Exploring Carbon Monoxide and Carbon Dioxide Adsorption on (5,5) Aluminum Nitride Nanotubes for Enhanced Sensor Applications: A DFT Study.

This study examined the sensitivity of single-walled (5,5) aluminium nitride nanotubes ((5,5) AlNNTs) to carbon monoxide (CO) and carbon dioxide (CO2) gas molecules by performing DFT calculations using a hybrid functional, specifically, B3LYP (Becke's three-parameter, Lee-Yang-Parr) exchange-correlation functional at a 6-31G* basis set. This research investigates the adsorption behavior of CO2 and CO molecules on pristine and silicon-doped aluminum nitride nanotubes (AlNNTs) and examines their implications for sensor applications. The study assesses each system's adsorption energy, sensing potential, and recovery time to gain insights into their binding strength and practical viability. For CO2 adsorption on (5,5) AlNNT, significant adsorption energy of -24.36 kcal/mol was observed, indicating a strong binding to the nanotube surface, with a sensing potential of 8.95%. However, the slow recovery time of approximately 4.964 days may limit its real-time application. Si-(5,5) AlNNT exhibited a CO2 adsorption energy of -19.69 kcal/mol, a sensing potential of 5.40%, and a relatively short recovery time of approximately 2.978 min, making it a promising candidate for CO2 sensing. CO adsorption on (5,5) AlNNT showed an adsorption energy of -25.20 kcal/mol, a sensing potential of 9.095%, but a longer recovery time of approximately 20.130 days. Si-(5,5) AlNNT displayed a high CO adsorption energy of -20.78 kcal/mol, a sensing potential of 4.29%, and a recovery time of approximately 18.320 min. These findings provide insights into the adsorption characteristics of carbon molecules on AlNNTs, highlighting their potential for CO2 and CO sensing applications.

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.

Plasmonic Nanocomposite Implants for Interstitial Thermotherapy: Experimental and Computational Analysis.

The ferromagnetic implant (thermoseeds) technique offers desirable features for interstitial thermotherapy. However, its efficacy has been reported to be limited by issues that are related to the properties of the metal alloys that are used to fabricate them and the high number of thermoseeds needed to achieve therapeutic temperature levels. Here, we present the results of a combination of experimental and computational analysis of plasmonic nanocomposite implants (photoseeds)-a combination of Au nanoparticles (NPs) and poly-dimethylsiloxane (PDMS)-as a model material. We performed structural and optical characterization of the Au NPs and repared Au-PDMS nanocomposites, followed by an elucidation of the heat generation capabilities of the Au-PDMS photoseeds in aqueous solution and in-vitro cancer cell suspension. Based on the experimental results, we developed a three-dimensional (3D) finite element method (FEM) model to predict in-vivo thermal damage profiles in breast tissue. The optical absorbance of the Au-PDMS photoseeds were increasing with the concentration of Au NPs. The photothermal measurements and the in-vivo predictions showed that the photothermal properties of the photoseeds, characteristics of the laser sources, and the duration of heating can be tuned to achieve therapeutic temperature levels under in-vitro and in-vivo conditions. Collectively, the results demonstrate the feasibility of using photoseeds for interstitial thermotherapy.

Stacking Interactions of Poly Para-Phenylene Vinylene Oligomers with Graphene and Single-Walled Carbon Nanotubes: A Molecular Dynamics Approach.

This study is meant to address the understanding of the interactions between poly para-phenylene vinylene (PPV) oligomers, graphene and single-walled carbon nanotubes (SWCNT). To this end, the binding energies of the PPV oligomers with graphene and SWCNTs were investigated. Calculations are performed and the parameters related to van der Waal vdW interactions are discussed to achieve and confirm the crystallization of oligomers of PPV into herringbone (HB) structure arrangement, which is known to be the most stable conformation at 300 K. Finally, the interfacial interactions between crystal PPV, graphene and SWCNT are carried out. According to the results, the intramolecular potential energies of PPV chains are found to increase linearly with each extending PPV monomer unit by approximately 50 kcal/mol. Moreover, the interfacial interaction properties analysis using radial distribution functions (RDFs) for PPV-graphene and PPV-SWCNT show significant disordering of the arrangement of molecules, which is more pronounced for PPV-SWCNT than that in PPV-graphene. The radius of gyration (Rg) profiles show a net decrease of ∼-0.8, for PPV-graphene with different surface coverage, and, a net increase of ∼+0.6, for PPV-SWCNT; meaning that, the binding between PPV-graphene is much stronger than with PPV-SWCNT.

