Time and temperature induced phase transformation in L‐isoleucine hydrochloride monohydrated crystal

Semi organic crystals have been intensively studied aiming applications in nonlinear optical (NLO). Such applicability requires crystals with both high quality and thermal stability, which make the full characterization of this material a topic issue. In this paper, single crystals of L‐isoleucine hydrochloride monohydrated (L‐Ile.H2O.HCl) was synthesized by slow evaporation technique and characterized by thermal analysis and X‐ray diffraction (XRD) measurements. XRD results at 298 K showed that the sample crystallize with the orthorhombic structure, and the lattice parameters obtained by Rietveld refinement were a = 5.873(3) Å, b = 24.814(4) Å, and c = 6.873(5) Å. Thermal analysis measurements shows four decomposition stages between 328 ‐480 K which were associated with loss of water by desolvation, loss crystallization water and decomposition of L‐Ile.HCl. XRD measurements as a function of temperature up to 428 K show an irreversible phase transformation. This transformation was obtained after 32 hours keeping the L‐Ile.HCl.H2O sample at 413 K. The analysis shows that phase transformation occurs due to water and chlorine losses without destroy the amino acid carbon chain and in the end of transformation only the precursor amino acid remains. L‐Ile.HCl.H2O present low thermal stability and the phase transformation is time and temperature dependent.     

Construction of metal–organic frameworks from 3-(6-oxo-6,9-dihydro-1H-purin-1-yl)propionate

A series of metal–organic frameworks built from a propionate-functionalized purine-containing ligand 3-(6-oxo-6,9-dihydro-1H-purin-1-yl)propanoic acid (H₂L), {[La(HL)₃(H₂O)₂]·2H₂O}_n (1), {[Ce(HL)₃(H₂O)₂]·4H₂O}_n (2), [Co(HL)₂(H₂O)₂]_n (3), {[Cd(L)(H₂O)]·0.5H₂O}_n (4) and {[Pb(HL)(C₂O₄)_0.5(H₂O)]·2H₂O}_n (5), was synthesized and characterized. Isostructural 1 and 2 have polymeric chain structures further linked into 3-D porous supramolecular frameworks with 1-D open channels through complicated interchain hydrogen bonding interactions. At 77 K and 1 bar, the dehydrated porous materials 1 and 2 show adsorption behaviors with maximum nitrogen uptakes of 14 and 23 mL g^?1, respectively. Complexes 3–5 are 2-D coordination polymers but have different topological structures. Metallohelicate 3 has (4,4) nets composed of left- and right-handed metal–organic helices sharing the common metal centers, but metallohelicate 4 possesses (4·8²) topology and 5 has 6³-topological structure. In 3 and 5, the polymeric layers are further assembled through regular interlayer hydrogen bonding interactions to form 3-D supramolecular frameworks. Additionally, the thermostabilities of 1–5 as well as the magnetism of 3 were also investigated.     

Simulated annealing‐based optimal control over tunneling process through SDWP and Eckart barrier: A momentum basis representation

For a reaction to proceed via tunneling mechanism, it is essential that the reactants will cross the potential barrier (E_P), where its initial energy (E₀) is below the potential barrier E_P. Tunneling probability τ is defined as the probability of having momentum higher than k_m, where . In the momentum basis representation, τ can be directly calculated by integrating from the limit k_m to infinity, where is the wave function in the momentum space. Instead of the continuous basis, if we chose momentum grid space, τ can be expressed as . Our target here is to increase this τ by applying a polychromatic field, so that the reaction rate can be enhanced. By applying Simulated Annealing technique we have designed some polychromatic electric fields, spatially symmetric and asymmetric type, which enhances the tunneling rate in symmetric double well system and Eckart barrier confined in an infinite well.     

Morphological change of crystalline polymer films by annealing: substrate‐ and heating/cooling‐rate‐dependent surface roughness

We study the morphological change of crystalline polymer films by annealing using atomic force microscope, X‐ray diffraction, and Fourier transform infrared spectroscopy techniques. As typical samples, we employ high‐density and low‐density polyethylene films prepared by the cast method. After annealing at 135 °C for 4 h, the surface roughness of polyethylene films by the atomic force microscope significantly increases, and the crystallite size by the X‐ray diffraction also shows some increase, while the Fourier transform infrared spectroscopy spectrum hardly exhibits any change. This can be well explained as a result of the growth of crystal structure by recrystallization during annealing. More interestingly, we find that the choice of the substrate and also the heating/cooling rates for annealing significantly influences the surface roughness of the films. Copyright © 2017 John Wiley & Sons, Ltd.     

