Search results for: atomic absorption spectrophotometry

Authors: A. Elsayed, M. H. Dewaidar, M. Ghali

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We report on deposition of smooth, pinhole-free, low-surface roughness ( < 4nm) and high optical quality cadmium sulfide (CdS) thin films on glass substrates using our new method based on chemical surface deposition principle. In this method, cadmium acetate and thiourea are used as reactants under special growth conditions for deposition of CdS films. X-ray diffraction (XRD) measurements were used to examine the crystal structure properties of the deposited CdS films. In addition, UV-vis transmittance and low-temperature (4K) photoluminescence (PL) measurements were performed for quantifying optical properties of the deposited films. Interestingly, we found that XRD pattern of the deposited films has dramatically changed when the growth temperature was raised during the reaction. Namely, the XRD measurements reveal a structural change of CdS film from Cubic to Hexagonal phase upon increase in the growth temperature from 75 °C to 200 °C. Furthermore, the deposited films show high optical quality as confirmed from observation of both sharp edge in the transmittance spectra and strong PL intensity at room temperature. Also, we found a strong effect of the growth conditions on the optical band gap of the deposited films; where remarkable red-shift in the absorption edge with temperature is clearly seen in both transmission and PL spectra. Such tuning of both optical band gap and crystal structure of the deposited CdS films; can be utilized for tuning the electronic bands alignments between CdS and other light harvesting materials, like CuInGaSe or CdTe, for potential improvement in the efficiency of all-solution processed solar cells devices based on these heterostructures.

Keywords: thin film, CdS, new method, optical properties

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Authors: Ayat N. El-Shazly, Dina Magdy Abdo, Hamdy Maamoun Abdel-Ghafar, Xiangju Song, Heqing Jiang

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Product water recovery and draw solution (DS) reuse is the most energy-intensive stage in forwarding osmosis (FO) technology. Sucrose solution is the most suitable DS for FO application in food and beverages. However, sucrose DS recovery by conventional pressure-driven or thermal-driven concentration techniques consumes high energy. Herein, we developed a spontaneous and sustainable solar-driven evaporation process based on a photothermal membrane for the concentration and recovery of sucrose solution. The photothermal membrane is composed of multi-walled carbon nanotubes (f-MWCNTs)photothermal layer on a hydrophilic polyvinylidene fluoride (PVDF) substrate. The f-MWCNTs photothermal layer with a rough surface and interconnected network structures not only improves the light-harvesting and light-to-heat conversion performance but also facilitates the transport of water molecules. The hydrophilic PVDF substrate can promote the rapid transport of water for adequate water supply to the photothermal layer. As a result, the optimized f-MWCNTs/PVDF photothermal membrane exhibits an excellent light absorption of 95%, and a high surface temperature of 74 °C at 1 kW m−2 . Besides, it realizes an evaporation rate of 1.17 kg m−2 h−1 for 5% (w/v) of sucrose solution, which is about 5 times higher than that of the natural evaporation. The designed photothermal evaporation process is capable of concentrating sucrose solution efficiently from 5% to 75% (w/v), which has great potential in FO process and juice concentration.

Keywords: solar, pothothermal, membrane, MWCNT

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Authors: Niyti, Aman Deep, Rajesh Kharab, Sahila Chopra, Raj. K. Gupta

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Relatively long-lived transactinide elements (i.e., elements with atomic number Z≥104) up to Z = 108 have been produced in nuclear reactions between low Z projectiles (C to Al) and actinide targets. Cross sections have been observed to decrease steeply with increasing Z. Recently, production cross sections of several picobarns have been reported for comparatively neutron-rich nuclides of 112 through 118 produced via hot fusion reactions with 48Ca and actinide targets. Some of those heavy nuclides are reported to have lifetimes on the order of seconds or longer. The relatively high cross sections in these hot fusion reactions are not fully understood and this has renewed interest in systematic studies of heavy-ion reactions with actinide targets. The main aim of this work is to understand the dynamics hot fusion reactions 18O+ 248Cm and 22Ne+244Pu (carried out at RIKEN and TASCA respectively) using the collective clusterization technique, carried out by undertaking the decay of the compound nucleus 266Rf∗ into 4n, 5n and 6n neutron evaporation channels. Here we extend our earlier study of the excitation functions (EFs) of 266Rf∗, formed in fusion reaction 18O+248Cm, based on Dynamical Cluster-decay Model (DCM) using the pocket formula for nuclear proximity potential, to the use of other nuclear interaction potentials derived from Skyrme energy density formalism (SEDF) based on semiclassical extended Thomas Fermi (ETF) approach and also study entrance channel effects by considering the synthesis of 266Rf* in 22Ne+244Pu reaction. The Skyrme forces used are the old force SIII, and new forces GSkI and KDE0(v1). Here, the EFs for the production of 260Rf, 261Rf and 262Rf isotope via 6n, 5n and 4n decay channel from the 266Rf∗ compound nucleus are studied at Elab = 88.2 to 125 MeV, including quadrupole deformations β2i and ‘hot-optimum’ orientations θi. The calculations are made within the DCM where the neck-length ∆R is the only parameter representing the relative separation distance between two fragments and/or clusters Ai which assimilates the neck formation effects.

