The critical organic modifier aliphatic tail length for the formation of poly(methyl methacrylate)-montmorillonite nanocomposites

In this article, we report the influence of organic modifier structure (alkyl chain length C8-C20, single vs ditallow) and thereby, the effect of hydrophobicity on the structure, thermal and mechanical properties of poly(methyl methacrylate) (PMMA)-clay hybrids. Melt processed PMMA-clay hybrids were characterized using wide-angle X-ray diffraction, transmission electron microscopy, and differential scanning calorimetry. The organoclays having an alkyl chain length of more than 12 CH₂ groups resulted in the formation of nanocomposites. The glass transition temperature (T_g) of PMMA increased in the presence of clay. The mean-field lattice model was used to predict the free energy for nanocomposite formation, which showed a reasonable match with the experimental results and provided a general guideline for the proper selection of polymer and organoclay (ie, organic modifier) to obtain nanocomposite. Tensile modulus showed maximum improvement of 58% for the nanocomposites compared to 9% improvement for the composites. Tensile modulus increased with increases in the alkyl chain length of the organic modifier and clay loading. The level of improvement for the tensile properties of nanocomposites prepared from primary and secondary ammonium-modified clay is the same as that obtained with the commercial organoclays.     

The hydrothermal synthesis and structure of a one-dimensional Fe(II)molybdophosphate

A new one-dimensional Fe(II)molybdophosphate of the formula, [(C₁₀H₈N₂)H₂]₂[Fe₄^(II)Mo₁₂^(V)(HPO₄)₆(PO₄)₂(H₂O)₈(OH)₆O₂₄]·8H₂O, (1), has been synthesized by employing hydrothermal methods and characterized by single crystal X-ray diffraction. The structure consists of a network of MO₆ (M = Fe, Mo) octahedra and (H)PO₄ tetrahedra linked through their vertices. The connectivity between the polyhedral units gives rise to one-dimensional chains with eight-membered apertures. The hydrogen bonded interactions between the chains form pseudo two-dimensional layers. Extensive hydrogen bonding also exists between the amine molecule, 4,4^′-bipyridine, water molecule and framework oxygen atoms. Crystal data for 1: monoclinic, space group = P2₁ (no. 4), a=12.549(3) (Å), b=23.496(5) (Å), c=14.551(3) (Å), β=114.87(3)°, , and Z=2.     

Tailored Degradation and Dye Release from Poly(ester amides)

Poly(ester amides) based on L-valine and adipic acid with different aliphatic and aromatic diols were synthesized by interfacial polymerization. Four different diols such as ethylene glycol, 1,5-pentanediol, resorcinol, and catechol were used to systematically vary the chain lengths and position of the hydroxyl groups. The chemical structures, thermal properties, degradation, and dye release of these polymers were investigated. This study demonstrates that the release kinetics can be tailored through the control of the chain length of the diol and the position of the hydroxyl groups. These findings have important implications for designing biodegradable polymers for tailored release.     

Investigation of antimicrobial properties and in-vitro bioactivity of Ce3+-Sr2+dual-substituted nano hydroxyapatites

Dual doped calcium apatite has been widely focused as it enhances the osteoconductive property for the possible applications in orthopedic and dental implants. In this work, we investigate the antimicrobial and bioactive properties of cerium/strontium (Ce³⁺/Sr²⁺) co-substituted hydroxyapatite (HA) nanoparticles synthesized by sol-gel assisted precipitation method. The structure, morphology, functional groups, photoluminescence, and thermal stability of the developed systems are examined. The comparative studies performed among the pure HA, Sr²⁺, and Ce³⁺-substituted HA nanoparticles illustrate higher antibacterial activity with lowered apatite-forming ability and biocompatibility for the Ce³⁺-substituted HA. However, the Ce³⁺/Sr²⁺co-substituted HA exhibits better biocompatibility, apatite-forming ability, and good antimicrobial properties. Sr²⁺ ion inclusion leads to better biological properties and compromise the cytotoxic nature of the Ce³⁺-HA. In addition, the Ce³⁺/Sr²⁺-HA nanoparticles prevent thermal decomposition up to 700°C, pointing also toward the possibility of this co-substituted HA in bone implant applications.     

Degradation in Thermal Properties and Morphology of Polyetheretherketone-Alumina Composites Exposed to Gamma Radiation

Sheets of polyetheretherketone (PEEK) and PEEK-alumina composites with micron-sized alumina powder with 5, 10, 15, 20, and 25% by weight were fabricated, irradiated with gamma rays up to 10 MGy and the degradation in their thermal properties and morphology were evaluated. The radicals generated during irradiation get stabilized by chain scission and crosslinking. Chain scission is predominant on the surface and crosslinking is predominant in the bulk of the samples. Owing to radiation damage, the glass transition temperature, T _g increased for pure PEEK from 136 to 140.5?°C, whereas the shift in T _g for the composites decreased with increase in alumina content and for PEEK-25% alumina, the change in T _g was insignificant, as alumina acts as an excitation energy sink and reduces the crosslinking density, which in turn decreased the shift in T _g towards higher temperature. Similarly, the melting temperature, T _m and enthalpy of melting, ??H _m of PEEK and PEEK-alumina composites decreased on account of radiation owing to the restriction of chain mobility and disordering of structures caused by crosslinks. The decrease in T _m and ??H _m was more pronounced in pure PEEK and the extent of decrease in T _m and ??H _m was less for composites. SEM images revealed the formation of micro-cracks and micro-pores in PEEK due to radiation. The SEM image of irradiated PEEK-alumina (25%) composite showed negligible micro-cracks and micro-pores, because of the reinforcing effect of high alumina content in the PEEK matrix which helps in reducing the degradation in the properties of the polymer. Though alumina reduces the degradation of the polymer matrix during irradiation, an optimum level of ceramic fillers only have to be loaded to the polymer to avoid the reduction in toughness.     

