M.Phil / MS

Permanent URI for this collectionhttps://repository.cuilahore.edu.pk/handle/123456789/30

This collection archives the complete set of theses produced by students of the COMSATS University Islamabad, Lahore Campus.

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2 Deoxy-D-ribose Releasing Sodium Alginate Based Hydrogels for Burn Wounds and Diabetic Ulcers
(Library Information Services COMSATS University Islamabad Lahore Campus, 2021-02-25) SAFINA ABID; CIIT/FA19-R06-004/LHR; Dr. Muhammad Yar; LHR TP 7331
2 Deoxy-D-Ribose has important biomedical applications due to its ability to stimulate angiogenesis, particularly in chronic and diabetic wound healing. The goal of this study was to see if manufactured tube hydrogel accelerates wound healing by stimulating angiogenesis in rats. 2 Deoxy-D-Ribose (2dDR), a small sugar, was loaded into sodium-alginate to produce a tube hydrogel. FTIR analysis confirmed the presence of sodium-alginate functional groups in freeze dried membranes. Drug release studied indicated that that approximately 98% of 2dDR was released between 1-7 days, that is beneficial for angiogenesis and wound healing. Antibacterial test revealed indicate that the sugar could not be metabolized by strains of E. Coli and Staphylococcus aureus. The rat models treated with alginate blank-Gel significantly promote wound healing and the 5% of 2 Deoxy-D-Ribose further significantly showed a rapid full thickness wound healing up to day 14 in contrast to untreated rat. Hair regeneration in rat model showed extensive hair follicle regrowth in 5% of 2 Deoxy-D-Ribose treated portion as compared to other groups. All these experiments confirm that these 2 Deoxy-D-Ribose (2dDR) tube hydrogel is suitable to use for stimulating angiogenesis and maintaining moist environment to accelerate wound healing applications
2-Deoxy-D-Ribose Releasing Chitosan/Collagen Based Pro-Angiogenic Skin Substitutes for Diabetic and Burn Wounds
(Library Information Services COMSATS University Islamabad Lahore Campus, 2020-02-19) Muhammad Waqar Younas; SP19-R06-021; Dr. Muhammad Yar
Chronic diabetic foot ulcers and severe burn injuries (i.e., full-thickness burns) cause extensive damage and are often complicated to heal and are burden on the economy. Slow or delayed blood vessel formation is the main reason for the delayed or non-healing of wounds [1]. It is estimated that in the year 2015 almost 8.8% of adult peoples were suffered from diabetes and the number of the diabatic patient is expected to increase at an alarming rate of 10.4% up to the year 2040 world-wide [2]. Diabetic patients suffer from non-healing wounds and the expanding rate of diabatic patients will increase the threats of chronic wounds. The development of cost-effective materials that can support angiogenesis is highly desired to prepare advance wound dressings [3]. In the current research, we developed the chitosan-based hydrogels through the freeze gelation method and utilized them as a 2-Deoxy-D-ribose (2dDR) carrier dressing. 2-Deoxy-D-ribose (2dDR) is a simple polysaccharide having ability to up regulate the release of VEGF in a more controlled way to support wound healing phenomenon in slow healing diabetic wounds [4]. Release studies of 2dDR were measured by using Bial’s orcinol assay. Swelling studies were performed to investigate the solution absorption capacity. Mechanical testing was performed to study the flexibility and tensile strength. Results indicated the developed material could be utilized as a cost-effective pro-angiogenic dressing material for diabetic and burn wounds.
3D Printing of Novel Anti-bacterial Polymer Composite Auxetic Structures for Biomedical Meshes
(Library Information Services COMSATS University Islamabad Lahore Campus, 2023-02-26) Asad Maqsood; FA21-R06-021; Dr. Eng. Farasat Iqbal; LHR TP 8451
Hernia repair treatment is one of the common surgical procedures globally. Increasing prevalence of surgeries has led to many complications in the human body. Successful treatment of hernia repair is necessary in preventing critical outcomes such as foreign body rejection, lack of biocompatibility and high adhesion to the abdomen wall. Ideal mesh for hernia repair is still in debate. 3D Printing of hernia meshes can reduce many surgical complications due to its long-term benefits. Mesh size, shape, material properties, weight to volume ratio, thickness and flexibility etc. can be compared using the Additive Manufacturing technique. Auxetic structures are metamaterials having Negative Poisson’s Ratio (NPR). They possess higher loading and stretching effect as compared to conventional meshes. Polypropylene is of greater interest for surgical 3D Printed hernia meshes because of its non-biodegradable nature. Pore size and thickness of the meshes are the major controlling parameters for the 3D Printed auxetic and non-auxetic hernia meshes. Coatings of 3D Printed hernia meshes using ZnO NPs enables the antibacterial properties in the hernia meshes. The 3D Printed meshes are also used in anti-bacterial applications avoiding systematic toxicity. The selected 3D Printed auxetic and non-auxetic hernia meshes were characterized using the Fourier Transform Infrared (FTIR) Spectroscopy, Scanning Electron Microscopy (SEM) and Optical Microscopy. The mechanical strength and stability can be determined using the Dynamic Mechanical Analysis (DMA). Temperature and frequency sweep analysis were performed respectively. In UTM, based on the stress-strain curves breaking strain, maximum force and stiffness were computed. Anti-bacterial activity using the broth dilution method confirms the antibacterial effects of the coated auxetic and non-auxetic hernia meshes. Useful information for the selection of possible medical applications for auxetic and non-auxetic meshes and the design process of 3D printed implants are provided. Therefore, the 3D Printed coated nanocomposite auxetic mesh can be a promising candidate for hernia repair in the future.