Fiber-reinforced three-dimensional graphene aerogels for electrically conductive epoxy composites with enhanced mechanical properties

To enhance the mechanical properties of three-dimensional graphene aerogels with aramid fibers,graphene/organic fiber aerogels are prepared by chemical reduction of graphene oxide in the presence of organic fibers of poly(p-phenylene terephthalamide)(PPTA) and followed by freeze-drying. Thermal annealing of the composite aerogels at 1300 ° C is adopted not only to restore the conductivity of the reduced graphene oxide component but also to convert the insulating PPTA organic fibers to conductive carbon fibers by the carbonization. The resultant graphene/carbon fiber aerogels(GCFAs) exhibit high electrical conductivities and enhanced compressive properties, which are highly efficient in improving both mechanical and electrical performances of epoxy composites. Compared to those of neat epoxy, the compressive modulus, compressive strength and energy absorption of the electrically conductive GCFA/epoxy composite are significantly increased by 60%, 59% and 131%, respectively.     

Nanoparticle enabled thermal control of ions in liquid crystals

Typically, ionic species in thermotropic liquid crystals are nearly fully ionised. Therefore, the concentration of mobile ions practically does not depend on the temperature. Interestingly, the same liquid crystals doped with nanoparticles exhibit totally different behaviour. The concentration of mobile ions become temperature dependent. This paper reports the effects of the temperature on the concentration of ions in liquid crystal nanocolloids. Liquid crystals doped with both 100% pure and contaminated nanoparticles are considered. Regardless the ionic purity of nanodopants, the concentration of mobile ions in liquid crystal nanocolloids increases towards the saturation as their temperature goes up. The magnitude of this saturation level equals the initial concentration of ions in liquid crystals doped with 100% pure nanoparticles. The temperature induced release of ions by contaminated nanoparticles in liquid crystals increases the above-mentioned saturation level. While the dispersion of 100% pure nanoparticles in liquid crystals leads to the temperature-dependent purification only, the use of contaminated nanoparticles results in the temperature-driven switching between the purification and contamination regimes enabling thermal control of ions.     

圆柱基体热障涂层制备工艺中的残余应力分析

由于基体和热障涂层各层材料的热膨胀系数不同,在温度变化时各部分变形大小也不同,从而导致涂层内部产生残余应力。本文利用过盈配合模型求解圆柱形基体上热障涂层的残余应力,计算了涂层的厚度、弹性模量和热膨胀系数对残余应力的影响,并从应力角度探讨热障涂层的剥落失效。     

Forced convection of gaseous slip-flow in porous micro-channels under Local Thermal Non-Equilibrium conditions

Steady laminar forced convection gaseous slip-flow through parallel-plates micro-channel filled with porous medium under Local Thermal Non-Equilibrium (LTNE) condition is studied numerically. We consider incompressible Newtonian gas flow, which is hydrodynamically fully developed while thermally is developing. The Darcy–Brinkman–Forchheimer model embedded in the Navier–Stokes equations is used to model the flow within the porous domain. The present study reports the effect of several operating parameters on velocity slip and temperature jump at the wall. Mainly, the current study demonstrates the effects of: Knudsen number (Kn), Darcy number (Da), Forchheimer number (Γ), Peclet number (Pe), Biot number (Bi), and effective thermal conductivity ratio (K _R) on velocity slip and temperature jump at the wall. Results are given in terms of skin friction (C _f Re ^*) and Nusselt number (Nu). It is found that the skin friction: (1) increases as Darcy number increases; (2) decreases as Forchheimer number or Knudsen number increases. Heat transfer is found to (1) decreases as the Knudsen number, Forchheimer number, or K _R increases; (2) increases as the Peclet number, Darcy number, or Biot number increases.     

Numerical Analysis of the Influence of Thermal Stresses on the Nonlinear Thermomolecular Pressure Difference Effect

On the basis of a numerical analysis of the non-Navier-Stokes gas-dynamic equations for slow non-isothermal gas flows, the nonlinear thermomolecular pressure difference effect due to a large temperature gradient along the lateral surface of a capillary is investigated. It is shown that the magnitude of the effect is substantially different from the values calculated using the Navier-Stokes equations. For two models of molecular interaction (Maxwell molecules and hard spheres), the possibility of a quasi-one-dimensional interpretation of the effect for experimental estimation purposes is demonstrated. The solutions of the relaxation kinetic equation for flow in a plane capillary at small Knudsen numbers and the gas-dynamic equations for slow non-isothermal flows are compared and the range of their applicability is estimated.