Screening of β1- and β2-Adrenergic Receptor Modulators through Advanced Pharmacoinformatics and Machine Learning Approaches

Cardiovascular diseases (CDs) are a major concern in the human race and one of the leading causes of death worldwide. β-Adrenergic receptors (β1-AR and β2-AR) play a crucial role in the overall regulation of cardiac function. In the present study, structure-based virtual screening, machine learning (ML), and a ligand-based similarity search were conducted for the PubChem database against both β1- and β2-AR. Initially, all docked molecules were screened using the threshold binding energy value. Molecules with a better binding affinity were further used for segregation as active and inactive through ML. The pharmacokinetic assessment was carried out on molecules retained in the above step. Further, similarity searching of the ChEMBL and DrugBank databases was performed. From detailed analysis of the above data, four compounds for each of β1- and β2-AR were found to be promising in nature. A number of critical ligand-binding amino acids formed potential hydrogen bonds and hydrophobic interactions. Finally, a molecular dynamics (MD) simulation study of each molecule bound with the respective target was performed. A number of parameters obtained from the MD simulation trajectories were calculated and substantiated the stability between the protein-ligand complex. Hence, it can be postulated that the final molecules might be crucial for CDs subjected to experimental validation.     

Effect of organic modifiers and silicate type on filler dispersion,thermal, and mechanical properties of ABS‐clay nanocomposites

Acrylonitrile–butadiene–styrene (ABS)–clay composite and intercalated nanocomposites were prepared by melt processing, using Na‐montmorillonite (MMT), several chemically different organically modified MMT (OMMT) and Na‐laponite clays. The polymer–clay hybrids were characterized by WAXD, TEM, DSC, TGA, tensile, and impact tests. Intercalated nanocomposites are formed with organoclays, a composite is obtained with unmodified MMT, and the nanocomposite based on synthetic laponite is almost exfoliated. An unintercalated nanocomposite is formed by one of the organically modified clays, with similar overall stack dispersion as compared to the intercalated nanocomposites. T_g of ABS is unaffected by incorporation of the silicate filler in its matrix upto 4 wt % loading for different aspect ratios and organic modifications. A significant improvement in the onset of thermal decomposition (40–44°C at 4 wt % organoclay) is seen. The Young's modulus shows improvement, the elongation‐at‐break shows reduction, and the tensile strength shows improvement. Notched and unnotched impact strength of the intercalated MMT nanocomposites is lower as compared to that of ABS matrix. However, laponite and overexchanged organomontmorillonite clay lead to improvement in ductility. For the MMT clays, the Young's modulus (E) correlates with the intercalation change in organoclay interlayer separation (Δd₀₀₁) as influenced by the chemistry of the modifier. Although ABS‐laponite composites are exfoliated, the intercalated OMMT‐based nanocomposites show greater improvement in modulus. © 2008 Wiley Periodicals, Inc. J Appl Polym Sci, 2008     

Diamond-like carbon coating of alternative metal alloys for medical and surgical applications

The effectiveness of a plasma-deposited, diamond-like carbon (DLC) coating on aluminium alloy based surgical instruments is investigated. Surgical instruments must satisfy a number of important criteria including biocompatibility, functional performance, sterility and cleanability, structural integrity, and fatigue resistance. The integrity of the DLC layer and the diffusion barrier properties are of paramount importance due to biocompatibility considerations of the underlying aluminium metal. We investigate the optimisation of the coating with incorporation of silicon and variation in negative self bias, and highlight the design and manufacture of a lightweight laparoscopic assist instrument from aluminium alloy coated with diamond-like carbon, which has been used successfully in the clinical environment to improve operations such as cholecystectomy (gall bladder removal) and exploratory techniques for the diagnosis of cancer.     

A new open-framework zinc arsenate [C4N3H16]2[Zn5(AsO4)4(HAsO4)2]

A three-dimensional zinc arsenate with an interrupted zeolitic framework (?IIO), [C₄N₃H₁₆]₂[Zn₅(AsO₄)₄(HAsO₄)₂], I has been synthesized solvothermally. The structure is built up from ZnO₄, AsO₄ and HAsO₄ tetrahedral units connected alternatively through their vertices forming the 3-D structure possessing one-dimensional channels bound by 10 T-atoms (T = Zn, As). The framework density of the structure is 10.4 T-atoms which indicates considerable openness in its structure.     

A strain criterion for pull-through failures in crest-fixed steel claddings

Crest-fixed steel claddings made of thin, high strength steel often suffer from local pull-through failures at their screw connections during high wind events such as storms and hurricanes. Adequate design provisions are not available for these cladding systems except for the expensive testing provisions. Since the local pull-through failures in the less ductile steel claddings are initiated by transverse splitting at the fastener holes, numerical studies have not been able to determine the pull-through failure loads. Numerical studies could be used if a reliable splitting criterion is available. Therefore, a series of two-span cladding and small scale tests was conducted on a range of crest-fixed steel cladding systems under simulated wind uplift loads. The strains in the sheeting around the critical central support screw fastener holes were measured until the pull-through failure occurred. This paper presents the details of the experimental investigation and the results including a strain criterion for the local pull-through failures in crest-fixed steel claddings.