A Comparative Study of Different DFT Functionals on the Nonlinear Optical (NLO) Properties of Some NLO Prototypes
(Library Information Services COMSATS University Islamabad Lahore Campus, 2020-02-19) Alina Waheed; SP19-R06-018; Dr. Mazhar Amjad Gilani; LHR TP 6521
he present study spotlights the fundamental insights about four different classes of functionals and their efficacy to calculate the nonlinear optical (NLO) and linear properties. For this study, urea and (p-NA) para-nitroaniline molecules are used up as reference organic molecules. For comparative analysis, there is a dire need of such database to be utilized by the researchers. We have reported a range of functionals including hybrid (B3LYP, PBE1PBE, BHandHLYP), meta-hybrid (M06, M06-2X, M06-HF, M06-L), long-range corrected (CAM-B3LYP, LC-BLYP, LC-B97D, LCB97D3) along with dispersion correction (ωB97, ωB97X, ωB97XD, HSEH1PBE). These groups are evaluated and their efficiency to calculate linear and NLO properties is graphically compared with each other. NLO properties including anisotropic and linear isotropic polarizabilities, dipole moment, second- and third- order polarizabilities were analysed using their corresponding groups and there functionals. The presented results will help researchers to compare their calculations for the properties of NLO in different species. The current study highlights the importance of different functionals and their methods to be employed on various organic and inorganic species to study and evaluate their hyperpolarizabilities. The dipole moment of urea has been found to be 5.14 D which is close to experimentally determined value of 4.56 D. Similarly, the respective experimental and theoretical values of average second order polarizability as calculated by ωB97XD are quite close to each other. Interestingly, similar values of LC-B97D and LC-B97D3 for all the calculated parameters are obtained corresponding to urea and p-NA. A good agreement has been noticed among geometries, total electronic dipole moments and NLO polarizabilities on comparative basis. In addition, the (MEP) molecular electrostatic potential and (FMO) frontier molecular orbital map analyses are executed for the visual insight of charge transfer and predicting the reactive sites. In short, the current work provides significant methods to study the dipole moment, bond lengths, bond angles, static and frequency dependent second order and third-order polarizabilities. linear isotropic and anisotropic polarizabilities. Hence, the present results will attract the scientific community to compare their experimental work on various organic species with our results of urea and p-NA. These compounds are widely used as reference species in experimental and theoretical appraisal in the field x of nonlinear and linear optics. The current investigation will evoke scientific interest regarding the promising comparison of NLO properties in various organic species which can be beneficial in modern hi-tech applications.
A DFT Study of Dopamine Functionalized Borospherenes for Effective Cancer Treatment
(Library Information Services COMSATS University Islamabad Lahore Campus, 2020-02-19) Iqra Karim; SP19-R06-003; Dr. Sobia Tabassum; LHR TP 6507
Cancer has become one of the major threats to human life. Cancer therapies also bear the risk to health tissues. An effective approach to safe health cells is the integration of photothermal properties in the targeted chemotherapeutic system. In the present study, the targeted drug-carrying capacity of dopamine functionalized borospherene has been explored with the help of DFT. The results reveal that functionalization has a strong influence on geometrical, electronic, and thermodynamic properties of borospherene. The drug-loaded on functionalized borospherene has reduced the bandgap up to 2.104 eV. The reduction in band gap is fully supported by the density of states. The thermodynamic data confirms the exothermic and spontaneous nature of adsorption. NBO analysis confirms the charge transfer from drug and dopamine towards borospherene. Functionalization of dopamine extraordinarily increases the molecular descriptors parameters. The softness and electrophilicity index values increased for the drug-loaded on functionalized borospherene to 0.48 eV and 7.51 eV respectively. Similarly, the dipole moment also increases from 11.86 Debye to 21.94 Debye increasing the polarity. Moreover, the values of chemical hardness and chemical potential decrease from 1.45 eV to 1.05 eV and -3.71 eV to -3.97 eV respectively. This shows improved stability and reactivity of the functionalized borospherene than the drug load on pristine borospherene. All these are favorable drug delivery capacity of functionalized borospherene system. The SERS-Raman spectrum of functionalized borospherene shows more intense peaks at 1500-2000 cm- 1 and 3000-4000 cm-1 than the drug-loaded on pristine borospherene which has one intense peak at 1500-2000 cm-1. It means that functionalization improves the detection of the drug. Similarly, UV spectrum also shows that the maximum absorption increases from wavelength 501 nm to 581 after functionalization and a weak signal also appears at 703 nm.
