Editor(s)
Dr. Ho Soon Min
INTI International University, Malaysia.

Short Biosketch

ISBN 978-81-972870-3-9 (Print)
ISBN 978-81-972870-1-5 (eBook)
DOI: 10.9734/bpi/cicms/v9

This book covers key areas of chemical and materials sciences. The contributions by the authors include nano-crystalline tricalcium silicate bio-cement, antibacterial activity, solid-state reaction, sol-gel approach, 2,3-triazole-acetaminophen hybrids, commercial acetaminophen tablets, in-silico adme-tox properties, Huisgen reaction-based method, quinoline derivatives, multidrug resistance, back propagation neural networks, decision trees, k-nearest neighbors, toluene di-isocyanate, gelling catalyst, flexible polyurethane foam, metal matrix composites, boron carbide, oil-hardened non-shrinking, tribological investigations, response surface analysis, aromatic acetamides derivatives, aromatic iodination reaction, microwave technique, organometallic reagents, molybdenum ditelluride, transition metal dichalcogenides, field-effect transistors, hexagonal boron nitride, charge transfer, pyrazole moiety, acetic acid, vilsmeier-haack reagent, knoevenagel condensation, ferrotoroidial properties, quasi-crystals, tensor-tensor relations, rotational symmetries, plastic pollutants, microplastics, environmental pollution, black sea. This book contains various materials suitable for students, researchers, and  academicians in the field chemical and materials sciences.


Chapters


In this work, the effect of symmetry on some ferrotoroidial properties of quasi-crystals with 5-fold, 8-fold, 10-fold and 12-fold symmetries using group theoretical methods are dealt with. The number of independent constants is calculated and tabulated which helps in describing the ferrotoroidial properties of the quasi-crystals. Like crystals, quasi-crystals are ordered structures in which continuous translational and rotational symmetries are broken.  In both cases, there remains a discrete set of transformations invariant.  The symmetries and group theory is of greatest importance to scientists who want to reveal the characteristic features of physical properties of quasi-crystals just from their symmetries but not from the details of atomic and inter-atomic interaction.  This chapter gives a brief account of group theoretical methods of studying the effect of symmetry of some ferrotoroidial properties of quasi-crystals with 5-fold, 8-fold, 10-fold and 12-fold symmetries and the number of independent constants required to describe the ferrotoroidial properties of quasi-crystals.

Optimization of Wear Behavior in Al-6061-B\(_4\)C Composites Using Taguchi Technique and Response Surface Analysis

B. Manjunatha, H. B. Niranjan, S. Raghavendra, K. G. Satyanarayana

Current Innovations in Chemical and Materials Sciences Vol. 9, 1 May 2024, Page 11-31
https://doi.org/10.9734/bpi/cicms/v9/8733A

Metal Matrix Composites (MMCs) have been widely investigated and used in automobile and aerospace industries due to their advantages of improved strength, stiffness and increased wear resistance over monolithic alloys. Also considering limited reports on the study of weight % influence on wear characteristics of Al-6061-Boron Carbide (B4Cp) composites. This study presents the effect of weight % of B4Cp in Al-6061 alloy matrix on wear loss during dry sliding wear in pin-on-disc tribometer at different wear parameters against oil-hardened non-shrinking (OHNS) steel disk at room temperature. The composites are prepared by the stir casting technique. Taguchi is a statistical tool for acquiring data in a controlled way and is used to analyze the influence of process variables through the design of experimentation. Tribological investigations were examined according to the L9 orthogonal array of Taguchi. The influence of % of reinforcement along with load, speed and distance were examined for the wear loss of composites. The results, analysed using Taguchi and Response Surface Method to understand the significance of considered parameters (percentage of reinforcement, speed, time and load) on wear loss, revealed increased wear resistance of composite with increasing B4C particles. The observed results have been explained based on the microstructural behaviour and response surface of wear-tested composites. The study concludes that it is possible to prepare Al 6061-B4C composites using the stir casting technique, which exhibits improved hardness, wear resistance, and tensile strength with increasing reinforcement content.

