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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2010

Procaspase-activating compound 1 induces a caspase-3-dependent cell death in cerebellar granule neurons

Procaspase-activating compound 1, PAC-1, has been introduced as a direct activator of procaspase-3 and has been suggested as a therapeutic agent against cancer. Its activation of procaspase-3 is dependent on the chelation of zinc. We have tested PAC-1 and an analogue of PAC-1 as zinc chelators in vitro as well as their ability to activate caspase-3 and induce cell death in chicken cerebellar granule neuron cultures. These neurons are non-dividing, primary cells with normal caspase-3. The results reported herein show that PAC-1 chelates zinc, activates procaspase-3, and leads to caspase-3-dependent cell death in neurons, as the specific caspase-3-inhibitor Ac-DEVD-cmk inhibited both the caspase-3 activity and cell death. Thus, chicken cerebellar granule neurons is a suitable model to study mechanisms of interference with apoptosis of PAC-1 and similar compounds. Furthermore, the present study also raises concern about potential neurotoxicity of PAC-1 if used in cancer therapy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Cyclobutanedicarboxylate Metal–Organic Frameworks as a Platform for Dramatic Amplification of Pore Partition Effect

Ultrafine tuning of MOF structures at sub-angstrom or picometer levels can help improve separation selectivity for gases with subtle differences. However, for MOFs with large-enough pore size, the effect from ultrafine tuning on sorption can be muted. Here we show an integrative strategy that couples together extreme pore compression with ultrafine pore tuning. Furthermore, this strategy is made possible by unique combination of two features of the pacs platform (pacs = partitioned acs): multi-modular framework and exceptional tolerance towards isoreticular replacement. Specifically, we use one module (Ligand 1, L1) to shrink pore size to an extreme minimum on pacs. A compression ratio of about 30% was achieved (based on unit-cell c/a ratio) from prototypical 1,4-benzenedicarboxylate-pacs to trans-1,3-cyclobutanedicarboxylate-pacs. This is followed by using another module (Ligand 2, L2) for ultrafine pore tuning (< 3% compression). This L1-L2 strategy increases C 2 H 2 /CO 2 selectivity from 2.6 to 20.8 and gives rise to excellent experi-mental breakthrough performance. Being the shortest cyclic dicarboxylate that mimics para-benzene-based moieties us-ing bioisosteric (BIS) strategy on pacs, trans-1,3-cyclobutanedicarboxylate-based MOF chemistry offers new opportuni-ties in MOF chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1982

Development and flight evaluation of an augmented stability active controls concept: Executive summary

A pitch active control system (PACS) was developed and flight tested on a wide body jet transport (L-1011) with a flying horizontal stabilizer. Two dual channel digital computers and the associated software provide command signals to a dual channel series servo which controls the stabilizer power actuators. Input sensor signals to the computer are pitch rate, column trim position, and dynamic pressure. Control laws are given for the PACS and the system architecture is defined. Discussions are given regarding piloted flight simulation and vehicle system simulation and vehicle system simulation tests that are performed to verify control laws and system operation prior to installation on the aircraft. Modifications to the basic aircraft included installation of the PACS, addition of a c.g. management system to provide a c.g. range from 25 to 39% mac, and downrigging of the geared elevator to provide the required nose down control authority for aft c.g. flight test conditions. Three pilots used the Cooper-Harper Rating Scale to judge flying qualities of the aircraft with PACS on and off. The handling qualities with the c.g. at 39% mac (41% stability margin) and PACS operating were judged to be as good as the handling qualities with the c.g. at 25% mac (+15% stability margin) and PACS off.

Guinn, W. A.↗
NASA NTRS1984

Development of an advanced pitch active control system for a wide body jet aircraft

An advanced PACS control law was developed for a commercial wide-body transport (Lockheed L-1011) by using modern control theory. Validity of the control law was demonstrated by piloted flight simulation tests on the NASA Langley visual motion simulator. The PACS design objective was to develop a PACS that would provide good flying qualities to negative 10 percent static stability margins that were equivalent to those of the baseline aircraft at a 15 percent static stability margin which is normal for the L-1011. Also, the PACS was to compensate for high-Mach/high-g instabilities that degrade flying qualities during upset recoveries and maneuvers. The piloted flight simulation tests showed that the PACS met the design objectives. The simulation demonstrated good flying qualities to negative 20 percent static stability margins for hold, cruise and high-speed flight conditions. Analysis and wind tunnel tests performed on other Lockheed programs indicate that the PACS could be used on an advanced transport configuration to provide a 4 percent fuel savings which results from reduced trim drag by flying at negative static stability margins.

