded monoliths that allow for high CO 2 uptake with low pressure drop. The CO 2 is collected using a Global Thermostat patented temperature/vacuum swing adsorption (TVSA) process. Amine sorbents and process conditions were optimized to produce 10 to >20 g CO 2 .h-1. The stability of the amine sorbents was also studied, with sorbent modifications made to improve stability to degradation by oxidation. An Algenol-developed Spirulina strain (Arthrospira platensis AB2293) was selected as the production cyanobacterial strain. AB2293 cultured was inoculum for outdoor production following PBR installation by Algenol. The PBR system was composed of three independent PBRs, with each PBR composed of four hanging bags internally recirculated by a liquid turnover pump. The PBRs were operated outdoors in Atlanta, GA, and integrated with the DAC system. Algae were grown with similar productivity using DAC-CO 2 as algae grown using pure CO 2 obtained commercially (Airgas). Throughout the experimental duration, no discoloration was observed, and cellular morphology was consistent between the two experimental treatments. An LCA including lifecycle greenhouse gas emissions, full life cycle inventory of the Algenol system and the DAC system and integrated DAC+PBR system was developed. Lifecycle greenhouse gas emissions were calculated for capture of carbon dioxide using input from Global Thermostat and the National Renewable Energy Laboratory. Three scenarios for energy provision were evaluated: a natural gas combined heat and power system sized to meet the electricity requirement, a natural gas combined heat and power system sized to meet the process heat requirements, and a system without on-site power that procures the electricity from the grid. In all three cases, as expected, the major contributor to the emissions is the energy consumption associated with the desorption step of the DAC process. The LCA quantified the reduced potential energy and greenhouse gas emissions of heat and mass integration of DAC and Algenol compared to unintegrated DAC and Algenol systems. A life cycle assessment of the role of sorbent productivity and lifetime was also developed. The development of more robust, oxidation resistant DAC sorbents may enable small reductions in energy requirements and in lifecycle greenhouse gas emissions and other environmental impacts. NREL performed techno-economic analysis (TEA) to identify the integration scenario most likely to achieve a 15% cost reduction target versus the baseline. Heat and mass integration of DAC and the PBR is critical to minimizing the MFSP. The baseline case utilizes no heat and mass integration, and the DAC system provides 100% of the CO 2 required by the photobioreactors (20 tonnes/hr), operating for 12 hours/day capturing 40 tonnes CO 2 /operating hour. The minimum fuel selling price (MFSP) of ethanol calculated from the baseline case was $10.68/gal ethanol. This corresponds with a targeted MFSP of $9.07/gal ethanol (or 15% reduction). This target was achieved by integration Option 2a with the greatest cost reduction of 17.8% (or $8.78/gal) and integration Option 2b with a cost reduction of 16.4% (or $8.93/gal). Reductions in MFSP are attributed to two primary process considerations: (a) CO 2 storage at night reduces the capital expenses associated with DAC (i.e., increasing on-stream time); and (b) distributed DAC scenarios (DAC-PBR integration Options 2a and 2b) make use of boiler and DAC CHP flue gas CO 2 (free). Direct air capture on-stream time was one of the largest contributors to MFSP reduction.

09 BIOMASS FUELS↗
DOE OSTI2022

Analysis of the Selective Flotation of Elemental Gold from Pyrite Using Diisobutyl Monothiophosphate

The gold contained in copper ores is an important resource for the gold industry. In some cases, elemental gold is present and can be recovered by selective flotation. It has been reported that the gold grade and recovery can be increased, without sacrificing the copper recovery, by replacing AERO 3477 (diisobutyl dithiophosphate (DTP)) with AERO 7249 (mixture of diisobutyl monothiophosphate (MTP) and diisobutyl dithiophosphate (DTP)) as the main collector. The fundamental understanding of the improvement in selectivity with the addition of MTP in the flotation of elemental gold from pyrite is limited and is the subject of this paper. In this regard, the hydrophobicity and selectivity of DTP and MTP in the flotation of pyrite and gold are compared and discussed. Density functional theory (DFT) was used to examine the electron density, reactivity, highest occupied molecular orbital (HOMO), and lowest unoccupied molecular orbital (LUMO) of the MTP and DTP collectors. The interaction energies for the adsorption of MTP and DTP from fresh pyrite, oxidized pyrite and gold surfaces were calculated and discussed with respect to the experimental results reported in the literature. Molecular dynamics simulation (MDS) was used to examine the adsorption state of MTP and DTP on the pyrite (100) and Au (111) surfaces.

