A study of polybromide chain formation using carbon nanomaterials via density functional theory approach

\ua9 2016 The Author(s). This open access article is distributed under a Creative Commons Attribution (CC-BY) 4.0 license. We use a density functional theory approach under the local density approximation (DFT/LDA) to describe the formation of polybromide chain structures, their stretching frequency modes and charge transfer induced by the interaction of these molecules with a graphene sheet. In many cases, we find polybromides to be more thermodynamically stable than the equivalent Br2 molecular structures adsorbed on graphene sheet. This results in lower frequency stretch modes at around 170–190 cm−1. We propose that these are rarely observed experimentally due to the bromination techniques used, which introduces molecular Br2 into the carbon host material. Charge transfer with their host material means that these molecules and their associated hole charge in the neighbouring carbon materials, are then coulombically repelled from other bromine molecules which acts as a barrier to combination into polybromides. Our calculated barrier for polybromide formation (2Br2→Br4) on a graphene sheet was 0.35 eV which is an exothermic process with an enthalpy value of −0.28 eV. Therefore, thermodynamically, chain polybromide formation seems to be favourable but kinetically, is unlikely, since there is an activation barrier that needs to be overcome to give stable bromine chain structures

Implantable magnetic nanocomposites for the localized treatment of breast cancer

This paper explores the potential of implantable magnetic nanocomposites for the localized treatment of breast cancer via hyperthermia. Magnetite (Fe3O4)-reinforced polydimethylsiloxane composites were fabricated and characterized to determine their structural, magnetic, and thermal properties. The thermal properties and degree of optimization were shown to be strongly dependent on material properties of magnetic nanoparticles (MNPs). The in-vivo temperature profiles and thermal doses were investigated by the use of a 3D finite element method (FEM) model to simulate the heating of breast tissue. Heat generation was calculated using the linear response theory model. The 3D FEM model was used to investigate the effects of MNP volume fraction, nanocomposite geometry, and treatment parameters on thermal profiles. The implications of the results were then discussed for the development of implantable devices for the localized treatment of breast cancer

Implantable polymer/metal thin film structures for the localized treatment of cancer by Joule heating

This paper presents an implantable polymer/metal alloy thin film structure for localized post-operative treatment of breast cancer. A combination of experiments and models is used to study the temperature changes due to Joule heating by patterned metallic thin films embedded in poly-dimethylsiloxane. The heat conduction within the device and the surrounding normal/cancerous breast tissue is modeled with three-dimensional finite element method (FEM). The FEM simulations are used to explore the potential effects of device geometry and Joule heating on the temperature distribution and lesion (thermal dose). The FEM model is validated using a gel model that mimics biological media. The predictions are also compared to prior results from in vitro studies and relevant in vivo studies in the literature. The implications of the results are discussed for the potential application of polymer/metal thin film structures in hyperthermic treatment of cancer

Photothermally-Heated Superparamagnetic Polymeric Nanocomposite Implants for Interstitial Thermotherapy

Photothermally-heated polymer-based superparamagnetic nanocomposite (SNC) implants have the potential to overcome limitations of the conventional inductively-heated ferromagnetic metallic alloy implants for interstitial thermotherapy (IT). This paper presents an assessment of a model SNC—poly-dimethylsiloxane (PDMS) and Fe3O4 nanoparticles (MNP)—implant for IT. First, we performed structural and optical characterization of the commercially purchased MNPs, which were added to the PDMS to prepare the SNCs (MNP weight fraction =10 wt.%) that were used to fabricate cubic implants. We studied the structural properties of SNC and characterized the photothermal heating capabilities of the implants in three different media: aqueous solution, cell (in-vitro) suspensions and agarose gel. Our results showed that the spherical MNPs, whose optical absorbance increased with concentration, were uniformly distributed within the SNC with no new bond formed with the PDMS matrix and the SNC implants generated photothermal heat that increased the temperature of deionized water to different levels at different rates, decreased the viability of MDA-MB-231 cells and regulated the lesion size in agarose gel as a function of laser power only, laser power or exposure time and the number of implants, respectively. We discussed the opportunities it offers for the development of a smart and efficient strategy that can enhance the efficacy of conventional interstitial thermotherapy. Collectively, this proof-of-concept study shows the feasibility of a photothermally-heated polymer-based SNC implant technique