Keywords: entrance channel effects, fusion reactions, skyrme force, superheavy nucleus

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Authors: Yong Zhang

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Light has proven to be useful in a wide range of biomedical applications such as fluorescence imaging, photoacoustic imaging, optogenetics, photodynamic therapy, photothermal therapy, and light controlled drug/gene delivery. Taking photodynamic therapy (PDT) as an example, PDT has been proven clinically effective in early lung cancer, bladder cancer, head, and neck cancer and is the primary treatment for skin cancer as well. However, clinical use of PDT is severely constrained by the low penetration depth of visible light through thick tissue, limiting its use to target regions only a few millimeters deep. One way to enhance the range is to use invisible near-infrared (NIR) light within the optical window (700–1100nm) for biological tissues, extending the depth up to 1cm with no observable damage to the intervening tissue. We have demonstrated use of NIR-to-visible upconversion fluorescent nanoparticles (UCNPs), emitting visible fluorescence when excited by a NIR light at 980nm, as a nanotransducer for PDT to convert deep tissue-penetrating NIR light to visible light suitable for activating photosensitizers. The unique optical properties of UCNPs enable the upconversion wavelength to be tuned and matched to the activation absorption wavelength of the photosensitizer. At depths beyond 1cm, however, tissue remains inaccessible to light even within the NIR window, and this critical depth limitation renders existing phototherapy ineffective against most deep-seated cancers. We have demonstrated some new treatment modalities for deep-seated cancers based on UCNP hydrogel implants and miniaturized, wirelessly powered optoelectronic devices for light delivery to deep tissues.

Keywords: upconversion, fluorescent, nanoparticle, bioimaging, photodynamic therapy

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Authors: Tej Varma Y, Debi D. Pant

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Photophysics and rotational dynamics of the fluorescent probe, 6-methoxyquinoline (6MQ) with cationic surfactant, alkyltrimethylammonium bromide (nTAB) micelle solutions have been investigated (n = 12, 14 and 16). Absorption and emission peaks of the dye have been observed to shift at concentrations around critical micellar concentration (cmc) of nTAB compared to that of bulk solutions suggesting probe is in a lower polar environment. The probe senses changes in polarity (ET (30)) brought about by variation of surfactant chain length concentration and is invariably solubilized in the aqueous interface or palisade layer. The order of change in polarity observed was DTAB > CTAB > TTAB. The binding constant study shows that the probe binds strongest with TTAB (is of the order TTAB > CTAB > DTAB) due to deeper penetration into the micelle. The anisotropy decay for the probe in all the nTAB micelles studied have been rationalized based on a two-step model consisting of fast-restricted rotation of the probe and slow lateral diffusion of the probe in the micelle that is coupled to the overall rotation of the micelle. Fluorescence lifetime measurements of probe in the cationic micelles demonstrate the close proximity of the 6MQ to the Br - counterions. The fluorescence lifetimes of TTAB and DTAB are much shorter than in CTAB. These results indicate that 6MQ resides to a substantial degree in the head group region of the micelles. All the changes observed in the steady state fluorescence, microenvironment, fluorescence lifetimes, fluorescence anisotropy, and other calculations are in agreement with each other suggesting binding of the cationic surfactant with the neutral dye molecule.

Keywords: photophysics, chain length, ntaB, micelles

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Authors: Ricardo Mendoza, Jason Briceño, Juan F. Santa, Gabriel Peluffo, Mauricio Márquez, Beatriz Cardozo, Carlos Gutiérrez

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The most common controlled method to obtain impact strength of composites materials is performing a Charpy Impact Test which consists of a pendulum with calibrated mass and length released from a known height. In fact, composites components experience impact events in normal operations such as when a tool drops or a foreign object strikes it. These events are categorized into low velocity impact (LVI) which typically occurs at velocities below 10m/s. In this study, the major aim was to calculate the absorbed energy during the impact. Tests were performed on three types of composite panels: fiberglass laminated panels, coir fiber reinforced polyester and coir fiber reinforced polyester subjected to water immersion for 48 hours. Coir fibers were obtained in local plantations of the Caribbean coast of Colombia. They were alkali treated in 5% aqueous NaOH solution for 2h periods. Three type of shape impactors were used on drop-weight impact test including hemispherical, ogive and pointed. Failure mechanisms and failure modes of specimens were examined using an optical microscope. Results demonstrate a reduction in absorbed energy correlated with the increment of water absorption of the panels. For each level of absorbed energy, it was possible to associate a different fracture state. This study compares results of energy absorbed obtained from two impact test methods.

Keywords: coir fiber, polyester composites, low velocity impact, Charpy impact test, drop-weight impact test

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Authors: Ye Ling, Ruan Haihui

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Aqueous Zn-ion hybrid supercapacitors (AZHSCs) pertain to a new type of electrochemical energy storage device that has received considerable attention. They integrate the advantages of high-energy Zn-ion batteries and high-power supercapacitors to meet the demand for low-cost, long-term durability, and high safety. Nevertheless, the challenge caused by the finite ion adsorption/desorption capacity of carbon electrodes gravely limits their energy densities. This work describes titanium nitride@nitrogen-doped carbon nanocage (TiN@NCNC) composite cathodes for AZHSCs to achieve a greatly improved energy density, and the composites can be facile synthesized based on the calcination of a mixture of tetrabutyl titanate and zeolitic imidazolate framework-8 in argon atmosphere. The resulting composites are featured by the ultra-fine TiN particles dispersed uniformly on the NCNC surfaces, enhancing the Zn2+ storage capabilities. Using TiN@NCNC cathodes, the AZHSCs can operate stably with a high energy density of 154 Wh kg-¹ at a specific power of 270 W kg-¹ and achieve a remarkable capacity retention of 88.9% after 104 cycles at 5 A g-¹. At an extreme specific power of 8.7 kW kg-1, the AZHSCs can retain an energy density of 97.2 Wh kg-1. With these results, we stress that the TiN@NCNC cathodes render high-performance AZHSCs, and the facile one-pot method can easily be scaled up, which enables AZHSCs a new energy-storage component for managing intermitted renewable energy sources.