A First Principle Study on Sensing Properties of Twisted Nanographenes Towards Phosgene, Thiophosgene and Formaldehyde
(Library Information Services COMSATS University Islamabad Lahore Campus, 2021-02-24) Naila Sattar; FA19-R06-007; Dr. Mazhar Amjad Gilani; LHR TP 7324
The harmful chemicals like chemical warfare agents (CWAs) and toxic industrial chemicals (TICs) are extremely pernicious to the climate and living systems. The efficient detection and removal of these noxious chemicals in limited time span is essential for the human health and environmental security. Twisted nanographenes have great applications in the fields of energy storage and optoelectronics, but their applications as sensors are rarely described. Therefore, we have explored theoretically the sensitivity and selectivity of twisted nanographenes C32H16, C64H32 towards the harmful chemicals like phosgene, thiophosgene and formaldehyde. Here, we elaborate the phenomena of adsorption of the selected toxic chemicals on twisted nanographenes' surface within the framework of density functional theory (DFT). Adsorption interpretation is depending upon the optimized geometries, adsorption energies, NBO (natural bond orbital) charge transfer, frontier molecular orbital (FMO), absorption (UV-Vis), NCI (non-covalent interaction) and QTAIM (quantum theory of atoms in molecules) analyses. Results of interaction energies reveal the physiosorption of the toxic chemicals on the twisted nanographenes surface, which mainly arise due to the non-covalent interactions. The non-covalent nature of adsorption of toxic chemicals on twisted nanographenes surface is also ascribed by the NCI and QTAIM analyses. Most favorable adsorptions of the selected toxic chemicals occur at the edges of the distorted moiety (central ring). The average band gap changes (%Eg) and %sensitivity is quantitatively determined by the molecular orbital analysis, to evaluate the sensitivity of twisted nanographenes. Among the selected chemicals, the sensing of thiophosgene (ThP) is prominent on the twisted nanographenes surface, having interaction energies of -8.19 and -12.14 kcal mol-1 (in case of C32H16 and C64H32 tNGs), respectively. Therefore, it is concluded that twisted nanographenes can be applied as a potential sensing agent for the detection of toxic chemicals, especially thiophosgene. This x research will help the experimentalists to devise novel sensors based on twisted nanographenes.
A Non-Enzymatic Dopamine Sensor Based on MoS2 Nanosheets Modified Carbon Cloth (CC) Electrode
(Library Information Services COMSATS University Islamabad Lahore Campus, 2020-02-20) Mariam Sabar; SP19-R06-002; Dr. Sara Riaz; LHR TP 6506
Dopaminergic neurons are the source of production of neurotransmitter called as dopamine (DA). It serves as chemical carrier in hormonal, renal, cardiovascular and central nervous system. The behavior of brain related with motivation and reward is controlled by dopamine in humans. The irregular level of dopamine results in many neural diseases which includes Alzheimer’s disease, less attention hyperactivity disease, Parkinson’s disease, schizophrenia as well as restless legs syndrome. It also gives information about probability of drug addiction. For that reason, an accurate method for the detection of dopamine is necessary. Here we described a material consisting of molybdenum disulfide nanosheets (MoS2 NSs) which were deposited on a Carbon Cloth (CC) electrode that is well adapted for sensitive and selective detection of level of dopamine. The molybdenum nanosheets deposited on CC was made by hydrothermal method. The composite was characterized with various characterization techniques like Scanning electron microscope (SEM), Cyclic Voltammetry, Fourier transform infrared spectroscopy (FTIR), Amperometric i-t method and electrochemical impedance spectroscopy. The composite represents excellent electrochemical properties like more electrochemically active surface, large capacitance current, more conductivity and more porosity as shown by different electrochemical studies. The carbon cloth electrode shows good electrocatalytic ability for dopamine oxidation. The electrode operated best at working potential as low as -0.2 V (vs. Ag/AgCl). It responds linearly to dopamine within 0.25mM to 4mM concentration. The sensor has good selectivity, better stability, repeatability and reproducibility.