Guinn, Wiley A.↗
DOE OSTI2019

Enhancing the Anti-biofouling Properties of Polyethersulfone Membrane Using Chitosan-Powder Activated Carbon Composite

Biofouling is one of the major challenges of membrane technology in water and wastewater treatments. In this work, we investigated the potential of chitosan/chitosan powder activated carbon (PAC) composite to reduce biofouling of membrane. Polyethersulfone (PES) membrane was modified with chitosan/chitosan-PAC composite and the performance of the modified membrane in river water treatment was evaluated. The effect of different concentration of polymer [(chitosan: 2.0% (w/v), 1.0% (w/v), 0.5% (w/v), 0.1% (w/v), and chitosan-PAC composite: 1.5% (w/v) − 1.0 (w/v), 0.5% (w/v) − 0.2% (w/v)] on the membrane performance was examined. The properties of the modified membrane such as roughness, morphology, surface functional groups wettability, swelling ration and contact angle were analyzed. The membrane water flux increased with increasing chitosan concentration from 0.1% (w/v) (7.36 mL/cm{sup 2} m) to 1.0% (w/v) (9.46 mL/cm{sup 2} m), but decreased at (2.0 w/v) (5.30 mL/cm{sup 2} m). However, the water flux for chitosan-PAC-modified membrane was about 6.86 mL/cm{sup 2} m, which was slightly lower than unmodified membrane (7.36 mL/cm{sup 2} m). The chitosan-modified membrane resulted in 28% reduction in total coliform bacteria while the chitosan-PAC-modified membrane reduced 45% of the total coliform bacteria. These results indicated that chitosan and chitosan-PAC composite could enhance the anti-microbial properties of PES membrane, which would prevent biofilm formation during water treatment.

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

Pore space partition of metal-organic frameworks for gas storage and separation

Pore space partition (PSP) concept is a synthetic design concept and can also serve as a structure analysis method useful for next-step synthetic planning and execution. PSP provides an integrated chemistry-topology-focused tool to design new materials platforms. While PSP is no less effective for making large-pore materials, the growing importance of small-molecule gas storage and separation for green-energy applications provides impetus for developing small-pore materials for which the PSP strategy is uniquely suited. Currently, the best embodiment of the PSP concept is the partitioned-acs (pacs) platform in which both fine or coarse adjustments to the building blocks have sparked a transformation of a prototype framework into a huge and continuously expanding family of chemically robust materials with controllable pore metrics and functionalities suitable for tailored applications. The pacs compositional diversity results from the platform’s intrinsic multi-module nature, geometric flexibility and tolerance towards individual module variations, and mutual structure-directing effects among various modules, all of which combine to enable the molecular-level uniform co-assemblies of chemical components rarely seen together elsewhere. Here, in this contribution, we present an overview of different pore space engineering methods and how different MOF materials have contributed to important advances in chemical stability, industrial gas storage and gas separation. In particular, we will focus on synthetic assembly of the pacs system, highlighting the differences of pacs materials from other MOF platforms and advantages of pacs materials in enhancing various MOF properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches

Here in this work, we report two polarizable molecular mechanics (polMM) force field models for estimating the polarization energy in hybrid quantum mechanical molecular mechanical (QM/MM) calculations. These two models, named the potential of atomic charges (PAC) and potential of atomic dipoles (PAD), are formulated from the ab initio quantum mechanical (QM) response kernels for the prediction of the QM density response to an external molecular mechanical (MM) environment (as described by external point charges). The PAC model is similar to fluctuating charge (FQ) models because the energy depends on external electrostatic potential values at QM atomic sites; the PAD energy depends on external electrostatic field values at QM atomic sites, resembling induced dipole (ID) models. To demonstrate their uses, we apply the PAC and PAD models to 12 small molecules, which are solvated by TIP3P water. The PAC model reproduces the QM/MM polarization energy with a R 2 value of 0.71 for aniline (in 10,000 TIP3P water configurations) and 0.87 or higher for other eleven solute molecules, while the PAD model has a much better performance with R 2 values of 0.98 or higher. The PAC model reproduces reference QM/MM hydration free energies for 12 solute molecules with a RMSD of 0.59 kcal/mol. The PAD model is even more accurate, with a much smaller RMSD of 0.12 kcal/mol, with respect to the reference. Lastly, this suggests that polarization effects, including both local charge distortion and intramolecular charge transfer, can be well captured by induced dipole type models with proper parametrization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