Keywords: Zn-ion hybrid supercapacitors, ion absorption/desorption reactions, titanium nitride, zeolitic imidazolate framework-8

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Authors: Y. S. Shen, B. H. Liao

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This study aimed to develop the design equation of a laminar-falling-film-slurry (LFFS) type photoreactor for the treatment of organic wastewaters containing isopropyl alcohol (IPA) by VUV-based advanced oxidation processes (AOPs). The photoreactor design equations were established by combining with the chemical kinetics of the photocatalytic system, light absorption model within the photoreactor, and was used to predict the decomposition of IPA in aqueous solutions in the photoreactors of different geometries at various operating conditions (volumetric flow rate, oxidants, catalysts, solution pH values, UV light intensities, and initial concentration of pollutants) to verify its rationality and feasibility. By the treatment of the LFFS-VUV only process, it was found that the decomposition rates of IPA in aqueous solutions increased with the increase of volumetric flow rate, VUV light intensity, dosages of TiO2 and H2O2. The removal efficiencies of IPA by photooxidation processes were in the order: VUV/H2O2>VUV/TiO2/H2O2>VUV/TiO2>VUV only. In VUV, VUV/H2O2, VUV/TiO2/H2O2 processes, integrating with the reaction kinetic equations of IPA, the mass conservation equation and the linear light source model, the photoreactor design equation can reasonably to predict reaction behaviors of IPA at various operating conditions and to describe the concentration distribution profiles of IPA within photoreactors.The results of this research can be useful basis for the future application of the homogeneous and heterogeneous VUV-based advanced oxidation processes.

Keywords: isopropyl alcohol, photoreactor design, VUV, AOPs

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Authors: J. Martin, A. Dannenberg, G. Detrell, R. Ewald, S. Fasoulas

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Microalgae-based photobioreactors (PBR) for Life Support Systems (LSS) are currently being investigated for future space missions such as a crewed base on planets or moons. Biological components may help reducing resupply masses by closing material mass flows with the help of regenerative components. Via photosynthesis, the microalgae use CO₂, water, light and nutrients to provide oxygen and biomass for the astronauts. These capabilities could have synergies with Earth applications that tackle current problems and the developed technologies can be transferred. For example, a current worldwide discussed issue is the increased nitrate and phosphate pollution of ground water from agricultural waste waters. To investigate the potential use of a biological system based on the ability of the microalgae to extract and use nitrate and phosphate for the treatment of polluted ground water from agricultural applications, a scalable test stand is being developed. This test stand investigates the maximization of intake rates of nitrate and quantifies the produced biomass and oxygen. To minimize the required energy, for the uptake of nitrate from artificial waste water (AWW) the Flashing Light Effect (FLE) and the adaption of the illumination spectrum were realized. This paper describes the composition of the AWW, the development of the illumination unit and the possibility of non-invasive process optimization and control via the adaption of the illumination spectrum and illumination cycles. The findings were a doubling of the energy related growth rate by adapting the illumination setting.

Keywords: microalgae, illumination, nitrate uptake, flashing light effect

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Authors: Guo Lei, Wang Yue, Nakamura Yoshio, Shi Ji

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Recently, perpendicular exchange bias (PEB) is introduced as an active topic attracting continuous efforts. Since its discovery, extrinsic control of PEB has been proposed, due to its scientific significance in spintronic devices and potential application in high density magnetic random access memory with perpendicular magnetic tunneling junction (p-MTJ). To our knowledge, the researches aiming to controlling PEB so far are focused mainly on enhancing the interfacial exchange coupling by adjusting the FM/AFM interface roughness, or optimizing the crystalline structures of FM or AFM layer by employing different seed layers. In present work, the effects of magnetoelastically induced PMA on PEB have been explored in [CoO5nm/CoPt5nm]5 multilayer films. We find the PMA strength of FM layer also plays an important role on PEB at the FM/AFM interface and it is effective to control PEB of [CoO5nm/CoPt5nm]5 multilayer films by changing the magnetoelastically induced PMA of CoPt layer. [CoO5nm/CoPt5nm]5 multilayer films were deposited by magnetron sputtering on fused quartz substrate at room temperature, then annealed at 100°C, 250°C, 300°C and 375°C for 3h, respectively. XRD results reveal that all the samples are well crystallized with preferred fcc CoPt (111) orientation. The continuous multilayer structure with sharp component transition at the CoO5nm/CoPt5nm interface are identified clearly by transmission electron microscopy (TEM), x-ray reflectivity (XRR) and atomic force microscope (AFM). CoPt layer in-plane tensile stress is calculated by sin2φ method, and we find it increases gradually upon annealing from 0.99 GPa (as-deposited) up to 3.02 GPa (300oC-annealed). As to the magnetic property, significant enhancement of PMA is achieved in [CoO5nm/CoPt5nm]5 multilayer films after annealing due to the increase of CoPt layer in-plane tensile stress. With the enhancement of magnetoelastically induced PMA, great improvement of PEB is also achieved in [CoO5nm/CoPt5nm]5 multilayer films, which increases from 130 Oe (as-deposited) up to 1060 Oe (300oC-annealed), showing the same change tendency as PMA and the strong correlation with CoPt layer in-plane tensile stress. We consider it is the increase of CoPt layer in-plane tensile stress that leads to the enhancement of PMA, and thus the enhancement of magnetoelastically induced PMA results in the improvement of PEB in [CoO5nm/CoPt5nm]5 multilayer films.

