Mustafa M. Kadhim

Kut University College · Dental

A critical issue in enhancing the performance of polymer electrolyte membrane fuel cells (FCs) is the slow ki-netics of the cathodic oxygen reduction reaction (ORR). The development of electrocatalysts with selectivity toward the four-electron (4e) pathway and high electrochemical activity to ORR reaction is important for fuel cell applications. Wi...

Sol-gel chemistry is currently applied as one of the most widely used methods for synthesis of nanoparticles. In this method hydrolysis and poly-condensation reactions occur when the gel precursors are mixed with water and catalyst. The further condensation of sol particles into a three-dimensional network produces a gel. There are several paramete...

The present project involves photodegrading the dye solochrom violet under advanced oxidation techniques at (25 oC) temperature and UV light. Zinc Oxide (ZnO) and UV radiation at a wavelength of 580 nm were used to conduct the photocatalytic reaction of the solochrom violet dye. One of the factors looked into was the impact of the starting conditio...

Supply chains are one of the key tools in optimizing production and distribution simultaneously. However, information uncertainty is always a challenge in production and distribution management. The main purpose of this paper is to design a two-echelon supply chain in a multi-cycle state and in conditions of demand uncertainty. The task includes de...

The Ni and Co doping effect on the ciclopirox (CPX) drug delivery performance of a ZnO ‎nanosheet (ZnO-NS) was investigated theoretically. Doping Ni and Co metals into the ZnO-NS ‎increased the adsorption energy of CPX from -7.9 to -27.4 and -31.7 kcal/mol, respectively. ‎The CPX adsorption reduced the ZnO-NS gap (Eg) from 3.81 to 3.46 eV, while th...

In present investigation, interactions of pyrazinamide molecule with boron nitride nanocones (BNC), boron nitride nanosheet (BNS), and boron nitride nanotube (BNT) as nanostructures have been studied for drug delivery applications via DFT computations. For DFT computations on studied models, two phases (aqueous and gaseous) have been regarded. In b...

Food safety agencies (FSAs) were formed across the globe as part of a series of food risk (FR) governance changes made in reaction to ongoing food crises in an endeavor to control increasingly industrialized, globalized, and hazardous food chains. Given such substantial changes in governance, little research has been done on how consumers react to,...

In this paper review summarizes, CNTs -based adsorbents have been extensively used in the adsorption of inorganic and organic pollutants from water and wastewater. The use of Nano adsorbents is an attractive and promising option in the water treatment process due to its high specific surface area and unique physical and chemical properties. They de...

Today, in diverse medical and clinical fields, including cancer treatment, nanoscience has evolved and evolved. Cancer and its forms, on the other hand, have been rumored and inclusive, and many individuals suffer from this fatal and lethal condition. Actually, even with the medicinal effect, current therapeutic approaches, including chemotherapy,...

One-dimensional nanostructures are generally cited as nanowires, nanofibers, nanotubes, and so on. The foremost prominent feature of these materials is their electrical conductivity, which, unlike classical physics, doesn't increase their resistance because the diameter decreases. Numerous properties of these materials like electrical conductivity,...

Carbohydrate-binding proteins, called lectins, have shown promise as anti-cancer therapeutics. Concanavalin A (ConA), a lectin found in jack beans, is one such lectin. This lectin binds to several receptors on cancerous and normal cells and thereby triggers signaling cascades that can induce the controlled death of the tumor cells via autophagy or...

In this investigation, density functional theory (DFT) computations are executed to assess feasible applicability of boron nitride graphyne-like nanosheet with single Au atom doping (Au-BN-yne) for detection of hydroxyurea (HU) drug. Based on computations, doping Au in boron nitride graphene is energetically desirable, and Au-BN-yne has stability f...

In this study using accumulative press bonding (APB) process, bimetal AA1060 and AA5083 have been fabricated. The aluminum bars were first press bonded and then this process continued up to five pressing steps. In the APB process, the composite samples were preheated at 320°C for 7 min before each pressing step. Mechanical-properties-of the-AA1060-...