HERSCHEL/PACS SPECTROSCOPIC SURVEY OF PROTOSTARS IN ORION: THE ORIGIN OF FAR-INFRARED CO EMISSION

We present far-infrared (57-196 {mu}m) spectra of 21 protostars in the Orion molecular clouds. These were obtained with the Photodetector Array Camera and Spectrometer (PACS) on board the Herschel Space observatory as part of the Herschel Orion Protostar Survey program. We analyzed the emission lines from rotational transitions of CO, involving rotational quantum numbers in the range J {sub up} = 14-46, using PACS spectra extracted within a projected distance of {approx}<2000 AU centered on the protostar. The total luminosity of the CO lines observed with PACS (L {sub CO}) is found to increase with increasing protostellar luminosity (L {sub bol}). However, no significant correlation is found between L {sub CO} and evolutionary indicators or envelope properties of the protostars such as bolometric temperature, T {sub bol}, or envelope density. The CO rotational (excitation) temperature implied by the line ratios increases with increasing rotational quantum number J, and at least 3-4 rotational temperature components are required to fit the observed rotational diagram in the PACS wavelength range. The rotational temperature components are remarkably invariant between protostars and show no dependence on L {sub bol}, T {sub bol}, or envelope density, implying that if the emitting gas is in local thermodynamic equilibrium, the CO emission must arise in multiple temperature components that remain independent of L {sub bol} over two orders of magnitudes. The observed CO emission can also be modeled as arising from a single-temperature gas component or from a medium with a power-law temperature distribution; both of these require sub-thermally excited molecular gas at low densities (n(H{sub 2}) {approx}< 10{sup 6} cm{sup -3}) and high temperatures (T {approx}> 2000 K). Our results suggest that the contribution from photodissociation regions, produced along the envelope cavity walls from UV-heating, is unlikely to be the dominant component of the CO emission observed with PACS. Instead, the 'universality' of the rotational temperatures and the observed correlation between L {sub CO} and L {sub bol} can most easily be explained if the observed CO emission originates in shock-heated, hot (T {approx}> 2000 K), sub-thermally excited (n(H{sub 2}) {approx}< 10{sup 6} cm{sup -3}) molecular gas. Post-shock gas at these densities is more likely to be found within the outflow cavities along the molecular outflow or along the cavity walls at radii {approx}> several 100-1000 AU.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

PHOTOMETRIC REDSHIFTS OF SUBMILLIMETER GALAXIES

We use the photometric redshift method of Chakrabarti and McKee to infer photometric redshifts of submillimeter galaxies with far-IR (FIR) Herschel data obtained as part of the PACS Evolutionary Probe program. For the sample with spectroscopic redshifts, we demonstrate the validity of this method over a large range of redshifts (4 {approx}> z {approx}> 0.3) and luminosities, finding an average accuracy in (1 + z{sub phot})/(1 + z{sub spec}) of 10%. Thus, this method is more accurate than other FIR photometric redshift methods. This method is different from typical FIR photometric methods in deriving redshifts from the light-to-gas mass (L/M) ratio of infrared-bright galaxies inferred from the FIR spectral energy distribution, rather than dust temperatures. To assess the dependence of our photometric redshift method on the data in this sample, we contrast the average accuracy of our method when we use PACS data, versus SPIRE data, versus both PACS and SPIRE data. We also discuss potential selection effects that may affect the Herschel sample. Once the redshift is derived, we can determine physical properties of infrared-bright galaxies, including the temperature variation within the dust envelope, luminosity, mass, and surface density. We use data from the GOODS-S field to calculate the star formation rate density (SFRD) of submillimeter bright sources detected by AzTEC and PACS. The AzTEC-PACS sources, which have a threshold 850 {mu}m flux {approx}> 5 mJy, contribute 15% of the SFRD from all ultraluminous infrared galaxies (L{sub IR} {approx}> 10{sup 12} L{sub Sun }), and 3% of the total SFRD at z {approx} 2.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

