Ismail Badran

Bio: Ismail Badran is an academic researcher from An-Najah National University. The author has contributed to research in topics: Chemical vapor deposition & Adsorption. The author has an hindex of 8, co-authored 22 publications receiving 172 citations. Previous affiliations of Ismail Badran include University of Calgary & Qatar University.

Competition of Silene/Silylene Chemistry with Free Radical Chain Reactions Using 1-Methylsilacyclobutane in the Hot-Wire Chemical Vapor Deposition Process

Abstract: The gas-phase reaction chemistry of using 1-methylsilacyclobutane (MSCB) in the hot-wire chemical vapor deposition (CVD) process has been investigated by studying the decomposition of MSCB on a hea...

Adsorptive removal of alizarin dye from wastewater using maghemite nanoadsorbents

Abstract: This is an investigation of the adsorptive removal of anthraquinone dyes, resembled by Alizarin, by utilizing maghemite iron oxide (γ-Fe2O3) nanoparticles in aqueous media. The adsorption process w...

Theoretical and thermogravimetric study on the thermo-oxidative decomposition of Quinolin-65 as an asphaltene model molecule

Abstract: In this study, the thermal oxidation of an asphaltene model molecule, Quinolin-65, was investigated using the density functional theory (DFT) and the second-order Moller–Plesset (MP2) perturbation theory. The reactions studied involved thermal decompositions as well as the interactions between the model molecule and singlet atomic (O1D) and molecular (O21Δ) oxygen. The theoretical study was performed under conditions similar to those of the uncatalyzed thermal oxidation of asphaltenes. A new reaction pathway for the loss of the olefin chain in Quinolin-65 via a 1,3-hydrogen shift mechanism was revealed. Thermogravimetric analysis of Quinolin-65 was also performed and the reaction products were probed by a mass spectrometer. Both the theoretical study and the thermogravimetric analysis concluded that the thermo-oxidative decomposition of Quinolin-65 is a complex multi-step reaction process, which involves different reaction pathways. The thermodynamic parameters obtained in this study showed that the reaction process should start with the loss of the olefin chain in the Quinolin-65 molecule, followed by the oxidation of the aromatic chain, to produce mainly, H2O, CO2, and SO2.

A combined experimental and density functional theory study of metformin oxy-cracking for pharmaceutical wastewater treatment

Abstract: Pharmaceutical compounds are emerging contaminants that have been detected in surface water across the world. Because conventional wastewater treatment plants are not designed to treat such pollutants, new technologies are needed to degrade and oxidize such contaminants. The newly developed oxy-cracking process was utilized to treat the antidiabetic drug, metformin. The process, which involved partial oxidation of metformin in alkaline aqueous medium, proved to decompose the drug into small organic molecules, with minimum emission of CO2, therefore, increasing its biodegradability and removal from industrial treatment plants. The reaction gaseous products were probed by online gas chromatography. The liquid phase before and after oxy-cracking was analyzed for total carbon content by TOC and gas chromatography mass spectrometry. The products formed from the nitrogen-rich drug included ammonia, amines, amidines, and urea derivatives. A reaction mechanism for the oxy-cracking process is proposed. Because the hydroxyl radical (˙OH) is believed to play a central role in the oxy-cracking process, the mechanism is initiated by ˙OH attacks on metformin, followed by single decomposition or isomerization steps into stable products. The reactions were investigated using density functional theory calculations and validated using high quality 2nd order Moller–Plesset perturbation theory energy calculations.

The Conservation of Orbital Symmetry (福井謙一とフロンティア軌導理論) -- (参考論文)