A Novel Approach to Sustainable Energy through Modified S-g-C3N4@Lignin Catalyst for Model Oil Desulfurization
(Library Information Services, COMSATS University Islamabad, Lahore Campus, 2025) Syeda Ssma Shah; Sp23- R06- 001; Dr. Sadaf ul Hassan; LHR TP 9464
This work reports the oxidative desulfurization of dibenzothiophene in model fuel using Kraft Lignin doped S-graphitic carbon nitride (KL@S-g-C₃N₄), a newly synthesized and eco-friendly catalyst. Thus, the formation of the composite was confirmed using other characterization techniques such as Energy-Dispersive X-ray Spectroscopy (EDX), Raman Spectroscopy, UV-Visible Spectroscopy, X-ray Diffraction (XRD), Fourier Transform Infrared Spectroscopy (FTIR) and Scanning Electron Microscopy (SEM). The result further showed that Kraft lignin (KL) was well adsorbed on to the S-g-C₃N₄ surface. New functional groups created through Kraft lignin adsorption increase surface coverage, add new active sites and improve S-g-C₃N₄ dispersion. The combined action inside the KL@S g-C₃N₄ composite enhances its reactivity and also broadens the optical adsorption range. Optimizing the catalyst's effectiveness and assessing the impact of crucial variables on dibenzothiophene conversion, including catalyst dose, reaction duration, and temperature, were done using the Box-Behnken design approach. The following parameters were found to be ideal for maximal sulfur removal (98.1% conversion from 200 ppm): 40 °C, 0.05 g of catalyst, 37.5 minutes of reaction time, and 1 ml of H2O₂ as the oxidant. The quadratic model was shown to be very accurate (R2 = 0.99), with a negligible lack of fit (p-value = 0.9692) when compared to the pure error, according to statistical analysis using ANOVA. The heterogeneous catalyst showed exceptional longevity by retaining both its structural integrity and its catalytic properties across five consecutive reuse cycles, proving to be a sustainable choice for desulfurization operations.
A Porphyrin based Estimation of Histamine Towards Detection of Meat Spoilage
(Library Information Services COMSATS University Islamabad Lahore Campus, 2023-02-27) Unzila Saeed; CIIT/FA21-R06-014/LHR; Dr. Mian Hasnain Nawaz,; LHR TP 8446
A major barrier to clinical diabetes diagnosis, management, and therapy is accurate histamine monitoring in chicken flesh. Due to their exceptional optical, electrical, and detecting qualities, histamine sensors based on fluorescent 2D material nanocomposites have drawn a lot of interest. The zinc oxide nanoparticles (ZnO NPs) developed in the current research display exceptional sensitivity and selectivity with 5,10,15,20-Tetrakis(4-hydroxyphenyl)-21H,23H-porphine (THPP) dye because of their high surface area, increased number of active sites, and improved common optical and electrical features, Using several characterization instruments such as SEM, XRD, FTIR, RAMAN spectroscopy, UV-Vis and Fluorescence Spectrophotometry morphology, and the surface chemistry chemical content, and fluorescence behaviour of the produced samples were justified. In the designed sensor, the fluorescence quenching of the THPP dye with ZnO-NPs when treated with various concentrations of histamine and without histamine, successfully increased the response of the fluorescent dye. The sensor has a linear range of 1.2 mM to 6.7 mM of histamine and a sensitivity of 3.34% mM-1 with the lower limit of detection i.e., 0.089 mM. Through the use of various molar concentrations of histamine and other analytes, the sensor's selectivity and sensitivity have been verified. Accordingly, based on our findings, the suggested sensor has a high level of discernment and responsiveness in its behaviour of fluorescence quenching efficiency towards histamine
A Study of Mesoporous Ag3 VO4 Photocatalyst with Enhanced Visible-Light-Driven Photocatalytic Degradation of Dyes
(Library Information Services COMSATS University Islamabad Lahore Campus, 2021-02-25) Iqra Mahboob; SP20-R06-008; Dr. Murid Hussain; LHR TP 7562
Presently, the increased rate of pollution has made the preservation of environment a foremost issue worldwide. The visible-light-driven and environment-friendly technique of photocatalysis has marked to be an efficient technology for the resolution of this issue. The technology employs the energy of light photons for the generation of electron-hole pairs at the surface of the semiconductor photocatalyst, which were then employed for the degradation of the toxic compounds. Herein, mesoporous Ag3VO4 photocatalyst has been developed by using the KIT-6 silica hard template. The desired small-sized particles of photocatalysts were produced inside the meso pores of the hard template, which was then removed by the dissolution in the alkaline solution. The obtained material was tested for its superior physicochemical properties by employing a range of characterizations such as FTIR, XRD, Raman, PL, SEM, BET, UV-Vis DRS etc. The obtained material exhibited a very high surface area, high pore volume, possession of monoclinic phase, less recombination of electron-hole pairs, more capability of light harvesting, making the photocatalyst capable enough to generate excellent activity results. The as-synthesized material was employed for the degradation of organic dyes, which were subsequently analyzed by using UV-vis Spectroscopy. The photocatalytic degradation capability of as-synthesized materials was found higher than that of the conventional one, which was attributed to its high surface area, accessibility of a maximized number of active sites, possession of monoclinic phase and less electron-hole recombination characteristic. The kinetic study revealed good compliance with the pseudo-first order reaction mechanism. Similarly, a comprehensive parametric study for the optimization of parameters governing the photocatalytic reaction was conducted. A tentative reaction mechanism was proposed. Furthermore, the recyclability and regeneration tests were carried out to examine the commercial applicability of the anticipated technology.