58 GEOSCIENCES↗
DOE OSTI2021

Selective and Stable In-Promoted Fe Catalyst for Syngas Conversion to Light Olefins

A selective and stable alumina-supported In-promoted Fe catalyst (10 mol % In based on Fe) was discovered for converting syngas (2:1 H 2 /CO ratio) to olefins with high selectivity (45% with CO 2 included) and a remarkable stability (72 h run) at a CO conversion of 10% at 400 °C and 5 bar. The X-ray photoelectron spectroscopy results indicated that incorporating In into Fe catalysts changed the chemical bonding state of Fe and Fe/In composition near the surface layers, which affected the catalytic reactivity. Steady-state isotopic transient kinetic analysis showed that more stable CHx fragments are present on the catalyst surface when incorporating In into Fe, which can promote C–C coupling reaction toward olefins. Our study demonstrates that introducing In into Fe catalysts on Al 2 O 3 support can lower CO activation abilities. It has more impacts on lowering hydrogenation activity, which permits more C–C couplings and like of “ene” hydrogenation. Furthermore, weakening CO adsorption both in terms of sites and strength encouraged CO toward hydrocarbons rather than CO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Specific iron binding to natural sphingomyelin membrane induced by non-specific co-solutes

Sphingomyelin (SPM), a crucial phospholipid in the myelin sheath, plays a vital role in insulating nerve fibers. We hypothesize that iron ions selectively bind to the phosphatidylcholine (PC) template within the SPM membrane under near-physiological conditions, resulting in disruptions to membrane organization. These interactions could potentially contribute to the degradation of the myelin sheath, thereby playing a role in the development of neurodegenerative diseases. We utilized synchrotron-based X-ray spectroscopy and diffraction techniques to study the interaction of iron ions with a bovine spinal-cord SPM monolayer (ML) at the liquid-vapor interface under physiological conditions. The SPM ML serves as a model system, representing localized patches of lipids within a more complex membrane structure. The experiments assessed iron binding to the SPM membrane both in the presence of salts and with additional evaluation of the effects of various ion species on membrane behavior. Grazing incidence X-ray diffraction was employed to analyze the impact of iron binding on the structural integrity of the SPM membrane. Furthermore, our results demonstrate that iron ions in dilute solution selectively bind to the PC template of the SPM membrane exclusively at near-physiological salt concentrations (e.g., NaCl, KCl, KI, or CaCl 2 ) and are pH-dependent. In-significant binding was detected in the absence of these salts or at near-neutral pH with salts. The surface adsorption of iron ions is correlated with salt concentration, reaching saturation at physiological levels. In contrast, multivalent ions such as La 3+ and Ca 2+ do not bind to SPM under similar conditions. Notably, iron binding to the SPM membrane disrupts its in-plane organization, suggesting that these interactions may compromise membrane integrity and contribute to myelin sheath damage associated with neurological disorders.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

The ever-evolving active site: transformation of single atoms to extended structures during the Rh-catalyzed reverse water–gas shift reaction

At low temperatures (< 400°C), single atoms of Rh supported on rutile TiO 2 (rTiO 2 ) are responsible for the formation of CO during the reverse water gas shift (RWGS), while methane production is associated with the Rh-TiO 2 interface due to the correlation between methane formation rates and the volume-averaged Rh nanoparticle diameter. As the temperature is increased to >540°C, there is a notable increase in CO selectivity and methane production rates tend towards zero. The time to reach zero depends on the temperature but independent of the initial Rh structure (single atoms and/or nanoparticles), which is controlled by the catalyst preparation method (wetness impregnation versus colloidal nanoparticles). At 600°C and > 4 h time on stream, the catalytic behaviour becomes completely agnostic to the initial Rh structure as well as weight loading, and the catalysts are highly selective for the reverse water gas-shift reaction. Post-reaction HR-TEM image analysis confirms Rh nanoparticles crystallize/order during the reaction; at 400°C, most of the Rh particles are disordered, while at 600°C, they are more ordered (i.e., development of defined faceting). Infrared spectroscopy of CO adsorption on Rh nanoparticles confirms the appearance of defined facets after annealing in nitrogen at high temperatures. Annealing the Rh/rTiO 2 catalysts prior to the RWGS reaction demonstrates the structural transformation of Rh depends only on time and temperature and not on reactant or product fugacity. Sites responsible for stabilizing Rh single atoms are no longer competent at higher temperatures, enabling their integration into existent nanoparticles. As the reaction temperature is increased to temperatures >540°C, the dominant active site for CO production evolves from single atoms to extended Rh structures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A Combined Water and CO2 Direct Air Capture System (CRADA 521)