The impact of X-decoration (X = Si or In atom) on the procarbazine (PB) drug delivery performance of a GaN nano-tube (GaN-NT) was scrutinized using density functional theory calculations. The results demonstrated that the pristine GaN-NT was not a good choice for this drug delivery. Decoration of the Si and In atoms into the structure of the GaN-NT...

Breast cancer cells have long been inhibited by polypyridine Ru(II) complexes, which are excellent antitumor agents. Due to their multi-targeting properties, this class of ruthenium complexes has received increasing attention as anticancer drug candidates approach to various cellular targets. The aim of this review is to give information about the...

One of the most significant types of electrocatalysts, especially for fuel cell applications, are those that undergo oxygen reduction reaction (ORR). These materials require more attention due to their considerable selectivity and superior activity towards efficient four-electron path (4e-). In present work, boron carbide nanotube (BC3NT) is identi...

The hybrid exchange-correlation functional B3LYP is used to see how Si and Cu-doping impacts upon the sensing capability of a BN nano-tube (BNNT) in detecting diazomethane (DM). The interaction of the pristine BNNT with DM was weak with a sensing response (SR) of roughly 2.7. The adhesion energy for DM reduced from −4.9 to −21.5 kcal/mol after Si a...

The density functional B3LYP is used to investigate the effect of decorating the silver (Ag) atom on the sensing capability of an AlN nanotube (AlN-NT) in detecting thiophosgene (TP). There is a weak interaction between the pristine AlN-NT and TP with the sensing response (SR) of approximately 9.4. Decoration of the Ag atom into the structure of Al...

Angiogenesis, the formation of new blood vessels, is an important stage in the growth of cancer. Extracellular matrix, endothelial cells, and soluble substances must be carefully coordinated during the multistep procedure of angiogenesis. Inducers and inhibitors have been found to control pretty much every phase. In addition to benign prostatic hyp...

By using the density functional B3LYP, the impact of doping and decorating the Ni atom on the carvedilol (CV) drug delivery performance of a Ni-decorated AlN nanotube (Ni@AlNNT) and a pure AlN nanotube (PAlNNT) was investigated. The PAlNNT was not suitable for the drug delivery of CV. Doping and decorating the Ni atom into the structure of AlNNT in...

Anodic materials with fast kinetics and high capacity are prerequisites for improvement of calcium-ion batteries (CIBs). According to first-principles computations, unique calcium capacity was discovered for B3O3 monolayer. Based on findings, Ca atoms can be adsorbed on B3O3 surface, and the most stable location is the top of the pore center of B3O...

Photosynthesis Magnetic with core-shell structure, Fe3O4@SiO2-2-(6-((3-amino-4- hydroxyphenyl)diazenyl)-1-thiopyran-3-carboxylic acid andCoFe2O4@SiO2-2-(6-((3-amino-4-hydroxyphenyl)diazenyl)-1-thiopyran-3-carboxylic acidhave been prepared by a facile Stober method. These materials exhibited excellent supercapacitor performance, which was both effic...

In this article, phenolic resin samples of Resole reinforced with carbon fibers and graphene nanoparticles were prepared. Different amounts of graphene (0.5%, 1%, 2%, and 3%) were dispersed in a 50% solution with weight of phenolic resin and ethanol with ultrasonic waves for 10 min with 60% power of the device. After that, hybrid composites conta...

An important step in developing clean energy technologies is to develop highly active and economical electrocatalysts for overall water splitting. Owing to the electronic structures of various non-noble metal single-atom electrocatalysts, they have low catalytic performance for H2O splitting. Within this study, the electronic structure and catalyti...