A Theoretical Exploration of Supramolecular Architectures as High Performance Nonlinear Optical (NLO) Materials
(Library Information Services COMSATS University Islamabad Lahore Campus, 2022-02-26) FA20-R06-001; Aqsa Nisar; Dr. Mazhar Amjad Gilani; LHR TP 7876
Density functional theory (DFT) calculations have been performed for a series of supramolecular assemblies containing azobenzene (Azo-X where X=I, Br and H) and alkoxystilbazole subunits to evaluate their electronic, linear and nonlinear optical properties. These assemblies are derivatives of azobenzene, obtained by the substitution of electron-withdrawing and electron-donating groups onto the molecular skeleton. The interaction energies (Eint) of all the designed supramolecular complexes (IA-IF, IIA-IIF and IIIA-IIIF) range from -1.02 kcal/mol to -7.70 kcal/mol. Electronic properties of these hydrogen/halogen bond driven supramolecular assemblies such as, vertical ionization energies (VIE), HOMO-LUMO energy gap (GH-L), excitation energies, density of states (DOS) and natural bond orbital (NBO) analyses were also computed. The non-covalent interaction index (NCI) and quantum theory of atoms in molecules (QTAIM) analyses have also been performed to validate the nature of inter- and intra-molecular interactions in these complexes. A substantial enhancement in the first hyperpolarizability (βₒ) values of the designed supramolecular complexes has been observed driven by the charge transfer from the pyridyl moiety of alkoxystilbazole to Azo-X. The highest first hyperpolarizability (βₒ) value of 1.3×104 au is observed for supramolecular complex of p-nitro substituted azobenzene with alkoxystilbazole (ID complex). It was confirmed on a purely theoretical basis that both the type of noncovalent interactions present and the substituent group incorporated influence the nonlinear optical response (NLO) of the systems.
Amine Functionalized Mesoporous Silica and Polyurethane Based Membrane for Cationic Natured Dye Removal from Industrial Waste Water
(Library Information Services COMSATS University Islamabad Lahore Campus, 2020-02-19) Muhammad Hassan Sajjad; SP19/R06-014; Dr. Nawshad Muhammad; LHR TP 6517
Textile, leather, printing, paper, plastic and other industries have been producing large amount of waste water containing harmful dyes now a days. Most dyes that are stable to ultraviolet light are not decomposable in the textile industry. They are also immune to aerobic digestion which makes them a long-term water pollutant. To reduce the risk of contamination, dyes should be treated before they are released into rivers. In the last 3 decades, membrane-based separations have become increasingly common and one of the most exciting 21st century technologies. In the process to refine a wide range of fluids from water and waste water to pharmaceutical and chemical materials, membrane technology is an advanced wastewater treatment technology. Membrane procedure is of greater interest because the unit volume is reduced, process water is recycled and useful materials are recovered for other uses. The current research work was focused on the careful analysis of literature, the research gap and the necessary findings for selecting polymers and the suitable additives for cationic dye removal. Polyurethane displayed a strong anti-fouling property that’s why PU has been chosen as a basic polymer. Since, PU did not provide all the required properties of fabricating membrane that’s why novel composites are blended with it as an additive. Thus, the APTES and MCM-41 based covalent bounded dual natured fillers are prepared that is mixed in appropriate amount (2.5%, 5%, 7.5% and 10%) with PU, which provides high surface area in low volume in the membrane matrix. FTIR analysis was used to elaborate the internal chemistry of polymer and amine/silica based filler, whereas AFM surface morphology described the homogenous distribution of compositional element in membrane blend via its 3D images. AFM technique is also used for grain analysis and surface roughness data. Detail antifouling properties with membrane dye resistance ability described that MCM-41/APTES based membranes just showed 10-11 % ir-reversible resistance with 88-89% flux recovery against dye contaminants. Negligible leaching, higher water adsorption and lower pore size and lesser surface roughness recommend the membrane to be used in dye separation filtration, two model dye name as crystal violet dye (MW: 407.979 g/mol) and Pink dye (MW: 879.86 g/mol) were selected for filtration processes. Results revealed that MCM-41/APTES membrane provided 82-87% clearance rate.
