Different kinds of transcrystallinity developed from glass fiber/isotactic polypropylene/β‐nucleation agents composite by microinjection molding

This study aims to investigate the interfacial crystallization between glass fiber (GF) and polypropylene (PP) by micro‐injection molding. Three different kinds of transcrystallinity (TC) were formed at different conditions by different formation mechanisms. The virgin GF could form the TC by aligning the adjacent molecules to parallel with the GF surface, while the modified GF (M‐GF) could induce the TC directly on its surface. Furthermore, the M‐GF reduced the number of nano‐voids between the GF and iPP, characterized by X‐ray scattering technique. When β‐nucleation agents (β‐NA) were added, a novel net‐coating layer was first discovered on the M‐GF surface. This structure may be caused by the self‐organization of β‐NA and leads to some unique intensity streaks in SAXS patterns. Based on the experimental results, a schematic model was proposed. Copyright © 2016 John Wiley & Sons, Ltd.     

Novel polyimides with p-nitrophenyl pendant groups. Synthesis and characterization

Polyimides derived from a new dianhydride with p-nitrophenyl pendant groups have been synthesized and their properties compared with those of a reference series, without side groups. The polymers were obtained by combination of the novel monomer with aromatic diamines, in a two-step procedure that involved the synthesis of poly(amic acid) or poly(amic silyl ester) intermediates and the cyclization of them to polyimides by thermal treatment. The introduction of the polar nitro groups caused significant increase of the T_gs. On the contrary, the thermal stability was reduced because of the breakdown of C_Ar—NO₂ linkages around 400^oC. A slight decrease in mechanical properties was observed, due to the bulkiness of the side groups, that also produced an important decrease in the strength of the β relaxation, as determined by dynamic mechanical analysis. The solubility of the current polyimides in organic solvents was as poor as that of the parent unsubstituted polymers. © 1999 John Wiley & Sons, Inc. J Polym Sci A: Polym Chem 37: 3377–3384, 1999     

Aromatic polyamides and polyimides derived from 3,3′-diaminobiphenyl: Synthesis,characterization, and molecular simulation study

In this article a new synthesis of 3,3′-diaminobiphenyl (3,3′-DABP) is described, along with the preparation and characterization of polyamides and polyimides based on it. Reactivity of this monomer was calculated by a molecular simulation study, using ab initio quantum-mechanical methods. Terephthaloyl and isophthaloyl chloride were used for the synthesis of polyamides, while 3,3′,4,4′-biphenylenetetracarboxylic acid dianhydride and 4,4′-(hexafluoroisopropylidene) diphthalic anhydride were used for the synthesis of polyimides. Medium to high molecular weight polymers were attained, with inherent viscosities near or higher than 1.0 dL/g, the solubility of the 3,3′-DABP polymers was much better than that of the homologous polymers from benzidine (4,4′-DABP), the glass-transition temperatures were lower, by about 40°C, and the thermal resistance, as measured by thermogravimetry, was virtually the same. Amorphous films, made from cast polymer solutions, showed excellent mechanical properties, comparable to conventional aromatic polyamides and polyimides. Theoretical calculations demonstrated that the radius of giration, end-to-end distance and density of poly(3,3′-DABP-isophthalamide) were lower than those of poly(4,4′-DABP-isophthalamide), as a consequence of the chain folding induced in the backbone by the m-substitution in 3,3′-DABP. © 1999 John Wiley & Sons, Inc. J Polym Sci A: Polym Chem 37: 4646–4655, 1999     

Effective generation of molecular cavities in polarizable continuum model by DefPol procedure

A new computational strategy for the building of molecular cavities (named DefPol) has been linked to the most recent implementation of the polarizable continuum model (PCM) for the representation of solvent effects on physicochemical properties of large molecules. Free energies, analytical gradients, and Hessians can be computed in this framework in the rigid cavity approximation. Coupling DefPol cavities with a number of other recent improvements of the standard algorithm (e.g., effective use of symmetry, iterative procedures with linear scaling) significantly enlarges the dimensions of systems amenable to refined computations and strongly reduces the gap between computations for isolated molecules and in solution. © 1999 John Wiley & Sons, Inc. J Comput Chem 20: 1693–1701, 1999     

Damage created by high-current-density implants of phosphorus into 〈100〉 and 〈111〉 silicon wafers

The damage left by high-current-density, 9 A/cm², implants of 120 keV phosphorus into 100 and 111 silicon oriented substrates was investigated as a function of the fluence in the range 4×10¹⁵–1.5×10¹⁶/cm². The samples were analyzed by 2 MeV He⁺ channeling and transmission electron microscopy. Initially a buried amorphous layer forms at low fluences until the wafer temperature saturates at 450 °C at a fluence of 4.5×10¹⁵/cm². As the fluence is further increased ion-assisted regrowth of this initial buried amorphous layer takes place and is 2 to 2.5 times faster (with respect to ion fluence) for 100 substrates than for 111 substrates. At higher fluences, most of the residual damage is located at a depth equal to the sum of the projected range and of the straggling. In the regrown layers twins are found in both orientations, and in some cases a hexagonal silicon phase is present at high fluences. The results are compared with the ion assisted regrowth of amorphous layers at well defined temperatures in the 250°–400 °C range.     

Radial basis function Hermite collocation approach for the numerical simulation of the effect of precipitation inhibitor on the crystallization process of an over‐saturated solution

This work is concerned with the analysis of the effect of precipitation inhibitors on the growth of crystals from over‐saturated solutions, by the numerical simulation of the fundamental mechanisms of such crystallization process. The complete crystallization process in the presence of precipitation inhibitor is defined by a set of coupled partial differential equations that needs to be solved in a recursive manner, due to the inhibitor modification of the molar flux of the mineral at the crystal interface. This set of governing equations needs to satisfy the corresponding initial and boundary conditions of the problem where it is necessary to consider the additional unknown of a moving interface, i.e., the growing crystal surface. For the numerical solution of the proposed problem, we used a truly meshless numerical scheme based upon Hermite interpolation property of the radial basis functions. The use of a Hermitian meshless collocation numerical approach was selected in this work due to its flexibility on dealing with moving boundary problems and their high accuracy on predicting surface fluxes, which is a crucial part of the diffusion controlled crystallization process considered here. © 2005 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq, 2006     

Synthesis of novel cyclopropylic sulfones and sulfonamides acting as glucokinase activators

A synthetic route towards cyclopropylic compounds, which act as glucokinase activators is described herein. The present synthesis gives easy and rapid access to a wide variety of either sulfones or sulfonamides starting from readily available late-stage intermediates.     

Synthesis of purinobenzodiazepine and purinobenzotriazocine derivatives,two new heterocyclic ring systems

The preparation of two new heterocyclic ring systems, purinobenzodiazepine and purinobenzotriazocine derivatives by the condensation of 8-aminotheophylline or 8-hydrazinotheophylline with o-carboxybenzaldehyde or o-carboxyacetophenone is described.