MoTe2 (molybdenum ditelluride) is a two-dimensional material that has gained significant interest in the field of electronics because of its unique electronic properties. 2H MoTe2 (molybdenum ditelluride) has generated significant interest because of its superconducting, nonvolatile memory, and semiconducting of new materials, and it has a large range of electrical properties. The combination of transition metal dichalcogenides (TMDCs) and two-dimensional (2D) materials like hexagonal boron nitride (h-BN) in lateral heterostructures offers a unique platform for designing and engineering novel electronic devices. We report the fabrication of highly conductive interfaces in crystalline ionic liquid-gated (ILG) field-effect transistors (FETs) consisting of a few layers of MoTe2/h-BN heterojunctions. An optical microscope was used to characterize the structural morphology and three-dimensional schematics of the transistor, including the thickness of the MoTe2 and h-BN thin films. In our initial exploration of tellurium-based semiconducting TMDs, we directed our attention to MoTe2 crystals with thicknesses exceeding 12 nm. Our primary focus centered on investigating the transport characteristics and quantitatively assessing the surface interface heterostructure. Our transconductance (gm) measurements indicate that the very efficient carrier modulation with an ILG FET is two times larger than standard back gating, and it demonstrates the unipolarity of the device. The ILG FET exhibited highly unipolar p-type behavior with a high on/off ratio, and it significantly increased the mobility in MoTe2/h-BN hetero-channels, achieving improvement as one of the highest recorded mobility increments. Specifically, we observed hole and electron mobility values ranging from 345 cm2 V-1 s-1 to 285 cm2 V-1 s-1 at 80 K. We predict that our ability to observe the intrinsic, heterointerface conduction in the channels was due to a drastic reduction of the Schottky barriers, and electrostatic gating is suggested as a method for controlling the phase transitions in the few layers of TMDC FETs. Moreover, the simultaneous structural phase transitions throughout the sample, achieved through electrostatic doping control, present new opportunities for developing phase change devices using atomically thin membranes.

Iodination of Aromatic Acetamides Derivatives Using Iodine and Iodic Acid under Both Conventional Method and Microwave Irradiation Technique

Arvind Patil, Sainath Zangade, Archana Vibhute, Sarla Kalyankar

Current Innovations in Chemical and Materials Sciences Vol. 9, 1 May 2024, Page 46-52
https://doi.org/10.9734/bpi/cicms/v9/7734E

The aromatic iodination reaction is an important electrophilic substitution reaction and the resultant Iodo products are useful intermediate in organic synthesis. Iodoacetamides were synthesized by iodination using iodine and iodic acid as an iodinating reagent in ethanol under conventional methods as well as microwave irradiation. Microwave technique has several advantages over conventional technique in terms of simple reaction procedure, easy work up and yields of product. The study findings revealed that both conventional and microwave-assisted procedures resulted in the corresponding iodinated compounds with excellent yields and high regioselectivity at the para position. The synthesized Iodo compounds were confirmed by IR, 1H NMR, Mass, and halogen analysis.

Microplastic Pollution Profile in the Black Sea Region

Erkan Kalipci, Huseyin Cuce, Fulya Aydin Temel, Mehmet Ali Dereli, Aysun Turkmen

Current Innovations in Chemical and Materials Sciences Vol. 9, 1 May 2024, Page 53-76
https://doi.org/10.9734/bpi/cicms/v9/8473E

In recent years, plastic pollutants have been mixed into ecosystems with different size variations as megaplastic, macroplastic, mesoplastic and microplastic due to their use in a wide range of sectors. Based on scientific data, the goal of this study was to provide an overview of the structure of research on the presence and dispersal of microplastics (MP) mixed into the environment in the Black Sea region. A total of 100 peer-reviewed articles related to the topic were considered in the review article. The current state of microplastic pollution in Türkiye Black Sea coast environments which includes marine, lake, stream and freshwater ecosystems, as well as aquatic organisms, and sources and characteristics of microplastic pollution were reviewed narratively. As a result, these emerging microplastics affect the socio-cultural-economic aspects through negative impacts on endemic aquatic species, biodiversity, nature tourism, wetland habitats, aquaculture, food chain, and environment-public health. The Black Sea is at risk for microplastic pollution as a result of the discovery of relatively high concentrations of microplastics in its water and aquatic organisms. This has demonstrated the urgency of looking into the causes, movements, and impacts of microplastics on aquatic life in lakes, streams, and oceans. It is advised that awareness-raising campaigns be launched immediately in collaboration with local governments, pertinent public institutions and organizations, and non-governmental organizations. Regular microplastic monitoring studies should be conducted in Türkiye, not only in the Black Sea Region but in all provinces.

