Simulating ion clustering in potassium thiocyanate aqueous solutions with various ion-water models

Using a molecular dynamics simulation technique,we compared several commonly used ion-water models to describe the microscopic structures and dynamics in KSCN aqueous solutions.Results are compared with observations of femtosecond infrared vibrational-energy transfer and anisotropy measurements.The Jorgensen/TIP4P model is found to provide the best reproduction of clustering properties such as percentage of clustered ions,cluster-size distribution,concentration dependence of the water,and ion-rotation time constants.     

Synthesis and selective recognition toward zinc ion of chiral poly(imine‐triazole)

A novel AB type of clickable monomer, (S)‐2‐[(2‐azido‐1‐phenylethylimino)methyl]‐5‐propargyloxyphenol (AMPP) was designed and polymerized to yield a class of main‐chain chiral poly(imine‐triazole)s through the metal‐free click reaction. With the thermally induced polymerization, the desired polytriazoles can be easily prepared in high yields by a stepwise heating‐up process and have the number‐average molecular masses ranging from 5.1 × 10³ to 58.1 × 10³ (polydispersity indices = 1.38?1.68). The polymers were characterized by Fourier Transform Infrared spectroscopy (FTIR), ¹H Nuclear Magnetic Resonance (NMR), and gel permeation chromatography, and their optical properties were studied by fluorescence and circular dichroism (CD) spectroscopies. As a chemosensor, these polymers exhibited a selective “turn‐on” fluorescence enhancement response toward Zn²⁺ ion over other cations such as Na⁺, K⁺, Mg²⁺, Ca²⁺, Ag⁺, Pb²⁺, Cd²⁺, Hg²⁺, Mn²⁺, and Ni²⁺ in dimethyl sulfoxide. However, the Zn²⁺‐induced fluorescence signal was subject to serious interference by Al³⁺, Cu²⁺, Cr³⁺, and Fe³⁺ ions. Interestingly, the chiral polymer showed distinctive changes in the CD spectra on complexation with Zn²⁺, which allowed for the discrimination of this ion in the presence of other species tested including those interfering ions observed in the fluorescent detection. © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2014 , 52, 2248–2257     

Lithium difluoro(oxalato)borate as an additive to suppress the aluminum corrosion in lithium bis(fluorosulfony)imide-based nonaqueous carbonate electrolyte

Journal of Solid State Electrochemistry - Lithium bis(fluorosulfony)imide (LiFSI) is a promising alternative lithium salt to replace lithium hexafluorophosphate (LiPF6) due to its high conductivity...     

Modification of hydrophilic channels in Nafion membranes by DMBA: Mechanism and effects on proton conductivity

Modification of proton conductive channels (PCCs) in Nafion has been achieved with the assistance of 3, 4‐dimethylbenzaldehyde (DMBA). During annealing, ionic clusters develop from small isolated spheres (1.72 nm) to wide continuous channels (5.15 nm), and the crystallinity of Nafion/DMBA membranes is also improved from 17% to 32% as shown by X‐ray diffraction. Molecular dynamic simulation reveals that hydrogen bonding and hydrophobic interaction between DMBA and Nafion work synergistically to achieve better phase separation. The morphology–property relationship shows that, versus various PCCs width, the corresponding proton conductivities vary greatly from 0.079 to 0.139 S/cm at 80 °C. By carefully tuning the width of PCCs, the proton conductivity shows an improvement of 22–34% as compared with pristine Nafion. A significant enhancement on the maximum power density is achieved for the membrane electrode assembly on Nafion/DMBA‐8h (as high as 1018 mW/cm^?2), yielding an enhancement of 39% on pristine Nafion‐8h (730 mW/cm^?2). © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2014 52, 1107–1117     

Quantum Windowed Fourier Transform and its Application to Quantum Signal Processing

International Journal of Theoretical Physics - In classical information processing, the windowed Fourier transform (WFT), or short-time Fourier transform, which is a variant of the Fourier...     

Recyclable MoO3 nanobelts for photocatalytic degradation of Rhodamine B by near infrared irradiation

Molybdenum trioxide (MoO₃) represented an excellent photocatalytic performance with many applications, including degradation of organic contaminants and splitting of water. This paper presented a new route to synthesize MoO₃ nanobelts with high aspect ratios and crystallinity by a hydrothermal technique. This work showed that the as-synthesized nanobelts exhibited strong photocatalytic activity to degrade an organic dye of Rhodamine B (RhB) in aqueous solution under the exposure of the light source in the near infrared wavelength range, significantly improving the photocatalytic activity of the nanobelts. The results also showed that for a small concentration of RhB at 7.5 mg/L a complete photodegradation (for a given MoO₃ nanobelts quantity of 0.1 g) can be reached after exposing for 60 min. For all concentrations of the RhB solution, the photodegradation exhibited an exponential dependence on the exposure time followed by a sudden shutdown, but no complete photodegradation can be reached. Also, the residual quantity of RhB in solution after the photocatalytic reaction was determined by the initial RhB concentration. The photocatalytic degradation can be interpreted by the pseudo–first-order equation for the absorption of liquid/solid based on solid capacity; thus, photocatalytic degradation can be attributed to the interaction between the photoexcited electrons in the substrate and the antibonding orbital of the RhB in solution. The sudden shutdown was due to the inability of the photoexcited electrons in the substrate hopping to the antibonding orbital of RhB in the presence of the RhB intermediate products from the degraded RhB. In addition, this work showed that the photocatalytic reaction can be recovered after a thermal treatment of postreacted MoO₃ nanobelts, enhancing the utilization efficiency of the catalysis.     

Permanent antimicrobial silicone rubber based on bonding guanidine polymers

Recently, silicone rubber (VMQ) was extensively used in household articles and medical devices. To develop a kind of safe and long‐term antimicrobial VMQ was of great significance. In this work, a kind of vinyl‐contained polyhexamethylene guanidine hydrochloride (VPHMG) was synthesized and used as antimicrobial additive for VMQ. With the increasing of VPHMG addition, the mechanical properties and antimicrobial properties of VMQ‐VPHMG were significantly improved. In particular, the antimicrobial rates against Escherichia coli and Staphylococcus aureus were higher than 99.99% as for 4 wt% of VPHMG addition. Moreover, the surface concentration of VPHMG as well as the antimicrobial rates revealed almost unchanged after being extracted by water and methanol. All the results indicated the vinyl‐contained VPHMG vulcanization and therefore provided the permanent antimicrobial performance for VMQ.     

Two alternating direction implicit spectral methods for two-dimensional distributed-order differential equation

Numerical Algorithms - In this paper, two alternating direction implicit Galerkin-Legendre spectral methods for distributed-order differential equation in two-dimensional space are developed. It is...     

Going Off the Grid: Iterative Model Selection for Biclustered Matrix Completion

We consider the problem of performing matrix completion with side information on row-by-row and column-by-column similarities. We build upon recent proposals for matrix estimation with smoothness constraints with respect to row and column graphs. We present a novel iterative procedure for directly minimizing an information criterion to select an appropriate amount of row and column smoothing, namely, to perform model selection. We also discuss how to exploit the special structure of the problem to scale up the estimation and model selection procedure via the Hutchinson estimator, combined with a stochastic Quasi-Newton approach. Supplementary material for this article is available online.