NCRP Program Area Committee 3: Nuclear and Radiological Security and Safety [Update on the Ncrp Program Area Committee 3 Activities: Nuclear And Radiological Security and Safety]

The National Council on Radiation Protection and Measurements (NCRP) Program Area Committee (PAC) 3 covers the broad subject of nuclear and radiological security and safety and provides guidance and recommendations for response to nuclear and radiological incidents of both an accidental and deliberate nature. In 2017, PAC 3 Scientific Committee 3-1 completed the development of Guidance for Emergency Responder Dosimetry, and began development of a companion commentary on operational aspects of that guidance. PAC 3 members also organized the technical program for the 2017 Annual Meeting of the NCRP on “Assessment of National Efforts in Emergency Preparedness for Nuclear Terrorism: Is There a Need for Realignment to Close Remaining Gaps.” Based on discussions and presentations at the annual meeting, PAC 3 is working to develop a commentary on the subject that could serve as a roadmap for focusing our national efforts on the most pressing needs for preparing the nation for nuclear and radiological emergencies. PAC 3 is also engaged in active discussions, exploring the landscape of priority issues for its future activities. Lastly, an important consideration in this discussion is the extent of NCRP’s present and potential future resources to support the work of its scientific committees.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2024

Experimental and Modeled Assessment of Interventions to Reduce PM2.5 in a Residence during a Wildfire Event

Increasingly large and frequent wildfires affect air quality even indoors by emitting and dispersing fine/ultrafine particulate matter known to pose health risks to residents. With this health threat, we are working to help the building science community develop simplified tools that may be used to estimate impacts to large numbers of homes based on high-level housing characteristics. In addition to reviewing literature sources, we performed an experiment to evaluate interventions to mitigate degraded indoor air quality. We instrumented one residence for one week during an extreme wildfire event in the Pacific Northwest. Outdoor ambient concentrations of PM2.5 reached historic levels, sustained at over 200 μg/m3 for multiple days. Outdoor and indoor PM2.5 were monitored, and data regarding building characteristics, infiltration, and mechanical system operation were gathered to be consistent with the type of information commonly known for residential energy models. Two conditions were studied: a high-capture minimum efficiency rated value (MERV 13) filter integrated into a central forced air (CFA) system, and a CFA with MERV 13 filtration operating with a portable air cleaner (PAC). With intermittent CFA operation and no PAC, indoor corrected concentrations of PM2.5 reached 280 μg/m3, and indoor/outdoor (I/O) ratios reached a mean of 0.55. The measured I/O ratio was reduced to a mean of 0.22 when both intermittent CFA and the PAC were in operation. Data gathered from the test home were used in a modeling exercise to assess expected I/O ratios from both interventions. The mean modeled I/O ratio for the CFA with an MERV 13 filter was 0.48, and 0.28 when the PAC was added. The model overpredicted the MERV 13 performance and underpredicted the CFA with an MERV 13 filter plus a PAC, though both conditions were predicted within 0.15 standard deviation. The results illustrate the ways that models can be used to estimate indoor PM2.5 concentrations in residences during extreme wildfire smoke events.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
NASA NTRS1982

Development and flight evaluation of an augmented stability active controls concept with a small horizontal tail

A limited authority pitch active control system (PACS) was developed for a wide body jet transport (L-1011) with a flying horizontal stabilizer. Two dual channel digital computers and the associated software provide command signals to a dual channel series servo which controls the stabilizer power actuators. Input sensor signals to the computer are pitch rate, column-trim position, and dynamic pressure. Control laws are given for the PACS and the system architecture is defined. The piloted flight simulation and vehicle system simulation tests performed to verify control laws and system operation prior to installation on the aircraft are discussed. Modifications to the basic aircraft are described. Flying qualities of the aircraft with the PACS on and off were evaluated. Handling qualities for cruise and high speed flight conditions with the c.g. at 39% mac ( + 1% stability margin) and PACS operating were judged to be as good as the handling qualities with the c.g. at 25% (+15% stability margin) and PACS off.