The present investigation is related to the construction of novel 3-(3-bromophenyl)-2-(1,3-diphenyl-1H-pyrazol-4-yl)acrylic acid by reacting methyl 1,3-diphenyl-1H-pyrazole-4-carboxylate with 3-bromophenyl aldehyde. The hydrazone prepared from acetophenone and phenyl hydrazine was subjected to the Vilsmeier-Haack reagent and after the usual workup, 4-formyl pyrazole was obtained. The 4-formylpyrazole was further converted into methyl pyrazole-4-carboxylate via various intermediates such as (1,3-diphenyl-1H-pyrazol-4-yl)methanol, 4-(chloromethyl)-1,3-diphenyl-1H-pyrazole, and 2-(1,3-diphenyl-1H-pyrazol-4-yl)acetonitrile. The methyl 1,3-diphenyl-1H-pyrazole-4-carboxylate is a key scaffold that was further used for Knoevenagel condensation with substituted aldehydes to get the (pyrazol-4-yl)acetic acid derivatives. All intermediates and the final target were characterized by their spectral data.

The synthesis of tricalcium silicate phases in nanoscale particles was achieved by two distinct techniques: the solid-state reaction and the sol-gel approach. The solid-state procedure depends on the direct firing of a mixture of molar ratios of ultra-pure calcium carbonate and silicon dioxide at around 1500°C, whereas the sol-gel method is dependent on when calcium nitrate tetrahydrate and tetraethyl orthosilicate combine at pH = 4.5, a C3S gel is created. An investigation was conducted to compare the two produced powders using various techniques such as infrared spectroscopy, scanning electron microscopy (SEM), pH values, calcium ion concentration, micro-hardness test, and X-ray diffraction analysis. The agar diffusion method is used to assess the antibacterial activity of free-released Ca2+ ions. The results show that compared to the sample made using a solid-state process, the C3S powder synthesized using the sol-gel approach has higher chemical reactivity with an increasing rate of hydration reaction. The sol-gel sample has a higher pH and calcium ion concentration, a more alkaline hydration medium, improved hardness values, and a faster setting time. The test sol-gel sample's higher influence from Ca ions generated throughout the hydration process allowed it to demonstrate substantially better antibacterial activity.

A combination of two promising pharmacophore cores like 1,2,3-triazole (TA) and acetaminophen (APAP) in a single molecular entity could be useful in the lead optimization step of drug research. Therefore, designing and preparing new conjugated TA-APAP molecules is an important and actual task. This book chapter describes an impressively efficient catalyzed Huisgen reaction-based method for preparing a series of new 1-substituted 1,2,3-triazole-acetaminophen hybrids. The developed method, which does not require chromatography column separation, is a practical and efficient solution. It consists of the initial efficient O-propargylation reaction of APAP and subsequent CuBr(PPh3)3-catalyzed [3+2] cycloaddition reaction between O-propargylated APAP and diverse organoazides (R-N3) in the presence of tert-BuOH: H2O (1:1) system. APAP was easily obtained from expired commercial tablets using solid-liquid extraction as a starting material. An interesting nitric oxide-releasing 1,2,3-triazole hybrid of APAP was also obtained straightforwardly employing the developed method. These new drug hybrids were obtained with good yields (64–93%). According to the in-silico ADME-Tox assessment studies performed in this work and literature analysis, these hybrids could be interesting models in search of new pharmacological nontoxic agents endowed with anti-inflammatory and anticancer properties.