Keywords: perpendicular exchange bias, magnetoelastically induced perpendicular magnetic anisotropy, CoO5nm/CoPt5nm]5 multilayer film with in-plane stress, perpendicular magnetic tunneling junction

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Authors: Bello Gonzalez, Setten Van M., Brouwer M.

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The chicken small intestine represents a dynamic and complex organ in which the enzymatic digestion and absorption of nutrients take place. The development of an in vitro fermentation chicken small intestinal model could be used as an alternative to explore the interaction between the microbiota and nutrient metabolism and to enhance the efficacy of targeting interventions to improve animal health. In the present study we have developed an in vitro fermentation chicken ileum microbiota model for unrevealing the complex interaction of ileum microbial community under physiological conditions. A two-vessel continuous fermentation process simulating in real-time the physiological conditions of the ileum content (pH, temperature, microaerophilic/anoxic conditions, and peristaltic movements) has been standardized as a proof of concept. As inoculum, we use a pool of ileum microbial community obtained from chicken broilers at the age of day 14. The development and validation of the model provide insight into the initial characterization of the ileum microbial community and its dynamics over time-related to nutrient assimilation and fermentation. Samples can be collected at different time points and can be used to determine the microbial compositional structure, dynamics, and diversity over time. The results of studies using this in vitro model will serve as the foundation for the development of a whole small intestine in vitro fermentation chicken gastrointestinal model to complement our already established in vitro fermentation chicken caeca model. The insight gained from this model could provide us with some information about the nutritional strategies to restore and maintain chicken gut homeostasis. Moreover, the in vitro fermentation model will also allow us to study relationships between gut microbiota composition and its dynamics over time associated with nutrients, antimicrobial compounds, and disease modelling.

Keywords: broilers, in vitro model, ileum microbiota, fermentation

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Authors: Dana Craciun, Daniela Dascalu, Adriana Isvoran

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Phthalates are a class of plastic additives that are used to enhance the physical properties of plastics and as solvents in paintings and some of them proved to be of particular concern for the human health. There are insufficient data concerning the health risks of phthalates and further research on evaluating their effects in humans is needed. As humans are not volunteers for such experiments, computational analysis may be used to predict the biological effects of phthalates in humans. Within this study we have used some computational approaches (SwissADME, admetSAR, FAFDrugs) for predicting the absorption, distribution, metabolization, excretion and toxicity (ADME-Tox) profiles and pharmacokinetics for the most common used phthalates. These computational tools are based on quantitative structure-activity relationship modeling approach. The predictions are further compared to the known effects of each considered phthalate in humans and correlations between computational results and experimental data are discussed. Our data revealed that phthalates are a class of compounds reflecting high toxicity both when ingested and when inhaled, but by inhalation their toxicity is even greater. The predicted harmful effects of phthalates are: toxicity and irritations of the respiratory and gastrointestinal tracts, dyspnea, skin and eye irritations and disruption of the functions of liver and of the reproductive system. Many of investigated phthalates are predicted to be able to inhibit some of the cytochromes involved in the metabolism of numerous drugs and consequently to affect the efficiency of administrated treatments for many diseases and to intensify the adverse drugs reactions. The obtained predictions are in good agreement with clinical data concerning the observed effects of some phthalates in cases of acute exposures. Our study emphasizes the possible health effects of numerous phthalates and underlines the applicability of computational methods for predicting the biological effects of xenobiotics.

Keywords: phthalates, ADME-Tox, pharmacokinetics, biological effects

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Authors: Suminar Pratapa, Agus Riyanto, Silmi Machmudah, Sri Yani Purwaningsih

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The objective of this study was to investigate the optical properties of polyvinyl alcohol (PVA) and its prospective applications by adding crystalline silica which is usually used as a reinforcing agent. To do this, we synthesized and evaluated PVA-based composites reinforced with silica crystals, namely cristobalite, derived from rice husk. The experimental procedure involved the production of SiO2 particles using rice husk precursors, which were subsequently subjected to calcination at a rate of 10 °C/min for a duration of 3 hours. This process primarily resulted in the formation of SiO2 crystals in the cristobalite phase, according to X-ray diffraction (XRD). Following this, the crystals were incorporated into polyvinyl alcohol (PVA) via a casting technique, resulting in the formation of composite sheets. The SiO2 contents in the composites were 0, 2.5, 5.0, and 10.%. XRD and Fourier-transform infrared spectroscopy (FTIR) techniques provided confirmation of the composites' successful synthesis, i.e., it did not yield any indications of chemical bonding between polyvinyl alcohol (PVA) and silicon dioxide (SiO2), indicating that the interaction was limited to interfacial reactions. The incorporation of SiO2 crystals resulted in a notable enhancement in UV-vis light absorption and a decrease in the optical band gap. Addition of 2.5, 5.0, and 10.% SiO2, for example, decreases the direct optical band gap of the composites form 5.37, 5.19, and 5.02 eV respectively, while the indirect band gaps of the samples were 4.44, 4.84, and 4.48 eV, correspondingly. These findings emphasize the efficacy of rice husk-derived SiO2 crystals as both reinforcement agents and modifiers of optical properties in the polymer composites, showcasing their significant potential to modify the composite's structural and optical characteristics.

Keywords: rice husk, cristaline SiO₂, PVA-based composites, structural characteristics, optical properties.