An important subject in improvement of polymer electrolyte membrane fuel cells (FCs) is sluggish kinetics of cathodic oxygen reduction reaction (ORR). In present work, Mn-doped vacancy boron nitride nanosheet has been offered as a noble-metal-free and efficient electrocatalyst for ORR process in fuel cells employing DFT computation. It is discovere...

Photolysis was employed to produce titanium dioxide (TiO2) with exposed (001) facets, which were then modified by incorporating reduce graphene oxide (rGO) sheets at (1, 3 and 5) wt.%.The chemical composition, optical properties, morphology, and electrochemical behavior of both the pure and composite nanomaterials were analyzed. The X-ray diffracti...

In nanobiotechnology, organic molecule-containing two-dimensional nano-structured materials are considered crucial for developing horizontal bio-inorganic nano-devices for pharmaceutical applications. We present a complete review of the application of silicon carbide monolayer (SiCML) for smart drug delivery of hydroxyurea (HU) through density func...

Purpose Although doxorubicin chemotherapy is commonly applied for treating different malignant tumors, cardiotoxicity induced by this chemotherapeutic agent restricts its clinical use. The use of silymarin/silibinin may mitigate the doxorubicin-induced cardiac adverse effects. For this aim, the potential cardioprotective effects of silymarin/silibi...

Fouling of heat exchangers in the food industry is one of the major industrial problems because, in addition to increasing the pressure drop, increasing the cost of cleaning, and sometimes even replacing the converter, it also causes the growth of microorganisms in the deposited areas. This issue is extremely important in various industries, especi...

Developing a sensor for detecting SF6 decomposed gasses is considered important for the insulation of electrical equipment. First-principles density functional theory computations are undertaken to examine the possible use of metal-doped one-dimensional (1D) nanomaterials in gas sensors, and to investigate their sensitivity, adsorption and electron...

Developing economical and highly active electrocatalysts for water splitting is generally critical for improvement of next-generation green energy technologies. Several single atomic non-noble metal catalysts provide satisfactory water splitting catalytic proficiency due to their natural electronic structures. Herein, by employing density functiona...

Objective: The aim: To study the role of oxidative stress in patients with chronic kidney disease. Patients and methods: Materials and methods: By evaluating MDA and GSH in the serum, we tried to find out how oxidative stress affects CKD patients with end-stage renal dysfunction (ESRD). The study included 90 patients with ESRD disease whom were...

There are several interactions within the tumor microenvironment (TME) that affect the response of cancer cells to therapy. There are also a large number of cells and secretions in TME that increase resistance to therapy. Following the release of immunosuppressive, pro-angiogenic, and metastatic molecules by certain cells such as tumor-associated m...

Context: The inhibitory effect of asparagine (Asn) and its derivatives on iron (Fe) corrosion was studied by performing density functional theory (DFT) calculations. In this paper, the global and local reactivity descriptors of Asn in the protonated and neutral forms were evaluated. Also, the changes in reactivity were investigated when dipeptides...

In this study, a new Schiff base monomer was synthesized and used as a corrosion inhibitor. The monomer was electrochemically polymerized on carbon steel (C.S) using cyclic voltammetry. The structure of the polymer layer was characterized using FTIR and predicted using Density Functional Theory (DFT). The anticorrosion activity of the polymer layer...

Nanomedicine is a field that combines biology and engineering to improve disease treatment, particularly in cancer therapy. One of the promising techniques utilized in this area is the use of micelles, which are nanoscale delivery systems that are known for their simple preparation, high biocompatibility, small particle size, and the ability to be...

ContextIn recent years, undivided attention has been given to the unique properties of layered nitrogenated holey graphene (C2N) monolayers (C2NMLs), which have widespread applications (e.g., in catalysis and metal-ion batteries). Nevertheless, the scarcity and impurity of C2NMLs in experiments and the ineffective technique of adsorbing a single at...

Owing to their great electronic reactivity and affinity toward cisplatin drug molecules, nano-materials have been considered as effective drug sensors. Within this study, an aluminum carbide (C3Al) monolayer was employed and its interaction with cisplatin was thoroughly scrutinized via density functional theory (DFT) computations. According to our...