The primary objective of this project is to demonstrate the outstanding technical and economic performance of a transformational Hybrid DAC (HDAC) technology that simultaneously captures CO2 and water from the air. Air is passed over a CO2 selective sorbent to remove ≥85% of the CO2 from the air stream. The atmospheric water extraction (AWE) section of the unit utilizes a novel isothermal pressure swing regeneration cycle with desiccant beds thermally coupled by heat pipes that provide a passive heat transfer mechanism to “cancel” the heat of water vapor adsorption. By proving system performance through this demonstration project, our initial technoeconomic analysis (TEA) will be validated, showing that HDAC technology: 1) is deployable in many more locations with limited water resources, 2) improves the financial returns, and 3) reduces risks from volatility in the price of CO2.

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

Density Functional Theory Investigation of Oxidation Intermediates on Gold and Gold–Silver Surfaces

Gold and gold-silver alloys can be active and selective oxidation catalysts. Previous work has suggested that O 2 dissociation occurs at bimetallic step sites on gold-silver alloys, but the site responsible for the rest of the reaction steps has not been studied. As a first step in gaining insight into this issue, in this work we investigated the adsorption of oxygen and other oxidation intermediates on the (111) and (211) facets of gold-silver alloys using density functional theory. Oxygen and silver coverage effects were analyzed, and different model structures were compared. We also examined the energy barriers for the diffusion of atomic oxygen to gain insight into O migration and spillover. On (111) surfaces, O adsorption is much stronger at low O coverage (less than 0.22 ML), while on (211) surfaces O is strongly bound at both high and low O coverage. O diffusion across the step is faster than diffusion along the step. Ag stabilizes O, both when directly bound to it and when in an adjacent site. Ag also reduces repulsive O-O interactions at low O coverage. Our calculated reaction barriers for O-assisted CH 3 O dehydrogenation suggest that reaction is faster on steps than on terraces. Overall, our findings suggest that spillover of O from Ag-rich steps to Au-rich terraces does not occur, and that oxidation reactions on gold-silver alloys occurs on step sites. More specifically, oxidation likely occurs either on Ag-rich step sites or on Au-rich step sites that are adjacent to Ag-rich step sites.

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

Control of Permanent Porosity in Type 3 Porous Liquids via Solvent Clustering

Porous liquids (PLs) are an exciting new class of materials for carbon capture due to their high gas adsorption capacity and ease of industrial implementation. They are composed of sorbent particles suspended in a nonadsorbed solvent, forming a liquid with permanent porosity. While PLs have a vast number of potential compositions based on the number of solvents and sorbent materials available, most of the research has been focused on the selection of the sorbent rather than the solvent. Therefore, PL design criteria on the supramolecular structures of the solvent are explored to create a fundamental understanding of how the solvent enables PL formation for rapid discovery of new PL compositions. Atomistic molecular dynamics simulation of eight solvents with a range of molecular sizes, shapes, and intramolecular bonding was performed, identifying that the shape and size of molecular clusters formed in the solvent are the driving predictor of PL formation rather than the size of the individual solvent molecule. The results demonstrate a significant departure from common approaches to PL formation based on the steric exclusion of solvent molecules from the sorbent via the size of the pore aperture. A modeling and experimental validation study further supports these findings. In conclusion, through this computational material design study, a previously unexplored mechanism in PL formation, solvent–solvent clustering, is identified as a critical factor for the accelerated discovery of liquid phase carbon capture materials.

Carbon capture↗