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Authors: Tamer M. Shehata, Heba S. Elsewedy, Mashel Al Dosary, Alaa Elshehry, Mohamed A. Khedr, Maged E. Mohamed

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Objective: 2,4-Dichlorophenoxy acetic acid (2,4-D) is a well-known herbicide widely used as a weed killer. Recently, 2,4-D was rediscovered as a new anti-inflammatory agent through in silico as well as in-vivo experiments. However, poor solubility of 2,4-D could represent a problems during pharmaceutical development in addition to lower bioavailability. Solid dispersion (SD) refers to a group of solid products consisting of at least two different components, usually a hydrophobic drug and hydrophilic matrix. It is well known technique for enhancing drug solubility. Therefore, selecting SD as a tool for enhancing 2,4-D could be of great interest to the formulator. Method: In our project, several polymers were investigated (such as PEG, HPMC, citric acid and others) in addition to drug polymer ratios and its effect on solubility. Evaluation of drug polymer interaction was investigated through both Fourier Transform Infrared (FTIR) and Differential Scanning Calorimetry (DSC). Finally, in-vivo evaluation was performed for the best selected preparation through inflammatory response of rat induce hind paw. Results: Results indicated that, citric acid 2,4-D and in ratio of 0.75 : 1 showed modified the dissolution profile of the drug. The FTIR resltes indicated no significant chemical interaction, however DSC showed shifting of the drug melting point. Finally, Carragenan induced rat hind paw edema showed significant reduction of the drug solid dispersion in comparison to the pure drug, indicating rapid and complete absorption of the drug in solid dispersion form. Conclusion: Solid dispersion technology can be utilized efficiently to enhance the solubility of 2,4-D.

Keywords: solid dispersion, 2, 4-D solubility, carragenan induced edema

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Authors: I. Yordanova, H. Kolev, S. Todorova, Z. Cherkezova-Zheleva

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Catalysis plays a key role in solving many environmental problems by establishing efficient catalytic systems for environmental protection and reducing emissions of greenhouse gases from industry. Volatile organic compounds are major air pollutants. There are several ways to dispose of emissions like - adsorption, condensation, absorption, bio-filtration, thermal, catalytic, plasma and ultraviolet oxidation. The catalytic oxidation has more advantages over other methods. For example - lower energy consumption; the concentration of the organic contaminant may be low or may vary within wide limits. Catalysts for complete oxidation of VOCs can be classified into three categories: noble metal, metal oxides or supported metal oxides and mixture of noble metals and metal oxides. Most of the catalysts for the complete catalytic oxidation are based on Pt, Pd, Rh or a combination thereof. The oxides of the transition metal are one of the alternatives to noble metal catalysts for these reactions. They are less active at low temperatures, but at higher - their activity is similar. The properties of the catalyst depend on the distribution of the active phase, the medium type of the pre-treatment, the interaction between the active phase and the support and the interaction between the active phase and the reaction medium. Supported mono-component Mn and bi-component Mn-Co systems are examined in present study. The samples are prepared using co-precipitation method. SiO2 (Aerosil) is used as a support. The studied samples were precipitated by NH4OH. The synthesized samples were characterized by XRD, XPS, TPR and tested in the catalytic reaction of complete oxidation of n-hexane, propane, methanol, ethanol and propanol.

Keywords: catalytic oxidation, Co-Mn oxide, oxidation of hydrocarbons and alcohols, environmental protection

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Authors: H. Lee, J. Park

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In this present study, for the first time, we retrieved the Formaldehyde (HCHO) Vertical Column Density (HCHOVCD) using Pandora instruments in Seoul, a megacity in northeast Asia, for the period between 2012 and 2014 and investigated the temporal characteristics of HCHOVCD. HCHO Slant Column Density (HCHOSCD) was obtained using the Differential Optical Absorption Spectroscopy (DOAS) method. HCHOSCD was converted to HCHOVCD using geometric Air Mass Factor (AMFG) as Pandora is the direct-sun measurement. The HCHOVCDs is low at 12:00 Local Time (LT) and is high in the morning (10:00 LT) and late afternoon (16:00 LT) except for winter. The maximum (minimum) values of Pandora HCHOVCD are 2.68×1016 (1.63×10¹⁶), 3.19×10¹⁶ (2.23×10¹⁶), 2.00×10¹⁶ (1.26×10¹⁶), and 1.63×10¹⁶ (0.82×10¹⁶) molecules cm⁻² in spring, summer, autumn, and winter, respectively. In terms of seasonal variations, HCHOVCD was high in summer and low in winter which implies that photo-oxidation plays an important role in HCHO production in Seoul. In comparison with the Ozone Monitoring Instrument (OMI) measurements, the HCHOVCDs from the OMI are lower than those from Pandora. The correlation coefficient (R) between monthly HCHOVCDs values from Pandora and OMI is 0.61, with slop of 0.35. Furthermore, to understand HCHO mixing ratio within Planetary Boundary Layer (PBL) in Seoul, we converted Pandora HCHOVCDs to HCHO mixing ratio in the PBL using several meteorological input data from the Atmospheric InfraRed Sounder (AIRS). Seasonal HCHO mixing ratio in PBL converted from Pandora (OMI) HCHOVCDs are estimated to be 6.57 (5.17), 7.08 (6.68), 7.60 (4.70), and 5.00 (4.76) ppbv in spring, summer, autumn, and winter, respectively.