Amino Acid Based MOF: A Promising Green Material for Electrochemical Sensing of Heavy Metal Ions (HMIs)
(Library Information Services, COMSATS University Islamabad, Lahore Campus, 2025) Hooria Aslam; CIIT/SP24-R06-008/LHR; Dr. Lubna Sherin; LHR TP 10017
Heavy metal ion (HMI) contamination in freshwater resources has become a serious environmental and public health concern worldwide. Toxic metals such as lead (Pb) and mercury (Hg) can accumulate in living organisms and pose significant health risks due to their persistence and non-biodegradable nature. Therefore, the development of efficient and sensitive methods for the detection of HMIs in water is essential before its utilization for domestic, agricultural, and industrial purposes. This study presents the synthesis of an amino acid-based Metal–Organic Framework (MOF) as a green and effective material for electrochemical sensing of heavy metal ions. An energy-efficient microwave-assisted synthesis method was employed to prepare a MOF using bismuth and cobalt as central metal ions and L-tyrosine as the organic linker. L-tyrosine, a naturally occurring and biocompatible amino acid, was selected to enhance the environmental sustainability of the synthesized material. Microwave synthesis offers several advantages, including reduced reaction time, lower energy consumption, high product yield, and minimal environmental impact. The synthesized MOF exhibited excellent surface characteristics suitable for sensing applications. The incorporation of the ionic liquid BMIM BF₄ significantly improved the electrical conductivity, increased the availability of adsorption sites for heavy metal ions, and enhanced the sensing performance of the material. The developed electrochemical sensing platform demonstrated a large active surface area, efficient charge transfer capability, enhanced conductivity, and good operational stability. The structural and physicochemical properties of the synthesized composite were characterized using Fourier Transform Infrared Spectroscopy (FTIR) and X-ray Diffraction (XRD) techniques. Furthermore, the electrochemical performance of the MOF-based electrode (L-Tyr-BiCo/IL/GCE) was evaluated through cyclic voltammetry and electrochemical impedance spectroscopy. The results indicate that the developed amino acid-based MOF is a promising green material for the sensitive and reliable detection of heavy metal ions in aqueous environments
Ammonia Generation via N2 Reduction: Exploring the Role of Transition Metals Doped B12C6N6 Nanocage as Single Atom Catalyst
(2025) Ayesha Batool CIIT/FA23-R06-008/LHR; Prof. Dr. Mazhar Amjad Gillani; LHR TP 9685
Ammonia (NH₃) is a crucial chemical used in fertilizer production and is now being recognized as a carbon-free hydrogen transporter for renewable energy applications. Despite its significance, the commercial synthesis of NH₃ relies primarily on the century- old Haber-Bosch process, which consumes large amounts of fossil fuels and contributes significantly to global CO₂ emissions. As a result, establishing sustainable, low-energy routes for ammonia production under moderate settings has become a top research focus. The electrochemical nitrogen reduction reaction (eNRR) is a promising option, but its practical application is limited by slow N₂ activation kinetics, low Faradaic efficiency, and competition with the hydrogen evolution reaction (HER). The TM-doped B₁₂C₆N₆ nanocages as enhanced single-atom catalysts (SACs) for effective electrochemical NH₃ production are examined. In this study, density functional theory (DFT) simulations are performed to assess the structural integrity, thermodynamic stability, adsorption behavior, and electrical characteristics of different TM@B₁₂C₆N₆ combinations. Interaction energy is calculated to investigate the stability of all transition metal-doped boron carbon nitride (B₁₂C₆N₆) complexes, with the highest interaction energy observed for Sc@B₁₂C₆N₆. Moreover, electronic analyses, such as Frontier Molecular Orbital (FMO), Electron Density Difference (EDD) mapping, Natural Bond Orbital (NBO), and Quantum Theory of Atoms in Molecules (QTAIM), are used to investigate orbital interactions, charge transfer dynamics, and bonding characteristics during N₂ adsorption and reduction. The adsorption of molecular nitrogen on the TM@B₁₂C₆N₆ complexes exhibits negativex adsorption energy, confirming the exothermic nature of N2 adsorption. Among the screened candidates, the vanadium-doped nanocage (V@B₁₂C₆N₆) demonstrates outstanding catalytic performance, characterized by strong and favorable N₂ adsorption, effective electron donation/back-donation interactions, and robust bonding properties, as proven by QTAIM parameters. The EDD and NBO investigations show a considerable charge redistribution between the active site and the N₂ molecule, enhancing its activation. The predicted energy barrier for the potential-determining step (PDS) is -1.72 eV, indicating the catalyst's thermodynamic feasibility for efficient ammonia synthesis. This study emphasizes that the TM@B₁₂C₆N₆ complexes, i.e., V@B₁₂C₆N₆ system, serve as a viable SAC platform for sustainable ammonia production. Atomic-level insights guide the design of next-generation eNRR catalysts with higher selectivity and energy efficiency.
Anti-Biofilm Activity of Medicinal Plants Extracts against Burn Isolates
(Library Information Services COMSATS University Islamabad Lahore Campus, 2020-02-19) Waseem Akram; FA18-R06-014; Dr. Muhammad Javid Iqbal; LHR TP 6493
Out of complications, burnt skin is a leading medical, social and economic problem. Proper management of burn wounds is complicated and involves a lot of necessary measures. This study aims at evaluation of clinical and microbial characteristics of burn infections and effects of Ziziphus mauritiana extracts in curing and healing process of burns. Burn wound healing is complicated phenomenon which includes the processes for tissue repairing, elimination of inflammation, granulation, epithelialization and wound contraction. The infections caused by the certain bacteria have become a major challenge in the treatment of burn wounds and has become associated with the morbidity and mortality rates in hospitals. Despite the advances in the medication processes, a great number of world populations still depend upon the traditional medicines. The traditional herbal methods used for the treatment of burns wounds have antioxidant, anti-inflammatory and angiogenic effects. The most common individual isolates in burn patients are Pseudomonas aeruginosa, Klebsiella pneumonia, Proteus mirabilis, Citrobacter sp. Escherichia coli and Staphylococcus aureus. Out of these, Pseudomonas aeruginosa, Staphylococcus aureus and Escherichia coli were selected for the following study. These organisms were sensitive as well as resistant to most of antibiotics. The biofilms of Pseudomonas aeruginosa, Staphylococcus aureus and Escherichia coli were made on glass substrata from the samples taken from the burn wounds by using qualitative and quantitative methods. Activity of Ziziphus mauritiana leaves extracts against the organisms in the form of biofilm was estimated. This study aims at evaluation of Anti-biofilm activity of Ziziphus mauritiana extracts could be developed as an organic medication and safe treatment method for the burn patients.