In comparison with conventional macro-systems, two-dimensional sheet-like materials such as aluminum carbide (C3Al) are considered as promising drug delivery systems (DDSs) because of their bioavailability and high adsorption. The surface of two-dimensional materials, which is capable of binding to the molecules of drugs with moderate binding energ...

ContextBy utilizing first-principles calculations, we studied the electronic properties of graphdiyne nanosheet (GDY) and its Si-doped counterpart, Si-GDY. Both GDY and Si-GDY sheet surfaces were examined for the drug cisplatin (CP) adsorption using adsorption energy, charge transfer, and changes in electrical conductivity as indicators. Pure GDY h...

High hydrostatic pressure technology is a relatively new method for the food industry and is considered more as an alternative to traditional storage methods such as thermal processes. Inactivation of spores, models, yeasts, and viruses has been demonstrated by this method. Although issues related to the safety and longevity of food, as well as the...

In recent years, as a result of remarkable increase in energy industry, discrimination between lower and higher loads as well as economic crisis which pestered a majority of countries; hence the usage of power plants became a significant issue. In addition, growing consumption of power and inexistence of valid source in satisfying the requirements...

The extract of fig fruit has shown significant medical usefulness in various fields. The entrance of nanotechnology into the field of medicinal and pharmacology has shown remarkable advantages. Plants contain diverse molecules thatcan reduce metals, and provide a safe, eco-friendly approach for synthesizing nanoparticles. Iron oxide nanoparticles (...

In order to scrutinize the impact of the decoration of Au upon the sensing performance of an YN nanotube (YNNT and X = B, Al, or Ga) in detecting phosgene oxime (PO), the density functionals M06-2X, τ-HCTHhyb, and B3LYP were utilized. The interaction of the pristine YNNT with PO was physical adsorption. The sensing response (SR) of approximately 8....

A category of air pollutants named volatile organic compounds (VOCs), with a serious impact on environment, are a threat to human health. A promising technology for utilizing, separating, and enriching VOCs is adsorption. In present research, density functional theory computations have been applied to study adsorption attributes of volatile organic...

Nanomedicine is a field that combines biology and engineering to improve disease treatment, particularly in cancer therapy. One of the promising techniques utilized in this area is the use of micelles, which are nanoscale delivery systems that are known for their simple preparation, high biocompatibility, small particle size, and the ability to be...

Diaryl sulfides and selenides are ubiquitous chemical structures found in natural products, synthetic organic semiconductors, agricultural, and various biologically active molecules. Therefore, the development of novel and efficient catalytic systems for the preparation of diaryl sulfides and selenides is an important challenge in organic synthesis...

Oxidative stress is oxidative damage caused by free radicals and reactive oxygen species (ROS). These ROS can cause oxidative damage to cellular components, including membrane lipids, receptors, enzymes, proteins, and nucleic acids. It would eventually lead to cell apoptosis and the appearance of certain pathological conditions. This work investiga...

Liver cancer is the sixth most prevalent cancer and ranks third in cancer-related death, after lung and colorectal cancer. Various natural products have been discovered as alternatives to conventional cancer therapy strategies, including radiotherapy, chemotherapy, and surgery. Curcumin (CUR) with antiinflammatory, antioxidant, and antitumor activi...

We explored the possible utilization of a pure BC3 nanotube and its Au-decorated form (Au@BCNT) for the detection of phenylpropanolamine (PHA) drug. All calculations were performed through TPSS functional using LANL2DZ basis set on the Au atom. For the remaining atoms, we used 6–311++G** basis set. PHA had a weak interaction with the pure BCNT and...

The predominant kind of liver cancer is hepatocellular carcinoma (HCC) that its treatment have been troublesome difficulties for physicians due to aggressive behavior of tumor cells in proliferation and metastasis. Moreover, stemness of HCC cells can result in tumor recurrence and angiogenesis occurs. Another problem is development of resistance to...