Keywords: formaldehyde, OMI, Pandora, remote sensing

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Authors: Sheetal Sharma

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Runoff,decreasing water levels and recharge in urban areas have been a complex issue now a days pointing defective urban design and increasing demography as cause. Very less has been discussed or analysed for water sensitive Urban Master Plans or local area plans. Land use planning deals with land transformation from natural areas into developed ones, which lead to changes in natural environment. Elaborated knowledge of relationship between the existing patterns of land use-land cover and recharge with respect to prevailing soil below is less as compared to speed of development. The parameters of incompatibility between urban functions and the functions of the natural environment are becoming various. Changes in land patterns due to built up, pavements, roads and similar land cover affects surface water flow seriously. It also changes permeability and absorption characteristics of the soil. Urban planners need to know natural processes along with modern means and best technologies available,as there is a huge gap between basic knowledge of natural processes and its requirement for balanced development planning leading to minimum impact on water recharge. The present paper analyzes the variations in land use land cover and their impacts on surface flows and sub-surface recharge in study area. The methodology adopted was to analyse the changes in land use and land cover using GIS and Civil 3d auto cad. The variations were used in  computer modeling using Storm-water Management Model to find out the runoff for various soil groups and resulting recharge observing water levels in POW data for last 40 years of the study area. Results were anlayzed again to find best correlations for sustainable recharge in urban areas.

Keywords: geology, runoff, urban planning, land use-land cover

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Authors: R. Khenata, T. Djied, R. Ahmed, H. Baltache, S. Bin-Omran, A. Bouhemadou

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We predict structural, phase transition as well as opto-electronic properties of the filled-tetrahedral (Nowotny-Juza) NaZnAs compound in this study. Calculations are carried out by employing the full potential (FP) linearized augmented plane wave (LAPW) plus local orbitals (lo) scheme developed within the structure of density functional theory (DFT). Exchange-correlation energy/potential (EXC/VXC) functional is treated using Perdew-Burke and Ernzerhof (PBE) parameterization for generalized gradient approximation (GGA). In addition to Trans-Blaha (TB) modified Becke-Johnson (mBJ) potential is incorporated to get better precision for optoelectronic properties. Geometry optimization is carried out to obtain the reliable results of the total energy as well as other structural parameters for each phase of NaZnAs compound. Order of the structural transitions as a function of pressure is found as: Cu2Sb type → β → α phase in our study. Our calculated electronic energy band structures for all structural phases at the level of PBE-GGA as well as mBJ potential point out; NaZnAs compound is a direct (Γ–Γ) band gap semiconductor material. However, as compared to PBE-GGA, mBJ potential approximation reproduces higher values of fundamental band gap. Regarding the optical properties, calculations of real and imaginary parts of the dielectric function, refractive index, reflectivity coefficient, absorption coefficient and energy loss-function spectra are performed over a photon energy ranging from 0.0 to 30.0 eV by polarizing incident radiation in parallel to both [100] and [001] crystalline directions.

Keywords: NaZnAs, FP-LAPW+lo, structural properties, phase transition, electronic band-structure, optical properties

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Authors: Nani Mchedlishvili, Nino Omiadze, Marine Abutidze, Jose Neptuno Rodriguez-Lopez, Tinatin Sadunishvili, Nikoloz Pruidze, Giorgi Kvesitadze

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Recently, there is an increased interest in the development of food natural colorants as alternatives to synthetic dyes because of both legislative action and consumer concern. Betalains are widely used in the food industry as an alternative of synthetic colorants. The interest of betalains are caused not only by their coloring effect but also by their beneficial properties. The aim of the work was to study of stability of crude and purified red pigments of pokeberry (Phytolacca america L.). The pokeberry fruit juice was filtrated and concentrated by rotary vacuum evaporator up to 25% and the concentrated juice was passed through the Sepadex-25(fine) column (20×1.1 cm). From the column the pigment elution rate was 18 ml/hr. 1.5ml fractions of pigment were collected. In the fractions the coloring substances were determined using CuS04 x 7 H2O as a standard. From the Sephadex G-25 column only one fraction of the betalain red pigment was eluted with the absorption maximum at 538 nm. The degree of pigment purification was 1.6 and pigment yield from the column was 15 %. It was shown that thermostability of pokeberry fruit red pigment was significantly decreased after the purification. For example, during incubation at 100C for 10 min crude pigment retained 98 % of its color while under the same conditions only 72% of the color of purified pigment was retained. The purified pigment was found to be characterized by less storage stability too. The storage of the initial crude juice and the pigment fraction obtained after the gelfiltration for 10 days at 4°C showed the lost of color by 29 and 74 % respectively. From the results obtained, it can be concluded that during the gelfiltration the pokeberry fruit red pigment gets separated from such substances that cause its stabilization in the crude juice.

Keywords: betalains, gelfiltration, pokeberry fruit, stability

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Authors: Brahim Aissa

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Transparent conductive oxides (TCOs) used as front electrodes in solar cells must feature simultaneously high electrical conductivity, low contact resistance with the adjacent layers, and an appropriate refractive index for maximal light in-coupling into the device. However, these properties may conflict with each other, motivating thereby the search for TCOs with high performance. Additionally, due to the presence of temperature sensitive layers in many solar cell designs (for example, in thin-film silicon and silicon heterojunction (SHJ)), low-temperature deposition processes are more suitable. Several deposition techniques have been already explored to fabricate high-mobility TCOs at low temperatures, including sputter deposition, chemical vapor deposition, and atomic layer deposition. Among this variety of methods, to the best of our knowledge, magnetron sputtering deposition is the most established technique, despite the fact that it can lead to damage of underlying layers. The Sn doped In₂O₃ (ITO) is the most commonly used transparent electrode-contact in SHJ technology. In this work, we studied the properties of ITO thin films grown by RF sputtering. Using different oxygen fraction in the argon/oxygen plasma, we prepared ITO films deposited on glass substrates, on one hand, and on a-Si (p and n-types):H/intrinsic a-Si/glass substrates, on the other hand. Hall Effect measurements were systematically conducted together with total-transmittance (TT) and total-reflectance (TR) spectrometry. The electrical properties were drastically affected whereas the TT and TR were found to be slightly impacted by the oxygen variation. Furthermore, the time of flight-secondary ion mass spectrometry (TOF-SIMS) technique was used to determine the distribution of various species throughout the thickness of the ITO and at various interfaces. The depth profiling of indium, oxygen, tin, silicon, phosphorous, boron and hydrogen was investigated throughout the various thicknesses and interfaces, and obtained results are discussed accordingly. Finally, the extreme conditions were selected to fabricate rear emitter SHJ devices, and the photovoltaic performance was evaluated; the lower oxygen flow ratio was found to yield the best performance attributed to lower series resistance.