Antibacterial Drug-Loaded Stimuli-Responsive Electrospun Thin Films for Wound Healing
(Library Information Services, COMSATS University Islamabad, Lahore Campus, 2025) Sawera Malik; CIIT/SP24-R06-015/LHR; Dr. Mustansara Yaqub; LHR TP 10021
This study reports the preparation of pH-sensitive electrospun composite membranes, made of Eudragit L100 and hydroxypropyl methylcellulose (HPMC), and loaded with ciprofloxacin, to heal an infected wound. These membranes had a bead-free, uniform nanofibrous and microfibrous structure with fiber diameter of 633nm and 1.79μm. Introduction of the antibiotic resulted in significant improvement in hydrophilicity with a contact angle reduced from 76.98° to 64.56°, and swelling capacity increased about 430% and thus facilitating absorption of the wound exudate and maintaining a damp microenvironment that allows tissue regeneration. The membranes showed 5.6MPa maximum stress with 3.4% strain in dry conditions and 1.1MPa stress with 12% strain in wet conditions. At pH 7.4, more than 75% membrane is degraded, while at pH 5.6, less than 10% is degraded in 14 days. The drug release at pH 7.4 is almost 77% and less than 20% at pH 5.6. These composite membranes showed pH-dependent degradation and drug-release kinetics.
Antibacterial dual cross-linked hydrogels for Periodontal Regeneration
(Library Information Services COMSATS University Islamabad Lahore Campus, 2022-02-26) Fakhira Bashir; FA20-R06-004; Dr. Sobia Tabassum; LHR TP 7878
Periodontitis is one of the most common gum diseases caused by bacterial infection. It affects teeth's surrounding bone and tissues. It is important to treat the disease promptly as it not only results in tooth loss but also affects the general health of the patient. It is extremely common in young individuals with occurrence rates of approximately 50% across the world. Different graft materials are used to treat periodontal defects, but unpredictable clinical outcomes of existing solutions encourage developing novel materials with enhanced functionality. This study aimed to formulate oval proteins, hydroxyapatite (HA) and PVA based anti-bacterial dual cross-linked hydrogels for periodontal regeneration. Potential non-toxic and biodegradable oxidized alginate, borax and divalent ionic (Cu+2, Zn+2, Ca+2) solutions were used as cross linking agents. Oval proteins act as efficient gelling agent and can mimic the ECM microenvironment. Hydrophilicity, potential bio-degradation, outstanding cytocompatibility, less cytotoxicity, surface alignment features, and self-healing are some of distinctive properties of prepared hydrogels. Hydroxyapatite (HA) is a bio-ceramic and used as bone regeneration material.
Antibacterial Functionally Graded Composite Membrane for Periodontal Regeneration
(Library Information Services COMSATS University Islamabad Lahore Campus, 2021-02-23) Azka Shahid; FA19-R06-026; Dr. Sobia Tabassum; LHR TP 7318
Periodontitis is a gum disease caused by bacterial infections. It damages the soft and hard tissues that clasped teeth position and leads to teeth loss. Periodontal disorder affects 90% of people throughout the world. A functionally graded membrane having mechanical strength, porosity, and good regeneration capability of hard and soft tissue of periodontal offers effective recovery In this study, an antibacterial, functionally, and structurally graded bilayer membrane was synthesized by using a greener crosslinker 2,3- dialdehyde cellulose (DAC). Chitosan (CH), Oval albumin (OA), and crosslinker DAC were used to fabricate the membrane for the soft tissue regeneration. The CH, OA Hydroxyapatite (HA), and Copper substituted hydroxyapatite (Cu-HA) were used to prepare membrane for the growth of hard tissue. To install antibacterial properties and improve biological activity in the proposed membrane HA was substituted with copper. The biopolymer used in this study possesses good regeneration ability. CS is the second most abundant natural biopolymer well known for its biocompatibility, bioactivity. Oval albumin reported to activate cellular adhesion and regenerations. Crosslinker dialdehyde cellulose offers good biocompatibility compared to commonly used toxic poly aldehyde-based crosslinkers. HA is a gold standard biomineral having an excellent ability to regenerate hard tissue. Oxidation of cellulose to dialdehyde cellulose was done by using NaIO4. Four different membrane samples with different amounts of crosslinkers were prepared to evaluate the effect of crosslinkers on membrane strength and biological properties. Prepared samples are named as M: DAC5%, M: DAC10%, M: DAC15%and M: DAC20%. Where M is represented CH and OA. Equal amount of both polymers was used. Crosslinker % was with respect to polymeric matrix. HA and CU-HA are synthesized via the economical co-precipitation method. FT-IR and XRD analysis showed the successful synthesis of HA and Cu-HA. XRD analysis also confirmed the phase pure preparation of Cu substituted HA crystal There is no secondary phase appeared in XRD spectra of HA and Cu-HA. EDS results also supported copper substitution. Porous membranes for hard tissues regeneration were prepared by using prepared HA or Cu-HA with CS and OA. The freeze gelation method was used for the fabrication of membranes. These membranes are named as is M: HA and M: Cu-HA. Two bilayer membranes were prepared by using M: DAC15% as a first layer and second layer M: HA or ME: Cu-HA. These samples are name as Bi-MDAC%15-HA and Bi-MDAC%15-CuHA. The second layer was fabricated over the first layer. Physical and biological tests of the membranes were performed to evaluate the performance of prepared membrane samples.