Comparative Study of Phosgene Gas Sensing Using Carbon and Boron Nitride Nanomaterials-A DFT Approach.

Phosgene (COCl2), a valuable industrial compound, maybe a public safety and health risk due to potential abuse and possible accidental spillage. Conventional techniques suffer from issues related to procedural complexity and sensitivity. Therefore, there is a need for the development of simple and highly sensitive techniques that overcome these challenges. Recent advances in nanomaterials science offer the opportunity for the development of such techniques by exploiting the unique properties of these nanostructures. In this study, we investigated the potential of six types of nanomaterials: three carbon-based ([5,0] CNT, C60, C70) and three boron nitride-based (BNNT, BN60, BN70) for the detection of COCl2. The local density approximation (LDA) approach of the density functional theory (DFT) was used to estimate the adsorption characteristics and conductivities of these materials. The results show that the COCl2 molecule adsorbed spontaneously on the Fullerene or nanocages and endothermically on the pristine zigzag nanotubes. Using the magnitude of the bandgap modulation, the order of suitability of the different nanomaterials was established as follows: PBN60 (0.19%) < PC70 (1.39%) < PC60 (1.77%) < PBNNT (27.64%) < PCNT (65.29%) < PBN70 (134.12%). Since the desired criterion for the design of an electronic device is increased conductivity after adsorption due to the resulting low power consumption, PC60 was found to be most suitable because of its power consumption as it had the largest decrease of 1.77% of the bandgap.

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.

Polymeric composite devices for localized treatment of early-stage breast cancer.

For early-stage breast cancers mastectomy is an aggressive form of treatment. Therefore, there is a need for new treatment strategies that can enhance the use of lumpectomy by eliminating residual cancer cells with limited side effects to reduce local recurrence. Although, various radiotherapy-based methods have been developed, residual cells are found in 20-55% of the time at the first operation. Furthermore, some current treatment methods result in poor cosmesis. For the last decade, the authors have been exploring the use of polymeric composite materials in single and multi-modal implantable biomedical devices for post-operative treatment of breast cancer. In this paper, the concept and working principles of the devices, as well as selected results from experimental and numerical investigations, are presented. The results show the potential of the biomedical implants for cancer treatment.

Mechanical and hyperthermic properties of magnetic nanocomposites for biomedical applications.

An understanding of the properties of multifunctional materials is important for the design of devices for biomedical applications. In this paper, a combination of experiments and models was used to study the mechanical and hyperthermic properties of magnetic nanoparticles (MNP)-filled PDMS composites for biomedical applications. These are studied as a function of the weight of MNP, γ-Fe2O3. The results showed the effects on mechanical behavior, and specific losses in a magnetic field. The measured Young's moduli are in good agreement with the moduli predicted from the Bergström-Boybce model. Specific losses calculated from magnetic measurements are used to predict the thermal dose under in-vivo conditions. The implications of the results were discussed for potential applications in biomedical devices.

Novel magnetic heating probe for multimodal cancer treatment.

PURPOSE: Multifunctional materials consisting of polymers and magnetic nanoparticles (MNPs) are highly sought after in the field of biomedical engineering. These materials offer new opportunities for the development of novel cancer treatment modalities that can increase the efficacy of cancer therapy. In this paper, a novel probe for multimodal cancer treatment is proposed and analyzed. The probe is essentially a cannula with two main parts: a distal heat generating tip made of a magnetic nanocomposite and a proximal insulated shaft. METHODS: A description of the concept and functional operations of the probe is presented. In an effort to assess its feasibility, the authors evaluated the ability of probe tip (made of PMMA-Fe3O4 nanocomposite) to generate heat in biological tissue using alternating magnetic field (AMF) parameters (field strength and frequency) that are acceptable for human use. Heat generation by MNPs was determined using the linear response theory. The effects of Fe3O4 volume fraction on heat generation as well as treatment time on the thermal dose were studied. The finite element method model was tested for its validity using an analytical model. RESULTS: Lesions were revealed to have an ellipsoidal shape and their sizes were affected by treatment time. However, their shapes remained unchanged. The comparison with the analytical model showed reasonably a good agreement to within 2%. Furthermore, the authors' numerical predictions also showed reasonable agreement with the experimental results previously reported in the literature. CONCLUSIONS: The authors' predictions demonstrate the feasibility of their novel probe to achieve reasonable lesion sizes, during hyperthermic or ablative heating using AMF parameters (field strength and frequency) that are acceptable for human use.