Keywords: solar cell, silicon heterojunction, oxygen content, optoelectronic properties

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Authors: Radhamanohar Aepuru, R. V. Mangalaraja

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Flexible electronic devices have drawn potential interest and provide significant new insights to develop energy conversion and storage devices such as photodetectors and nanogenerators. Recently, self-powered electronic systems have captivated huge attention for next generation MEMS/NEMS devices that can operate independently by generating built-in field without any need of external bias voltage and have wide variety of applications in telecommunication, imaging, environmental and defence sectors. The basic physical process involved in these devices are charge generation, separation, and charge flow across the electrodes. Many inorganic nanostructures have been exploring to fabricate various optoelectronic and electromechanical devices. However, the interaction of nanostructures and their excited charge carrier dynamics, photoinduced charge separation, and fast carrier mobility are yet to be studied. The proposed research is to address one such area and to realize the self-powered electronic devices. In the present work, nanocomposites of inorganic nanostructures based on ZnO, metal halide perovskites; and polyvinylidene fluoride (PVDF) based nanocomposites are realized for photodetectors and nanogenerators. The characterization of the inorganic nanostructures is carried out through steady state optical absorption and luminescence spectroscopies as well as X-ray diffraction and high-resolution transmission electron microscopy (TEM) studies. The detailed carrier dynamics is investigated using various spectroscopic techniques. The developed composite nanostructures exhibit significant optical and electrical properties, which have wide potential applications in various MEMS/NEMS devices such as photodetectors and nanogenerators.

Keywords: dielectrics, nanocomposites, nanogenerators, photodetectors

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Authors: Viktor Kochkodan

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The main problem arising upon water treatment and desalination using pressure driven membrane processes such as microfiltration, ultrafiltration, nanofiltration and reverse osmosis is membrane fouling that seriously hampers the application of the membrane technologies. One of the main approaches to mitigate membrane fouling is to minimize adhesion interactions between a foulant and a membrane and the surface coating of the membranes with polyelectrolytes seems to be a simple and flexible technique to improve the membrane fouling resistance. In this study composite polyamide membranes NF-90, NF-270, and BW-30 were modified using electrostatic deposition of polyelectrolyte multilayers made from various polycationic and polyanionic polymers of different molecular weights. Different anionic polyelectrolytes such as: poly(sodium 4-styrene sulfonate), poly(vinyl sulfonic acid, sodium salt), poly(4-styrene sulfonic acid-co-maleic acid) sodium salt, poly(acrylic acid) sodium salt (PA) and cationic polyelectrolytes such as poly(diallyldimethylammonium chloride), poly(ethylenimine) and poly(hexamethylene biguanide were used for membrane modification. An effect of deposition time and a number of polyelectrolyte layers on the membrane modification has been evaluated. It was found that degree of membrane modification depends on chemical nature and molecular weight of polyelectrolytes used. The surface morphology of the prepared composite membranes was studied using atomic force microscopy. It was shown that the surface membrane roughness decreases significantly as a number of the polyelectrolyte layers on the membrane surface increases. This smoothening of the membrane surface might contribute to the reduction of membrane fouling as lower roughness most often associated with a decrease in surface fouling. Zeta potentials and water contact angles on the membrane surface before and after modification have also been evaluated to provide addition information regarding membrane fouling issues. It was shown that the surface charge of the membranes modified with polyelectrolytes could be switched between positive and negative after coating with a cationic or an anionic polyelectrolyte. On the other hand, the water contact angle was strongly affected when the outermost polyelectrolyte layer was changed. Finally, a distinct difference in the performance of the noncoated membranes and the polyelectrolyte modified membranes was found during treatment of seawater in the non-continuous regime. A possible mechanism of the higher fouling resistance of the modified membranes has been discussed.

Keywords: contact angle, membrane fouling, polyelectrolytes, surface modification

