Microphase Separation of Phenylene Oligomers with Polymeric Side Chains: A Dissipative Particle Dynamics Study

The microphase‐separated morphologies of p‐phenylene oligomers with POx, PCL, PS, and PEO side chains are studied using DPD simulations. It is shown that the microphase‐separated morphologies depend significantly on the degree of chemical incompatibility between the components as indicated by the Flory‐Huggins interaction parameters. The good agreement of the microphase separated morphologies as simulated by DPD with the experimentally determined thin film morphologies suggests that DPD can produce convincing morphological information at the nanoscale. The results show that grafting of polymeric side chains can be an important tool to control the morphology of polymers with a rigid backbone.

     

Synthesis,Crystal Structure and Thermal Properties of <Emphasis Type="Italic">N</Emphasis>-Acetyl-3-(2-furyl)-5-ferrocenyl-2-pyrazoline and <Emphasis Type="Italic">N</Emphasis>-Acetyl-3-(2-thienyl)-5-ferrocenyl-2-pyrazoline

Abstract  

Two novel ferrocenyl substituted N-acetyl-2-pyrazolines, N-acetyl-3-(2-furyl)-5-ferrocenyl-2-pyrazoline (3) and N-acetyl-3-(2-thienyl)-5-ferrocenyl-2-pyrazoline (4), have been synthesized and characterized by FTIR, ¹H-NMR, ¹³C-NMR techniques, elemental analysis and X-ray structure analysis. Thermal properties of these compounds have been determined by TGA, DTA and DSC analysis. Compound 3 (C₁₉H₁₈N₂O₂Fe) crystallizes in the monoclinic space group P21/c and Z = 4, with a = 8.6970(4) ?, b = 18.4725(9) ?, c = 11.0041(5) ?, β = 110.942(3)°. Compound 4 (C₁₉H₁₈N₂OSFe) crystallizes in the orthorhombic space group Fdd2 and Z = 16, with a = 84.242(2) ?, b = 13.5416(5) ?, c = 5.9405(2) ?, β = 90°. In terms of crystal packing, each compound shows different molecular arrangement, which are stabilized by C–H···O intermolecular weak hydrogen bonds, and/or C–H···π interactions.     

Facile,single-pot preparation of nanoporous SiO2 particles (carrier) with AgNPs at core and crust for controlled disinfectant release

This study demonstrates a novel, facile and one-pot approach to synthesize silica nanoparticles with silver at core and crust (SiNP-AgCC). A modified Stöber method was used to make SiNP-AgCC. A significant reduction in the size of SiO₂ nanoparticles was seen, with 2–5 nm AgNPs being uniformly distributed on the surface and 10–20 nm AgNPs in the center. A typical mesoporous SiO₂ particle (SiNP) produced using the Stöber method was transformed to nanoporous SiO₂ by this modified Stöber method. Nanoporous SiO₂ particles with silver in the center are advantageous for slow and consistent Ag⁺ release, which was confirmed by Ag⁺ ion release test. Antibacterial activities of the samples were tested to evaluate the disinfection performance of the samples on gram-negative bacteria (Escherichia coli) using disk diffusion and the LB-agar method. SiNP-AgCC showed prolonged silver release for more than 20 days and improved antibacterial properties even after five days of incubation.     

Quantum-mechanically induced asymmetry in the phase diagrams of spin-glass systems

The spin-1/2 quantum Heisenberg spin-glass system is studied in all spatial dimensions d by renormalization-group theory. Strongly asymmetric phase diagrams in temperature and antiferromagnetic bond probability p are obtained in dimensions d>or=3. The asymmetry at high temperatures approaching the pure ferromagnetic and antiferromagnetic systems disappears as d is increased. However, the asymmetry at low but finite temperatures remains in all dimensions, with the antiferromagnetic phase receding from the ferromagnetic phase. A finite-temperature second-order phase boundary directly between the ferromagnetic and antiferromagnetic phases occurs in d>or=6, resulting in a new multicritical point. In d=3, 4, 5, a paramagnetic phase reaching zero temperature intervenes asymmetrically between the ferromagnetic and reentrant antiferromagnetic phases. There is no spin-glass phase in any dimension.     