Impact of Formulation Variables on 32 kg/m\(^3\) Flexible Polyurethane Foam

Jaya Maitra, Harshi Jaiswal, Mahesh N. Gopalasamudram, Mukesh Sharma

Current Innovations in Chemical and Materials Sciences Vol. 9, 1 May 2024, Page 130-156
https://doi.org/10.9734/bpi/cicms/v9/3570G

Polyurethanes are polymers made up of urethane linkages, which are generated by exothermic reactions between isocyanates containing more than one reactive isocyanate group (-NCO) per molecule and alcohols having two or more reactive hydroxyl (-OH) groups per molecule (diols, triols, and polyols). Polyurethane foams are further classified as rigid, semi-rigid, and flexible foams. The comfort, breathability, flexibility, and robustness of flexible polyurethane foams (FPU) make them especially desirable in the mattress, automotive, and upholstery sectors. This study investigates the effect of various formulation variables on flexible polyurethane foam (FPU) of a density of 32 kg/m3. A detailed observatory analysis is performed to figure out the impacts of toluene di-isocyanate (TDI), water, surfactant, stannous octoate, and amine on unfilled 32-density FPU foam. The concentration of each component was manipulated to study its influence on the conduct and quality of the PU foam. All other factors that affect the final foam's quality, such as chemical temperature, mixing speed, ambient temperature, and humidity, were controlled to minimize their influence and precisely monitor the effects triggered solely by varying chemical concentrations in the FPU foams. For comparative purposes, an ideal foam with the correct amount of chemicals was developed. Comparative findings indicated that amine influences the porous nature of the resultant material, silicone plays a crucial role in delivering strength and stability to the cells and cell struts, stannous octoate provides the foam the strength required to sustain its structural integrity, and TDI has a significant impact on the hardness of the foam. Water additionally functions as a blowing agent which is essential to initiate the foam to rise from liquid components to a compressible solid. Each ingredient has a considerable impact on the chemistry, foaming procedure, and physical characteristics of the finished material. In this study, we discussed some of the more prevalent issues that arise due to insufficient or excessive concentration of chemicals on the development, and quality of the resultant polyurethane foam and offered an understanding of the chemistry and underlying reasons for these problems. This chapter delivers an insightful comprehensive description to the novices in the PU field, researchers and industrial professionals about the correlations between the FPU's structure, physical characteristics, formulation compositions, and chemical mechanisms.

Optimizing Quinoline Derivatives for ABCB1 Inhibition: A Machine Learning Approach to Combat Multidrug Resistance in Cancer

Mouad Lahyaoui, Riham Sghyar, Yousra Seqqat, Fouad Ouazzani Chahdi, Ahmed Mazzah, Amal Haoudi, Taoufiq Saffaj, Youssef Kandri Rodi

Current Innovations in Chemical and Materials Sciences Vol. 9, 1 May 2024, Page 157-184
https://doi.org/10.9734/bpi/cicms/v9/8483E

A vast array of human tumors contain multidrug resistance (MDR) proteins linked to the ATP-binding cassette family, which lead to treatment failure. One of the mechanisms of multiple drug resistance is the overexpression of efflux pumps, like ABCB1. In order to predict the inhibitory biological activity towards ABCB1, the goal of this paper is to develop a robust quantitative structure-activity relationship (QSAR) model that best describes the correlation between the activity and the molecular structures. Using various linear and non-linear machine learning (ML) regression techniques, such as k-nearest neighbors (KNN), decision trees (DT), back propagation neural networks (BPNN), and gradient boosting-based (GB) methods, a series of quinoline derivatives of eighteen compounds were examined in this regard. Their goal is to identify the source of these compounds' activity in order to create new quinoline derivatives that have a stronger effect on ABCB1. A total of sixteen machine learning (ML) predictive models were created using varying numbers of 2D and 3D descriptors. The statistical metrics root mean square error (RMSE) and coefficient of determination (R2) were used to assess the models. With one descriptor, represented by R2 and RMSE of 95% and 0.283, respectively, a GB-based model, specifically catboost, achieved the highest predictive quality among all developed models. The outward-facing p-glycoprotein (6C0V) was the target crystal structure for molecular docking studies, and the results showed strong binding affinities via both hydrophobic and H-bond interactions with the relevant compounds. At -9.22 kcal/mol, the 17 has the highest binding energy. As a result, it is possible that structure 17 will prove to be a useful potential lead structure for the synthesis and design of more effective P-glycoprotein inhibitors that can be combined with anti-cancer medications to manage cancer multidrug resistance.