Clay Mixtures and the Mechanical Properties of Microporous and Nanoporous Ceramic Water Filters

This paper presents the results of an experimental study of the effects of clay mixtures on the mechanical properties of mixed clays with controlled levels of plasticity, prior to the firing of porous ceramic water filters for water filtration. Two clays with well-characterized initial compositions (Iro and Ewuya clays) are mixed with varying proportions to control their plasticity. The mechanical properties of the mixed and fired clays are then studied using a combination of experiments and theoretical models. These include the flexural strength, fracture toughness, Young’s modulus, and thermal shock resistance of fired clay mixtures. The results show that clay mixtures with 45–60 vol.% of Iro clay and 40–55 vol.% Ewuya clay can be used to produce clay composite filters with robust mechanical properties. The thermal shock resistance of a mixed clay filter (containing 50% Iro clay and 50% Ewuya clay) is also explained using a combination of elastic and viscoelastic crack-bridging models. The regimes for effective viscoelastic crack bridging are identified by comparing the relaxation times to the thermal shock durations. The implications of the results are then discussed for the mixing of locally available clays into robust micro- and nanoporous materials for applications in clay ceramic water filters

A study of polybromide chain formation using carbon nanomaterials via density functional theory approach

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Industrial Applications of Clay Materials from Ghana (A Review)

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Molecular Informatics Studies of the Iron-Dependent Regulator (ideR) Reveal Potential Novel Anti-Mycobacterium ulcerans Natural Product-Derived Compounds

Buruli ulcer is a neglected tropical disease caused by the bacterium Mycobacterium ulcerans. Its virulence is attributed to the dermo-necrotic polyketide toxin mycolactone, whose synthesis is regressed when its iron acquisition system regulated by the iron-dependent regulator (ideR) is deactivated. Interfering with the activation mechanism of ideR to inhibit the toxin’s synthesis could serve as a possible cure for Buruli ulcer. The three-dimensional structure of the ideR for Mycobacterium ulcerans was generated using homology modeling. A library of 832 African natural products (AfroDB), as well as five known anti-mycobacterial compounds were docked against the metal binding site of the ideR. The area under the curve (AUC) values greater than 0.7 were obtained for the computed Receiver Operating Characteristics (ROC) curves, validating the docking protocol. The identified top hits were pharmacologically profiled using Absorption, Distribution, Metabolism, Elimination and Toxicity (ADMET) predictions and their binding mechanisms were characterized. Four compounds with ZINC IDs ZINC000018185774, ZINC000095485921, ZINC000014417338 and ZINC000005357841 emerged as leads with binding energies of −7.7 kcal/mol, −7.6 kcal/mol, −8.0 kcal/mol and −7.4 kcal/mol, respectively. Induced Fit Docking (IFD) was also performed to account for the protein’s flexibility upon ligand binding and to estimate the best plausible conformation of the complexes. Results obtained from the IFD were consistent with that of the molecular docking with the lead compounds forming interactions with known essential residues and some novel critical residues Thr14, Arg33 and Asp17. A hundred nanoseconds molecular dynamic simulations of the unbound ideR and its complexes with the respective lead compounds revealed changes in the ideR’s conformations induced by ZINC000018185774. Comparison of the lead compounds to reported potent inhibitors by docking them against the DNA-binding domain of the protein also showed the lead compounds to have very close binding affinities to those of the potent inhibitors. Interestingly, structurally similar compounds to ZINC000018185774 and ZINC000014417338, as well as analogues of ZINC000095485921, including quercetin are reported to possess anti-mycobacterial activity. Also, ZINC000005357841 was predicted to possess anti-inflammatory and anti-oxidative activities, which are relevant in Buruli ulcer and iron acquisition mechanisms, respectively. The leads are molecular templates which may serve as essential scaffolds for the design of future anti-mycobacterium ulcerans agents