Finite-Size Scaling Analysis of a Three-Dimensional Blume--Capel Model in the Presence of External Magnetic Field

The Blume-Capel model in the presence of external magnetic field H has been simulated using a cellular automaton algorithm improved from the Creutz cellular automaton in three-dimension lattice. The field critical exponent 5 is estimated using the power law relations and the finite size scaling functions for the magnetization and the susceptibility in the range -0.1≤ h = H/J ≤0. The estimated value of the field critical exponent 5 is in good agreement with the universal value （δ = 5） in three dimensions. The simulations are carried out on a simple cubic lattice under periodic boundary conditions.     

A route toward multifunctional polyurethanes using triple click reactions

The aliphatic polyurethane with pendant alkyne, perfluorophenyl, and anthracene moieties (PU‐anthracene) was prepared from polycondensation of anthracene, alkyne, and perfluorophenyl functional‐diols with hexamethylenediisocyanate in the presence of dibutyltindilaurate (DBTL) in CH₂Cl₂ at room temperature for 10 days. Thereafter, the PU‐(anthracene‐co‐alkyne‐co‐perfluorophenyl) (M_n,GPC = 15,400 g/mol, M_w/M_n= 1.37, relative to PS standards) was sequentially clicked with benzyl azide, octylamine, and 4‐(2‐hydroxyethyl)?10‐oxa‐4‐azatricyclo[5.2.1.02,6]dec‐8‐ene‐3,5‐dione (adduct alcohol) via copper‐catalyzed azide‐alkyne cycloaddition, active ester substitution and Diels–Alder reactions, respectively, to finally yield PU‐(hydroxyl‐co‐benzyltriazole‐co‐octylamine). The PUs were characterized using ¹H NMR, GPC, and DSC. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2016 , 54, 480–486     

Error Estimates for the Numerical Approximation of a Semilinear Elliptic Control Problem

We study the numerical approximation of distributed nonlinear optimal control problems governed by semilinear elliptic partial differential equations with pointwise constraints on the control. Our main result are error estimates for optimal controls in the maximum norm. Characterization results are stated for optimal and discretized optimal control. Moreover, the uniform convergence of discretized controls to optimal controls is proven under natural assumptions.     

Investigation of sub-Doppler cooling effects in a cesium magneto-optical trap

We present an investigation of sub-Doppler effects in a cesium magneto-optical trap. First, a simple one-dimensional theoretical model of the trap is developed for aJ _g = 1 J _e = 2 transition. This model predicts the size of the trapped atom cloud and temperature as a function of laser intensity and detuning. In the limit of small magnetic field gradients, the trap temperature is found to be equal to the molasses temperature and a minimum size for the trap is calculated. We then describe several experiments performed in a three-dimensional cesium trap to measure the trap parameters, spring constant, friction coefficient, temperature and density. Whilst the temperature of the trapped atoms is found to be equal to the molasses temperature, in agreement with theory, the trap spring constant is found to be two orders of magnitude smaller than the one-dimensional prediction, a value close to that predicted by Doppler models. The maximum density is found to be on the order of 10¹² atoms/cm³ or one atom per optical wavelength on average. When the number of trapped atoms becomes large, the temperature begins to increase dramatically. This excess temperature depends in a very simple way on the atom number, laser intensity and detuning, suggesting that its origin lies in multiple photon scattering within the trap.     

Thermosensitive poly(N-isopropylacrylamide-co-acrylamide) hydrogels: Synthesis, swelling and interaction with ionic surfactants

Thermosensitive hydrogels were prepared by free-radical polymerization in aqueous solution from N-isopropylacrylamide (NIPA) and acrylamide (AAm) monomers. N,N-Methylenebis(acrylamide) (MBAAm) was used as a crosslinker. A kinetic study of the absorption determined the transport mechanism. The diffusion coefficients of these hydrogels were calculated for the Fickian mechanism. It was shown that the swelling behavior of the P(NIPA-co-AAm) hydrogels can be controlled by changing the amount of MBAAm. The swelling equilibrium of the P(NIPA-co-AAm) hydrogels was also investigated as a function of temperature in aqueous solutions of the anionic surfactant sodium dodecyl sulfate (SDS) and the cationic surfactant dodecyltrimethylammonium bromide (DTAB). In SDS and DTAB solutions, the equilibrium swelling ratio of the hydrogels increased, this is ascribed to the conversion of non-ionic P(NIPA-co-AAm) hydrogel into polyelectrolyte hydrogels due to binding of surfactant molecules through the hydrophobic interaction. Additionally, the amount of free SDS and DTAB ions was measured at different temperatures by a conductometric method, it was found that the electric conductivity of the P(NIPA-co-AAm)—surfactant systems depended strongly on both the type and concentration of surfactant solutions.