Due to its beneficial components, such as glycyrrhizin, licorice is regarded a medicinal and fragrant plant. This research was designed to investigate the efficacy of licorice essential oil as an alternative to chemical antibiotics on broiler production, carcass features, cellular and humoral safety, and numerous biochemical variables in broiler bl...

Background: Phytic acid is a stored form of phosphorus in cereals so 65 to 70% of phosphorus in plant sources is phytate, and broilers are only able to use part of the phosphorus in plant sources. To meet the needs of chickens, it is necessary to use other artificial resources, which not only impose part of the cost of the breeding period, because...

The inhibition ability of two newly synthesized isatin derivatives namely N-benzyl-5-bromo isatin derivatives which are N-benzyl-5-bromo-3-[(imine aceto) urea]-2-oxo indole (5IBO) and N-benzyl-5-bromo-3-[(imine aceto) thiourea]-2-oxo indole (5IBS) toward carbon steel corrosion in 3.5% NaCl solution was evaluated using potentiodynamic polarization a...

We investigated the potential application of Al24N24 nanocage (AlN-NC) as a drug delivery system for the anticancer drug cisplatin (CP) through density functional theory computations. Results indicate that CP drug very weakly interacts with the AlN-NC with the adsorption energy (AD-E) of around − 6.8 kcal/mol. This makes the AlN-NC inappropriate fo...

Two-dimensional inorganic nanomaterials are commonly used in nanobiotechnology in order to improve horizontal inorganic systems for medicinal purposes. In this research, a silicon carbide (SiC) monolayer with a chlormethine (CM) anticancer drug is investigated by performing density functional theory (DFT) calculations. The interaction between host...

Metronidazole-MIPs were prepared by using (MDZ) as the template as well as allylchloride (AYC) or allylbromide (AYB) as monomer, used (TMPTA) tri-methylol propane tri-acrylate or ethylene glycol di-methyl acrylate (EGDMA) as cross-linker and initiator used (BP) benzyl peroxide. By using different plasticizers (di butyl Phthalate (DBPH), Nitrobenzen...

In order to inspect the effect of decorating rhodium (Rh) on the sensing capability of a gallium nitride nanotube (GaN-NT) in detecting adrucil (AD), the density functional B3LYP was employed. The interaction between the pure GaN-NT and AD was weak and the sensing response (SR) was around 4.0. Decorating Rh into the surface of the GaN-NT increased...

Autophagy is defined as a "self-digestion" signal, and it is a cell death mechanism its primary function is degrading toxic agents and aged organelles to ensure homeostasis in cells. The basic leve ls of autophagy are found in cells, and when its levels exceed to standard threshold, cell death induction is observed. Autophagy dysregulation in cance...

Using notch geometry in the metallic glass (MG) samples, it is possible to improve the homogeneous plasticity and mechanical properties. In this work, the molecular dynamics (MD) simulation was performed to indicate how the alloying composition of MGs can tune the mechanical properties of notched samples. For this purpose, CuZr MGs were constructed...

Arsine is the most powerful hemolytic toxin with high flammability and toxicity, which has been used in different areas. Short-term exposure to arsenic might result in a permanent injury or even death. Thus, detection of this gas is of paramount importance. Density functional theory calculations were performed in order to scrutinize the adsorption...

We scrutinise the adsorption of cyclohexylamine (CHA) on pure and Cu-doped BN-nanotube (Cu@BN-NT) through density functional theory calculations. CHA had a weak interaction with the pristine BN-NT, making BN-NT not suitable to be used as a sensor. However, there was a substantial rise in the reactivity and sensitivity of the BN-NT after replacing t...

In the last decades, many research studies have been carried out into carbon-based nanostructures as electrode materials for supercapacitors. The current research study introduced a new carbon-b