Application of Hyphenated Analytical Techniques and Chemometrics in Drugs Facilitated Crime: A Forensic Investigation
(Library Information Services, COMSATS University Islamabad, Lahore Campus, 2025) Uswa Adil; FA22-R06-006; Prof. Dr. Zulfiqar Ali; LHR TP 9312
Drug-facilitated crimes are those in which a person is made a victim of a criminal conduct by means of the incapacitating impact of alcohol or illicit drugs. In drugs facilitated crimes (DFCs), advanced analytical techniques are increasingly used for drug identification. They serve as vital investigative tools for handling intricate analytical problems. In a simulated crime scene, the project's goal was to identify and examine CNS depressants (Alprazolam, Diazepam, Tramadol, Buspirone, and Clonazepam) using sophisticated hyphenated analytical techniques and chemometric methods. The principal objective of this research was to use dried spots on cotton, surfaces spiked with different CNS depressants, and beverages like Pepsi, apple juice, and milk to develop realistic crime scene scenes. Techniques including attenuated total reflectance-Fourier-transform infrared spectroscopy (ATR-FTIR), high-performance liquid chromatography-diode array detector (HPLC-DAD), and gas chromatography mass spectrometry (GC-MS) were used to precisely identify and discriminate these drugs. By combining ATR-FTIR with chemometric methods like principal component analysis (PCA) and discriminant analysis (PCA-DA), the precise classification of unknown depressants was accomplished. GC-MS and HPLC-DAD procedures were developed to validate the findings. When CNS depressants were extracted from suspected CNS depressants spots in crime scene samples, acceptable recoveries of 75% to 92% were obtained. As a result, this holistic approach offered reliable and effective techniques for conducting forensic investigations.
B12P12 Nanocage Doped with Transition Metals as a Single Atom Catalyst for Hydrogen Dissociation Reaction (HDR): A DFT Study
(Library Information Services, COMSATS University Islamabad, Lahore Campus., 2025-04-01) Muhammad Arsalan Akram; CIIT/FA23-R06-016/LHR; Dr. Robina Farooq; LHR TP 9690
Energy is the pivotal factor crucial for development and sustainability in every aspect of life. However, it leads to significant environmental harm when it is derived from non renewable resources like fossil fuels. This crucial issue has provoked a vigorous search for alternative energy technologies that are renewable and eco-friendly, to elevate energy efficiency and lower pollution. Hydrogen possesses high energy density, no CO2 emissions, and non-toxicity, making it a promising substitute for non-renewable energy resources. Despite its numerous advantages, there remains a challenge in choosing an appropriate material for hydrogen storage. The hydrogen dissociation reaction (HDR) is a critical step in the hydrogen storage process. HDR requires a catalyst having minimal cost and great catalytic activity. For this purpose, a promising approach in catalysis is the development of single-atom catalysts (SACs). SACs involve the uniform dispersion of a single atom on a suitable substrate. This limits metal usage and results in enhanced catalytic efficiency while lowering expenses. In this research, DFT simulations are employed to explore the adsorption and dissociation of molecular H2 on 1st row transition metal atoms incorporated into B12P12. Each TM@B12P12 complex is examined to distinguish the most stable spin state, as TM show a phenomenon named spin multiplicity. The stability of TM@B12P12 complexes is evaluated through the calculation of interaction energy. Notably, the highest interaction energy is observed for Fe@B12P12, recorded at -2.42 eV. Furthermore, NBO, FMO, IRI, and QTAIM investigations indicate that charge is transferred from B12P12 to the transition metal and validate the covalent connections within the transition metal-doped complexes. The adsorption of molecular hydrogen on the TM@B12P12 complexes has a negative adsorption energy, indicating that H₂ adsorption is exothermic. The homolytic dissociation of H₂ on the Fe@B12P12 complex exhibited the minimum energy activation ix barrier (0.44 eV), emphasizing its promise as a highly effective catalyst for the hydrogen dissociation reaction (HDR). This investigation elucidates the crucial factors that govern the electronic characteristics and catalytic efficiency of TM-doped B12P12complexes in HDR. This understanding facilitates the advancement of innovative hydrogen energy technologies.