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At least 379 records · Page 21

Rapid Prediction of Adsorption Isotherms of a Diverse Range of Molecules in Hyper-Cross-Linked Polymers

Hyper-cross-linked polymers (HCPs) are materials with permanent porosity that have potential applications in adsorption-based chemical separations. We use molecular simulations to predict the largest set of adsorption isotherms available to date for HCPs. Specifically, we predict room-temperature isotherms for 24 distinct molecules in 9 different HCPs that vary in both the monomer composition and cross-link density. This information allows us to develop efficient approximate models that predict adsorption isotherms in HCPs based only on the Henry’s constant for adsorption, textural information about the HCP, and bulk phase properties of the adsorbing molecule. This approximate approach will be useful in considering the adsorption of diverse groups of molecules in HCPs in the future. Our data also enables us to describe the selectivity of adsorption for the 276 binary mixtures that can be formed from the 24 molecules we simulated. Furthermore, this information greatly expands the information that is available about adsorption selectivity in HCPs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Core–Shell Covalently Linked Graphitic Carbon Nitride–Melamine–Resorcinol–Formaldehyde Microsphere Polymers for Efficient Photocatalytic CO 2 Reduction to Methanol

Photocatalytic reduction of CO 2 with light and H 2 O to form CH 3 OH is a promising route to mitigate carbon emissions and climate changes. Although semiconducting metal oxides are potential photocatalysts for this reaction, low photon efficiency and leaching of environmental unfriendly, toxic metals limit their applicability. Here, we report a metal-free, core-shell photocatalysts consisting of graphitic carbon nitride (g-C 3 N 4 , CN) covalently linked to melamine-resorcinol-formaldehyde (MRF) microsphere polymers for this reaction. Cova-lent linkage enabled efficient separation of photo-generated carriers and photocatalysis. Using 100 mg of a photocatalyst containing 15 wt.% CN, a CH 3 OH yield of 0.99 μmol·h -1 was achieved at a reaction temperature of 80 °C and 0.5 MPa with external quantum efficiencies ranging from 5.5% at 380 nm to 1.7% at 550 nm. The yield was about 20 and 10 times higher than that of its components CN and MRF, respectively. Characterization with XPS, TEM, and bulk and surface elemental analyses supported a core-shell structure and charge transfer at C-N bond at the CN-MRF interface between the methoxy group in the 2,4-trishydroxylmethyl-1,3-diphenol part of MRF and the terminal amino groups in the CN. This enhanced ligand-to-ligand charge transfer resulted in 67% of photo-excited internal charge transferred from CN to hy-droxymethylamino group in MRF, whose amino group was the catalytic site for CO 2 photocatalytic reduction to CH 3 OH. Furthermore, this study provides a series of new metal-free photocatalyst designs and insights into the molecular-level structure-mediated photocatalytic response

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Hyperexpandable, self-healing macromolecular crystals with integrated polymer networks

Formation of condensed matter typically involves a trade-off between structural order and flexibility. As the extent and directionality of interactions between atomic or molecular components increase, materials generally become more ordered but less compliant and vice versa. Yet, high levels of structural order and flexibility need not necessarily be mutually exclusive: there are many biological (e.g., microtubules, flagella, viruses) and synthetic assemblies (e.g., dynamic molecular crystals and frameworks) that can undergo considerable structural transformations without losing their crystalline order and possess remarkable mechanical properties with utility in diverse applications such as selective sorption, separation, sensing, and mechanoactuation. Ultimately, however, the extent of structural changes by such flexible crystals and their elasticity are constrained by the necessity to maintain a continuous network of bonding interactions between the constituents of the lattice. Consequently, even the most dynamic porous materials tend to be brittle and isolated as microcrystalline powders,14 and flexible organic/inorganic molecular crystals cannot expand without fracturing. Owing to their rigidity, crystalline materials rarely display self-healing behavior. Here we report that macromolecular ferritin crystals with integrated hydrogel polymers can isotropically expand to 180% of their original dimensions and >500% of their original volume while retaining periodic order and faceted Wulff morphologies. Even after the separation of neighboring ferritin molecules by 50 Å upon lattice expansion, specific molecular contacts between them can be reformed upon lattice contraction, resulting in the recovery of atomic-level periodicity and the highest resolution ferritin structure reported. Dynamic bonding interactions between the hydrogel network and the ferritin molecules endow the crystals with the ability to resist fragmentation and self-heal efficiently, while the chemical tailorability of the ferritin molecules enables the creation of chemically and mechanically differentiated domains within single crystals.