Abstract: Chemistry remains an experimental science. The theory of chemical bonding leaves much to be desired. Yet, the past 20 years have been marked by a fruitful symbiosis of organic chemistry and molecular orbital theory. Of necessity this has been a marriage of poor theory with good experiment. Tentative conclusions have been arrived a t on the basis of theories which were such a patchwork on approximations that they appeared to have no right to work; yet, in the hands of clever experimentalists, these ideas were transformed into novel molecules with unusual properties. In the same way, by utilizing the most simple but fundamental concepts of molecular orbital theory we have in the past 3 years been able to rationalize and predict the stereochemical course of virtually every concerted organic reaction.' In our work we have relied on the most basic ideas of molecular orbital theory-the concepts of symmetry, overlap, interaction, bonding, and the nodal structure of wave functions. The lack of numbers in our discussion is not a weakness-it is its greatest strength. Precise numerical values would have to result from some specific sequence of approximations. But an argument from first principles or symmetry, of necessity qualitative, is in fact much stronger than the deceptively authoritative numerical result. For, if the simple argument is true, then any approximate method, as well as the now inaccessible exact solution, must obey it. The simplest description of the electronic structure of a stable molecule is that i t is characterized by a finite band of doubly occupied electronic levels, called bonding orbitals, separated by a gap from a corresponding band of unoccupied, antiboding levels as well as a continuum of higher levels. The magnitude of the gap may range from 40 kcal/mole for highly delocalized, large aromatic systems to 250 kcal/mole for saturated hydrocarbons. It should be noted in context that socalled nonbonding electrons of heteroatoms are in fact bonding. Consider a simple reaction of two molecules to give a third species, proceeding in a nonconcerted manner through a diradical intermediate I. A + B + [I] + C

Laser-sculptured ultrathin transition metal carbide layers for energy storage and energy harvesting applications

Abstract: Ultrathin transition metal carbides with high capacity, high surface area, and high conductivity are a promising family of materials for applications from energy storage to catalysis. However, large-scale, cost-effective, and precursor-free methods to prepare ultrathin carbides are lacking. Here, we demonstrate a direct pattern method to manufacture ultrathin carbides (MoCx, WCx, and CoCx) on versatile substrates using a CO2 laser. The laser-sculptured polycrystalline carbides (macroporous, ~10–20 nm wall thickness, ~10 nm crystallinity) show high energy storage capability, hierarchical porous structure, and higher thermal resilience than MXenes and other laser-ablated carbon materials. A flexible supercapacitor made of MoCx demonstrates a wide temperature range (−50 to 300 °C). Furthermore, the sculptured microstructures endow the carbide network with enhanced visible light absorption, providing high solar energy harvesting efficiency (~72 %) for steam generation. The laser-based, scalable, resilient, and low-cost manufacturing process presents an approach for construction of carbides and their subsequent applications. Transition metal carbides are attractive for electrochemical energy storage and catalysis, but cost effective preparation on a large scale is challenging. Here the authors use a direct pattern method to fabricate transition metal carbides for supercapacitors and solar energy harvesting for steam generation.

Surface modification of carbon nanotubes with copper oxide nanoparticles for heat transfer enhancement of nanofluids

Abstract: Over the last few years, nanoparticles have been used as thermal enhancement agents in many heat transfer based fluids to improve the thermal conductivity of the fluids. Recently, many experiments have been carried out to prepare different types of nanofluids (NFs) showing a tremendous increase in thermal conductivity of the base fluids with the addition of a small amount of nanoparticles. However, little experimental work has been proposed to calculate the flow behaviour and heat transfer of nanofluids and the exact mechanism for the increase in effective thermal conductivity in heat exchangers. This study mainly focuses on the development of nanomaterial composites by incorporating copper oxide nanoparticles (CuO) onto the surfaces of carbon nanotubes (CNTs). The CNT–CuO nanocomposite was used to prepare water-based heat transfer NFs. The morphological surfaces and loading contents of the CNT–CuO nanocomposite were characterized using field emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS) and thermogravimetric analysis (TGA) while the physical and thermal properties of the water-based nanofluids were characterized using differential scanning calorimetry (DSC), the Mathis TCi system and a viscosity meter for measuring the heat capacity, thermal conductivity and viscosity of the synthesized NFs, respectively. The heat transfer and the pressure drop studies of the NFs were conducted by a horizontal steel tube counter-flow heat exchanger under turbulent flow conditions. The experimental results showed that the developed NFs with different concentrations of modified CNTs (0.01, 0.05 and 0.1 wt%) have yielded a significant increase in specific heat capacity (102% higher than pure water) and thermal conductivity (26% higher than pure water) even at low concentration. The results also revealed that the heat rate of the NF was higher than that of the base liquid (water) and increased with increasing the concentration of nanoparticles. Furthermore, no significant effect of the nanoparticles on the pressure drop of the system was observed.