Suppressing the environmental dependence of the open‐circuit voltage in inverted polymer solar cells through a radical polymer anodic modifier

Developing stable, readily‐synthesized, and solution‐processable transparent conducting polymers for interfacial modifying layers in organic photovoltaic (OPV) devices has become of great importance. Here, the radical polymer, poly(2,2,6,6‐tetramethylpiperidinyloxy methacrylate (PTMA), is shown to not affect the absorption of the well‐studied poly(3‐hexylthiophene) (P3HT) and [6,6]‐phenyl‐C₆₁‐butyric acid methyl ester (PCBM) active layer when incorporated into inverted OPV devices, as it is highly transparent in the visible spectrum due to the non‐conjugated nature of the PTMA backbone. The inclusion of this radical polymer as an anode‐modifying layer enhanced the open‐circuit voltage and short‐circuit current density values over devices that did not contain an anodic modifier. Importantly, devices fabricated with the PTMA interlayer had performance metrics that were time‐independent over the entire course of multiples days of testing after exposing the OPV devices to ambient conditions. Furthermore, these high performance values were independent of the metal used as the top electrode contact in the inverted OPV devices. © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2015 , 53, 311–316     

Deep desulfurization by oxidation using an active ionic liquid‐supported Zr metal–organic framework as catalyst

In this study, a Zr metal–organic framework (UIO‐66) was synthesized with zirconium tetrachloride and terephthalic acid using the solvent method. Then various masses of 1‐methylimidazolium‐3‐propylsulfonate hydrosulfate (PSMIMHSO₄) were supported on the UIO‐66 as catalysts, which were used for catalytic oxidative desulfurization. Sulfur removal using 400 mg of 40% PSMIMHSO₄ supported on the UIO‐66 of greater than 94% was obtained at 313 K for 20 min with an O/S molar ratio of 7:1. The results obtained in this work could provide useful information for the design of water‐stable metal–organic frameworks with permanent porosity in applications of catalytic oxidative desulfurization. Copyright © 2014 John Wiley & Sons, Ltd.     

Rational design of methacrylate monomers containing oxadiazole moieties for single‐layer organic light emitting devices

Methacrylate derived monomers functionalized with pendant oxadiazole moieties were synthesized and copolymerized with carbazole containing monomers to form polymers with electron and hole transporting fragments in the same molecule. Substituents on the oxidazole moiety were varied with the purpose of bandgap tuning and performance optimization when employed in single‐layer organic light emitting devices (OLED). Quantum mechanical calculations of the HOMO‐LUMO levels of the oxidazole derivatives were used to down‐select promising candidates for chemical synthesis and testing in single‐layer OLEDs. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2015 , 53, 1663–1673     

Metal–Organic Framework/PVDF Composite Membranes with High H2 Permselectivity Synthesized by Ammoniation

Herein we report a new ammoniation‐based chemical modification strategy for synthesis of continuous and uniform metal–organic framework (MOF)/polyvinylidene fluoride (PVDF) membranes with attractive performance. Ammoniation can promote the support PVDF membrane to produce amino groups, form a nanoparticle structure, and be well cross‐linked; therefore, the high‐density heterogeneous nucleation sites for MOFs growth were provided and the thermal stability and chemical resistance of composite membranes can be greatly improved. The high‐quality layers of representative Cu‐BTC and ZIF‐8 were synthesized on the chemically modified PVDF membranes. By ammoniation, ZIF‐7 can even be grown under harsh synthetic conditions such as in DMF precursor solutions at 403 K. The fabricated MOF/PVDF composite membranes with excellent hollow fiber structures and enhanced structural stability exhibited high H₂ permselectivities for H₂/CO₂ and H₂/N₂.     

Continuous‐Flow Microwave Synthesis of Metal–Organic Frameworks: A Highly Efficient Method for Large‐Scale Production

Metal–organic frameworks are having a tremendous impact on novel strategic applications, with prospective employment in industrially relevant processes. The development of such processes is strictly dependent on the ability to generate materials with high yield efficiency and production rate. We report a versatile and highly efficient method for synthesis of metal–organic frameworks in large quantities using continuous flow processing under microwave irradiation. Benchmark materials such as UiO‐66, MIL‐53(Al), and HKUST‐1 were obtained with remarkable mass, space–time yields, and often using stoichiometric amounts of reactants. In the case of UiO‐66 and MIL‐53(Al), we attained unprecedented space–time yields far greater than those reported previously. All of the syntheses were successfully extended to multi‐gram high quality products in a matter of minutes, proving the effectiveness of continuous flow microwave technology for the large scale production of metal–organic frameworks.     

Molecular dynamics simulation of poly(3‐hexylthiophene) helical structure In Vacuo and in amorphous polymer surrounding

The stability of poly(3‐hexylthiophene) (P3HT) helical structure has been investigated in vacuo and in amorphous polymer surrounding via molecular dynamics‐based simulations at temperatures below and above the P3HT melting point. The results show that the helical chain remains stable at room temperature both in vacuo and in amorphous surrounding, and promptly loses its structure at elevated temperatures. However, the amorphous surrounding inhibits the destruction of the helix at higher temperatures. In addition, it is shown that the electrostatic interactions do not significantly affect the stability of the helical structure. © 2016 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2016 , 54, 2448–2456     

Redox-Guest-Induced Multimode Photoluminescence Switch for Sequential Logic Gates in a Photoactive Coordination Cage

Molecular or supramolecular level photoluminescence (PL) modulation combining chemical and photonic input/output signals together in an integrated system can provide potential high-density data memorizing and process functions intended for miniaturized devices and machines. Herein, a PL-responsive supramolecular coordination cage has been demonstrated for complex interactions with redox-active guests. PL signals of the cage can be switched and modulated by adding or retracting Fc derivatives or converting TTF into different oxidation states through chemical or photochemical pathways. As a result, reversible or stepwise PL responses are displayed by these host–guest systems because of the occurrence of photoinduced electron-transfer (PET) or fluorescence resonance energy transfer (FREnT) processes, providing unique nanodevice models bearing off/on logic gates or memristor-like sequential memory and Boolean operation functions.     

Surface modulated hierarchical graphene film via sulfur and phosphorus dual-doping for high performance flexible supercapacitors

The steam-assistant heteroatoms of sulfur and phosphorus dual-doped graphene film fabricated via an ice-template and thermal-activation approach demonstrates an excellent pseudocapacitive behavior in flexible electrochemical capacitors.     

Beyond direct simulation Monte Carlo (DSMC) modelling of collision environments

ABSTRACT

Direct simulation Monte Carlo (DSMC) models have been successfully adopted and adapted to describe gas flows in a wide range of environments since the method was first introduced by Bird in the 1960s. We propose a new approach to modelling collisions between gas-phase particles in this work – operating in a similar way to the DSMC model, but with one key difference. Particles move in a mean field, generated by all previously propagated particles, which removes the requirement that all particles be propagated simultaneously. This yields a significant reduction in computation effort and lends itself to applications for which DSMC becomes intractable, such as when a species of interest is only a minor component of a large gas mixture.     

Light-induced interaction between graphene and magnetic film in a cavity

An interaction mechanism between graphene and magnetic film in cavity is presented in this work. The pseudospin in graphene can indirectly interact with the spins in magnetic film by the media of a circularly polarized photons under the conditions of high temperature and intense laser field. The interaction energy as well as the average values of pseudospin and spin components are calculated according to a generating functional approach. This interaction mechanism provides a scheme of detecting the pseudospin polarization effect.