36 MATERIALS SCIENCE↗

Advancing polymers of intrinsic microporosity by mechanochemistry

Herein, we report a fast (15 min) and solvent-free mechanochemical approach to construct polymers of intrinsic microporosity (PIMs) with high molecular mass and low polydispersity by solid grinding. The enhanced reaction efficiency results from the instantaneous frictional heating and continuous exposure of active sites within those solid reactants.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Simultaneous spin-coating and solvent annealing: Manipulating the active layer morphology to a power conversion efficiency of 9.6% in polymer solar cells

Here, we developed a simultaneous spin-coating/solvent-annealing process and demonstrated morphology optimization for PTB7 based organic photovoltaics. This novel processing method enhances the edge-on crystalline content in thin films and induces the formation of weak PCBM aggregates. As a result, the efficiency of polymer solar cells increased from 9.2% to a certified high efficiency of 9.61%, owing to an enhanced short-circuit current (J sc , 18.4 mA cm –2 vs. 17. 5 mA cm –2 ) and an improved fill factor.

36 MATERIALS SCIENCE↗

Universal dynamics of coarsening during polymer-polymer thin-film spinodal dewetting kinetics

The dewetting dynamics of a supported bilayer polymer thin film on a solid substrate is investigated using grazing incidence x-ray photon correlation spectroscopy. We find that the top layer dewets via the spinodal mechanism. The kinetics of the dewetting is studied by monitoring the time evolution of the surface diffuse x-ray scattering intensity. We study the time evolution of fluctuations about the average surface structure by measuring the two-time x-ray intensity fluctuation correlation functions. Using these two-time correlation functions we quantify the crossover from early-time diffusive dynamics to hydrodynamics. The early diffusive regime satisfies dynamic universality. The two-time correlation functions also quantify the onset of hydrodynamic effects. The hydrodynamic regime is observed during the spinodal dewetting process as these interactions are not screened.

36 MATERIALS SCIENCE↗

On the Electret Effect in Polymer–Ferroelectric Piezoceramic Composites with Various Values of the Electronegativity of the Polymer Matrix and Piezophase Cations

The influence of the electronegativity of phases, which is controlled by composite crystallization under the conditions of the effect of the electric discharge and covalence of piezophase cations, on the formation mechanism of the stable electret effect is determined. The specific features of the formation of the electret effect in composites based on polyolefins (HDPE, PP), fluorine-containing polymers (F42), and ferroelectric piezoelectric ceramics of the family of lead zirconate–titanate (Pb(Zr,Ti)O{sub 3}) crystallized under conditions of the effect of electric discharge plasma, are revealed. A physical model of electret composites taking into account the role of homocharges and heterocharges formed in a composite by its dispersion with piezoceramic particles of various structures—rhombohedral, tetragonal, and heterogeneous—is proposed.

36 MATERIALS SCIENCE↗

Contaminant Cation Effect on Oxygen Transport through the Ionomers of Polymer Electrolyte Membrane Fuel Cells