Rising, J. J.↗
NASA NTRS2000

Laboratory Astrophysics: The Universe in the Palm of Your Hand

Polycyclic aromatic compounds (PACs), a class of organic molecules whose structures are characterized by the presence of two or more fused aromatic rings, have been the subject of astrophysical interest for nearly two decades. Large by interstellar standards (from as few as 20 to perhaps as many as several hundred atoms), it has been suggested that these species are among the most abundant interstellar molecules impacting a wide range of astrophysical phenomena including: (1) the ubiquitous family of infrared emission bands observed in an ever-increasing assortment of astronomical objects; (2) the subtle but rich array of discrete visible/near-infrared interstellar molecular absorption features known as the diffuse interstellar bands (DIBs); (3) the broad near-infrared quasi-continuum observed in a number of nebulae known as excess red emission (ERE); (4) the interstellar ultraviolet extinction curve and broad '2200 Angstrom bump'; and (5) the heating/cooling mechanisms of interstellar clouds. Nevertheless, until recently a lack of good-quality laboratory spectroscopic data on PACs under astrophysically relevant conditions (i.e. isolated, ionized molecules, ionized molecular clusters, etc.) has hindered critical evaluation and extension of this model. Fortunately, the last decade has seen an explosion of experimental and theoretical techniques aimed specifically at addressing these issues. Indeed, many of these techniques will be explored in the series of talks which constitute this forum. This talk will provide an overview of the studies of the spectroscopic properties of isolated, neutral, and ionized PACs that have been conducted in the Astrochemistry Laboratory at NASA Ames, together with a consideration of their implications for astrophysics. Particular attention will be paid to models of the interstellar infrared emission spectra generated using the available database of laboratory PAC infrared spectra and the natural ability of this database to accommodate the variations observed in the astronomical spectra. Such models provide insight into the structure, abundance, and ionization state of the interstellar PAC population and, in turn, provide direct insight into the processes of carbon nucleation, growth and evolution as matter is processed through the interstellar medium. These models will be followed by a more in depth look at some specific aspects of the interstellar infrared emission spectrum, considering both what we can learn about them and what we can learn from them. Finally, some of the limitations of the current model and the available spectroscopic dataset will be 'dered along with future experimental directions designed to address these shortcomings. Further information about this and the related areas of research currently ongoing in the Astrochemistry Laboratory can be found at our world wide web site. http://www-space.arc.nasa.gov/(tilda)astrochem

Hudgins, Douglas M.↗
NASA NTRS2001

Interstellar Polycyclic Aromatic Compounds and Astrophysics

Over the past fifteen years, thanks to significant, parallel advancements in observational, experimental, and theoretical techniques, tremendous strides have been made in our understanding of the role polycyclic aromatic compounds (PAC) in the interstellar medium (ISM). Twenty years ago, the notion of an abundant population of large, carbon rich molecules in the ISM was considered preposterous. Today, the unmistakable spectroscopic signatures of PAC - shockingly large molecules by previous interstellar chemistry standards - are recognized throughout the Universe. In this paper, we will examine the interstellar PAC model and its importance to astrophysics, including: (1) the evidence which led to inception of the model; (2) the ensuing laboratory and theoretical studies of the fundamental spectroscopic properties of PAC by which the model has been refined and extended; and (3) a few examples of how the model is being exploited to derive insight into the nature of the interstellar PAC population.

Hudgins, Douglas M.↗
DOE OSTI2024

Multi‐Stage Optimization of Pore Size and Shape in Pore‐Space‐Partitioned Metal–Organic Frameworks for Highly Selective and Sensitive Benzene Capture

Abstract Compared to exploratory development of new structure types, pushing the limits of isoreticular synthesis on a high‐performance MOF platform may have higher probability of achieving targeted properties. Multi‐modular MOF platforms could offer even more opportunities by expanding the scope of isoreticular chemistry. However, navigating isoreticular chemistry towards best properties on a multi‐modular platform is challenging due to multiple interconnected pathways. Here on the multi‐modular pacs (partitioned acs) platform, we demonstrate accessibility to a new regime of pore geometry using two independently adjustable modules (framework‐forming module 1 and pore‐partitioning module 2). A series of new pacs materials have been made. Benzene/cyclohexane selectivity is tuned, progressively, from 4.5 to 15.6 to 195.4 and to 482.5 by pushing the boundary of the pacs platform towards the smallest modules known so far. The exceptional stability of these materials in retaining both porosity and single crystallinity enables single‐crystal diffraction studies of different crystal forms (as‐synthesized, activated, guest‐loaded) that help reveal the mechanistic aspects of adsorption in pacs materials.

