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 (CO) 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 CO 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.

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.

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.

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

Phosgene (COCl), 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.

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.

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

Buruli ulcer is a neglected tropical disease caused by the bacterium 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 was generated using homology modeling.

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.

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.

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.