We characterized the effects of cobalt (Co 2+ ) and other cation contaminants on the oxygen (O 2 ) transport properties of the PFSA ionomer used in polymer electrolyte membrane fuel cells (PEMFCs) and gained insight into the mechanisms by which contaminant cations inhibit O 2 transport. Such cations can be released by alloy catalysts and environmental conditions and pose a significant challenge to maintaining high current density performance with low platinum (Pt) loadings. We used a test cell capable of isolating the ionomer from the membrane electrode assembly (MEA), allowing for O 2 transport resistance (R O2 ) measurements using a limiting current technique. We contaminated ionomer membranes with Li + , Na + , Ni 2+ , Co 2+ , and Ce 3+ and found a general increase in R O2 for increased contamination levels and decreased water activity. In addition, our Co 2+ results indicated distinct concentration-dependent regimes. The other cation-form ionomers allowed us to separate the impacts of ion pair strength, multivalency, and reduced water uptake. We believe that these factors cause a more compressed hydrophilic domain and tortuous O 2 diffusion path, and a commensurate increase in R O2 . Lastly, we studied the impact of Co 2+ on an operating PEMFC and found an increase in R O2 consistent with the results of our isolated membrane tests.

25 ENERGY STORAGE↗

Interfacial Behavior of Polymers: Using Interfaces to Manipulate Polymers

The self-assembly of block copolymers into arrays of nanoscopic domains with areal densities approaching 10 terbit/in2 offer tremendous promise for the fabrication of ultrahigh density storage devices, batteries and other energy relevant devices. Interfacial interactions play a key role in dictating the orientation and ordering of these self-assembling materials. We have investigated the use of preferential and neutral solvents to overcome interfacial interactions and to rapid accelerate the dynamics of these materials, since the high molecular weight of the polymers significantly slows diffusion processes. Using a tailor-made chamber, we have introduced solvent vapor annealing (SVA) where solvent with a well-defined vapor pressures sells the copolymer film, enabling control over the solvent content in the film and, therefore, the thermodynamics governing the microphase separation of the copolymer, the interactions with the substrate and air interfaces and the dynamics. This tailor-made chamber also allows us to perform in situ grazing incidence x-ray scattering studies where the copolymer films can be characterized on the nanoscopic level over macroscopic distances. The methodologies developed in our laboratories are now used in numerous laboratories world-wide. We have found that arrays of block copolymer microdomains with perfect orientational order can be achieved over macroscopic areas using the SVA processes but the translational order is perturbed during the film drying process. As the copolymer film is swollen, the confinement of the film to the substrate introduces a frustration to the ordering of the microdomains. After equilibrium is achieved, when the swollen films are brought very close to the ordering transition, near perfect ordering is achieved. However, upon removal of the solvent, the confinement of the film to the substrate introduces translational disorder. We have investigated the influence of the rate of solvent removal and have found that most rapid solvent removal process drives the copolymer film to below its glass transition temperature, freezing in the lateral order. We have quantitatively described the ordering and the parameters influencing the disruption of the ordering in these studies. We have also used e-beam lithography to generate shallow trench patterns on planar surface where the topographic patterning provides an additional constraint on the self-assembly of the block copolymer. The pitches of the trenches were varied while the depth and the trench width of patterns were maintained by constant at 89 and 30nm, respectively. Unidirectional PS-b-PEO line patterns over large area on the shallow trench patterns were obtained by solvent vapor annealing. We extended the solvent annealing process to an in-line coating process using a mini-slot die coater developed in our laboratories. This coater uses minimal materials with operating parameters that can mimic actual industrial processing on a roll-to-roll line. Most important, with this mini-slot die coater, it could also characterize the structure of the film using grazing incidence x-ray scattering. Using the fundamental characterization of the ordering of the block copolymers, we could optimize the coating conditions to enhance lateral ordering of block copolymer in a well-defined manner. The structures produced in this process are directly transferable to flexible electronics where the arrays of block copolymer microdomains can be used for the fabrication of nanostructured components. We have also controlled the orientation of BCP microdomains at the air and substrate interfaces by manipulating the interfacial interactions with selective solvents. This has enabled us to generate nanoporous membranes where the size of the pores is dictated by the size of the bloc copolymer microdomains. We have produced robust nanoporous membranes that can tolerate high pressures and have high throughput using thick films of block copolymers. Exceptional size selectivity has been achieved. The membranes are tolerant against acid and base washing and can be prepared over large areas. These membranes are finding applications in a water-purification and separations processes.

36 MATERIALS SCIENCE↗