Chen, Yichong↗
DOE OSTI2020

A Strategy for Constructing Pore-Space-Partitioned MOFs with High Uptake Capacity for C 2 Hydrocarbons and CO 2

Introduction of pore partition agents into hexagonal channels of MIL-88 type (acs topology) endows materials with high tunability in gas sorption. Here, we report a strategy to partition acs framework into pacs (partitioned acs) crystalline porous materials (CPM). This strategy is based on insertion of in situ synthesized 4, 4'-dipyridylsulfide (dps) ligands. As a result, one third of open metal sites in the parent acs net are retained in pacs MOFs, while two thirds are used for pore space partition. The newly synthesized Co 2 V-pacs MOFs, with optimized pore space and open metal sites, exhibit near or at record high uptake capacities for C 2 H 2 , C 2 H 4 , C 2 H 6 , and CO 2 among MOFs. For example, the storage capacity of C 2 H 2 is 234 cm 3 /g -1 (298 K) and 330 cm 3 /g -1 (273K) at 1 atm for CPM-733-dps (the Co 2 V-BDC form, BDC=1,4-benzenedicarboxylate), higher than benchmark MOFs such as MOF-74 and all other pacs members. These high uptake capacities are accomplished with low heat of adsorption, a feature desirable for low-energy-cost adsorbent regeneration. CPM-733-dps is stable and shows no loss of C 2 H 2 adsorption capacity following multiple adsorption–desorption cycles.

25 ENERGY STORAGE↗
DOE OSTI2024

Advancing Pore–Space–Partitioned Metal–Organic Frameworks with Isoreticular Cluster Concept

Trigonal planar M 3 (O/OH) trimers are among the most important clusters in inorganic chemistry and are the foundational features of multiple high-impact MOF platforms. Here we introduce a concept called isoreticular cluster series and demonstrate that M 3 (O/OH), as the first member of a supertrimer series, can be combined with a higher hierarchical member (double-deck trimer here) to advance isoreticular chemistry. We report here an isoreticular series of pore-space-partitioned MOFs called M 3 M 6 pacs made from co-assembly between M 3 single-deck trimer and M 3x2 double-deck trimer. Important factors were identified on this multi-modular MOF platform to guide optimization of each module, which enables the phase selection of M 3 M 6 pacs by overcoming the formation of previously-always-observed same-cluster phases. The new pacs materials exhibit high surface area and high uptake capacity for CO 2 and small hydrocarbons, as well as selective adsorption properties relevant to separation of industrially important mixtures such as C 2 H 2 /CO 2 and C 2 H 2 /C 2 H 4 . Furthermore, new M 3 M 6 pacs materials show electrocatalytic properties with high activity.

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

Multi–Stage Optimization of Pore Size and Shape in Pore–Space–Partitioned Metal–Organic Frameworks for Highly Selective and Sensitive Benzene Capture

Compared to exploratory development of new structure types, pushing the limits of isoreticular synthesis on a high-performance MOF platform may have higher probability of achieving targeted properties. Multi-modular MOF platforms could offer even more opportunities by expanding the scope of isoreticular chemistry. However, navigating isoreticular chemistry towards best properties on a multi-modular platform is challenging due to multiple interconnected pathways. Here on the multi-modular pacs (partitioned acs) platform, we demonstrate accessibility to a new regime of pore geometry using two independently adjustable modules (framework-forming module 1 and pore-partitioning module 2). A series of new pacs materials have been made. Benzene/cyclohexane selectivity is tuned, progressively, from 4.5 to 15.6 to 195.4 and to 482.5 by pushing the boundary of the pacs platform towards the smallest modules known so far. The exceptional stability of these materials in retaining both porosity and single crystallinity enables single-crystal diffraction studies of different crystal forms (as-synthesized, activated, guest-loaded) that help reveal the mechanistic aspects of adsorption in pacs materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