MD-DFT Calculations on Dissociative Absorption Configurations of FOX-7 on (001)- and (101)-Oriented Crystalline Parylene Protective Membranes.

Crystalline poly-para-xylylene (parylene) has the potential for use as a protective membrane to delay the nucleation of explosives by separating the explosives and their decomposition products to decrease the explosive sensitivity. Here, molecular dynamics (MD) and density functional theory (DFT) techniques were used to calculate the dissociative adsorption configurations of 1,1-diamino-2,2-dinitroethylene (FOX-7) on (001)- and (101)-oriented crystalline parylene membranes. Based on the results of the calculations, this work demonstrates that the -NO-π electrostatic interactions are the dominant passivation mechanism of FOX-7 on these oriented surfaces.

Effect of Siderophore DFOB on U(VI) Adsorption to Clay Mineral and Its Subsequent Reduction by an Iron-Reducing Bacterium.

Uranium mining and nuclear fuel production have led to significant U contamination. Past studies have focused on the bioreduction of soluble U(VI) to insoluble U(IV) as a remediation method. However, U(IV) is susceptible to reoxidation and remobilization when conditions change.

Research on Data Fusion Scheme for Wireless Sensor Networks with Combined Improved LEACH and Compressed Sensing.

There are a lot of redundant data in wireless sensor networks (WSNs). If these redundant data are processed and transmitted, the node energy consumption will be too fast and will affect the overall lifetime of the network. Data fusion technology compresses the sampled data to eliminate redundancy, which can effectively reduce the amount of data sent by the node and prolong the lifetime of the network.

Capric Acid Hybridizing Fly Ash and Carbon Nanotubes as a Novel Shape-Stabilized Phase Change Material for Thermal Energy Storage.

Capric acid (CA) is one of the most promising phase change materials to be used in reducing the energy consumption of buildings due to its suitable phase change temperature and high latent heat. In this paper, a novel shape-stabilized phase change material (SSPCM) is fabricated by "hazardous waste" fly ash (FA) via simple impregnation method along with CA and carbon nanotubes (CNTs). In this composite, raw FA without any modification serves as the carrier matrix to improve structural strength and overcome the drawback of the leakage of liquid CA.

Two-Dimensional Layered Zinc Silicate Nanosheets with Excellent Photocatalytic Performance for Organic Pollutant Degradation and CO Conversion.

Two-dimensional (2D) photocatalysts are highly attractive for their great potential in environmental remediation and energy conversion. Herein, we report a novel layered zinc silicate (LZS) photocatalyst synthesized by a liquid-phase epitaxial growth route using silica derived from vermiculite, a layered silicate clay mineral, as both the lattice-matched substrate and Si source. The epitaxial growth of LZS is limited in the 2D directions, thus generating the vermiculite-type crystal structure and ultrathin nanosheet morphology with thicknesses of 8-15 nm and a lateral size of about 200 nm.

Selective adsorption of uranyl and potentially toxic metal ions at the core-shell MFeO-TiO (M=Mn, Fe, Zn, Co, or Ni) nanoparticles.

Potentially toxic metal ions (X: Rb, Sr, Cr, Mn, Ni, Zn, Cd) usually coexist with uranyl (UO), which will have a great influence on the selective adsorption process. Here, the core-shell MFeO-TiO (M = Mn, Fe, Zn, Co, or Ni) nanoparticles were synthesized and assessed as new selective adsorbents. The results reveal that TiO(101) preferentially grows along the MFeO(311)/(111) orientation.

Photovoltage response of (XZn)FeO-BiFeO (X=Mg, Mn or Ni) interfaces for highly selective Cr, Cd, Co and Pb ions detection.

High-photostability fluorescent (XZn)FeO (X=Mg, Mn or Ni) embedded in BiFeO spinel-perovskite nanocomposites were successfully fabricated via a novel bio-induced phase transfer method using shewanella oneidensis MR-1. These nanocomposites have the near-infrared fluorescence response (XZn or Fe)-O-O-(Bi) interfaces (785/832nm), and the (XZn)FeO/BiFeO lattices with high/low potentials (572.15-808.

Molecular Aggregation in Binary Mixtures of Pyrrolidine, N-Methylpyrrolidine, Piperidine, and N-Methylpiperidine with Water: Thermodynamic, SANS, and Theoretical Studies.

Piperidine and N-methylpiperidine hydrates aggregate in liquid aqueous solutions due to hydrogen bonds between hydration water molecules. No such effects occur in the mixtures of the amines with methanol, that supports the idea of active role of water solvent in the aggregation. However, the question of contributions in thermodynamic functions due to specific interactions, van der Waals forces, and the size and shape of the molecules remains open.

Enhanced Photovoltage Response of Hematite-X-Ferrite Interfaces (X = Cr, Mn, Co, or Ni).

High-fluorescent p-X-ferrites (XFeO; XFO; X = Fe, Cr, Mn, Co, or Ni) embedded in n-hematite (FeO) surfaces were successfully fabricated via a facile bio-approach using Shewanella oneidensis MR-1. The results revealed that the X ions with high/low work functions modify the unpaired spin Fe-O orbitals in the XFeO lattices to become localized paired spin orbitals at the bottom of conduction band, separating the photovoltage response signals (73.36~455.

Mechanism of Fluorescence Enhancement of Biosynthesized XFeO-BiFeO (X = Cr, Mn, Co, or Ni) Membranes.

Ferrites-bismuth ferrite is an intriguing option for medical diagnostic imaging device due to its magnetoelectric and enhanced near-infrared fluorescent properties. However, the embedded XFO nanoparticles are randomly located on the BFO membranes, making implementation in devices difficult. To overcome this, we present a facile bio-approach to produce XFeO-BiFeO (XFO-BFO) (X = Cr, Mn, Co, or Ni) membranes using Shewanella oneidensis MR-1.

DFT and two-dimensional correlation analysis methods for evaluating the Pu(3+)-Pu(4+) electronic transition of plutonium-doped zircon.

Understanding how plutonium (Pu) doping affects the crystalline zircon structure is very important for risk management. However, so far, there have been only a very limited number of reports of the quantitative simulation of the effects of the Pu charge and concentration on the phase transition. In this study, we used density functional theory (DFT), virtual crystal approximation (VCA), and two-dimensional correlation analysis (2D-CA) techniques to calculate the origins of the structural and electronic transitions of Zr1-cPucSiO4 over a wide range of Pu doping concentrations (c=0-10mol%).