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Authors: Asmaa M. Fahim

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In this elucidation, we synthesized different heterocyclic compounds attached to Benzene sulfonamide moiety via (E)-N-(4-(3-(4-bromophenyl)acryloyl)phenyl)-4-methyl benzene sulfonamide which is obtained from Nucleophilic substitution reaction between 4-methylbenzene sulfonyl chloride and 1-(4-aminophenyl)ethan-1-one in pyridine to get N-(4-acetyl phenyl)-4-methyl benzenesulfonamide which reacted 4-bromobenzal dehyde undergoes aldol condensation in NaOH to afford the corresponding chalchone 4. Moreover, the reactivity of chalchone 4 showed several active methylene derivatives utilized the pressurized microwave irradiation as a green energy resource. Chalcone 4 was allowed to react with ethyl cyanoacetate and acetylacetone, respectively, at 70 °C with pressure under microwave reaction condition to afford the 5-cyano-6-oxo-1,2,5,6-tetrahydropyridin-2-yl)-4-methylbenzenesulfonamide 6 and N-(4'-acetyl-4''-bromo-5'-oxo-2',3',4',5'-tetrahydro-[1,1':3',1''-terphenyl]-4-yl)-4-methylbenzenesulfonamide 8 derivatives. Moreover, the reactivity of this sulphonamide chalchone with NH2NH2 in EtOH and acetic acid, which gave 2,5-dihydro-1H-imidazol-4-yl)-4-methyl benzenesulfonamide, 1H-pyrazol-3-yl)-4-methyl and reactivity with NH2OH.HCl gave isoxazol-3-yl)-4-methylbenzenesulfonamide derivatives. The synthesized compounds were screened for their ADME properties and directed to antitumor activity on HepG2 hepatocellular carcinoma and MCF-7 breast cancer and exhibited excellent behavior against standard drugs; these results were confirmed through molecular simulations with different proteins. Additionally, the Density Functional Theory analysis of optimized structures investigated their physical descriptors, FMO, ESP and MEP, which correlated with biological evaluation.

Keywords: synthesis, green chemistry, antitumor activity, DFT study

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Authors: Neslihan Beyazit, Sahin Bayraktar, Cahit Demetgul

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Transition metal ions have an important role in biochemistry and biomimetic systems and may provide the basis of models for active sites of biological targets. The presence of copper(II), iron(II) and zinc(II) is crucial in many biological processes. Tetradentate N2O2 donor Schiff base ligands are well known to form stable transition metal complexes and these complexes have also applications in clinical and analytical fields. In this study, we present salient structural features and the details of cathecholase activity of Fe(II) complex of a new Schiff Base ligand. A new asymmetrical N2O2 donor Schiff base ligand and its Fe(II) complex were synthesized by condensation of 4-nitro-1,2 phenylenediamine with 6-formyl-7-hydroxy-5-methoxy-2-methylbenzopyran-4-one and by using an appropriate Fe(II) salt, respectively. Schiff base ligand and its metal complex were characterized by using FT-IR, 1H NMR, 13C NMR, UV-Vis, elemental analysis and magnetic susceptibility. In order to determine the kinetics parameters of catechol oxidase-like activity of Schiff base Fe(II) complex, the oxidation of the 3,5-di-tert-butylcatechol (3,5-DTBC) was measured at 25°C by monitoring the increase of the absorption band at 390-400 nm of the product 3,5-di-tert-butylcatequinone (3,5-DTBQ). The compatibility of catalytic reaction with Michaelis-Menten kinetics also investigated by the method of initial rates by monitoring the growth of the 390–400 nm band of 3,5-DTBQ as a function of time. Kinetic studies showed that Fe(II) complex of the new N2O2 donor Schiff base ligand was capable of acting as a model compound for simulating the catecholase properties of type-3 copper proteins.

Keywords: catecholase activity, Michaelis-Menten kinetics, Schiff base, transition metals

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Authors: S. M. Samkeyat Shohan

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This study is mainly focused on the determination and analysis of the photolysis rate of atmospheric, specifically tropospheric, ozone as function of cloud properties through-out the year 2007. The observational basis for ozone concentrations and cloud properties are the measurement data set of the Global Ozone Monitoring Experiment-2 (GOME-2) sensor on board the polar orbiting Metop-A satellite. Two different spectral ranges are used; ozone total column are calculated from the wavelength window 325 – 335 nm, while cloud properties, such as cloud top height (CTH) and cloud optical thick-ness (COT) are derived from the absorption band of molecular oxygen centered at 761 nm. Cloud fraction (CF) is derived from measurements in the ultraviolet, visible and near-infrared range of GOME-2. First, ozone concentrations above clouds are derived from ozone total columns, subtracting the contribution of stratospheric ozone and filtering those satellite measurements which have thin and low clouds. Then, the values of ozone photolysis derived from observations are compared with theoretical modeled results, in the latitudinal belt 5˚N-5˚S and 20˚N - 20˚S, as function of CF and COT. In general, good agreement is found between the data and the model, proving both the quality of the space-borne ozone and cloud properties as well as the modeling theory of ozone photolysis rate. The found discrepancies can, however, amount to approximately 15%. Latitudinal seasonal changes of photolysis rate of ozone are found to be negatively correlated to changes in upper-tropospheric ozone concentrations only in the autumn and summer months within the northern and southern tropical belts, respectively. This fact points to the entangled roles of temperature and nitrogen oxides in the ozone production, which are superimposed on its sole photolysis induced by thick and high clouds in the tropics.

Keywords: cloud properties, photolysis rate, stratospheric ozone, tropospheric ozone

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Authors: Vikas Teotia, Sanjay Malhotra, Elina Mishra, Prashant Kumar, R. R. Singh, Priti Ukarde, P. P. Marathe, Y. S. Mayya

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Bhabha Atomic Research Centre, Trombay is developing low energy high intensity Proton Accelerator (LEHIPA) as pre-injector for 1 GeV proton accelerator for accelerator driven sub-critical reactor system (ADSS). LEHIPA consists of RFQ (Radio Frequency Quadrupole) and DTL (Drift Tube Linac) as major accelerating structures. DTL is RF resonator operating in TM010 mode and provides longitudinal E-field for acceleration of charged particles. The RF design of drift tubes of DTL was carried out to maximize the shunt impedance; this demands the diameter of drift tubes (DTs) to be as low as possible. The width of the DT is however determined by the particle β and trade-off between a transit time factor and effective accelerating voltage in the DT gap. The array of Drift Tubes inside DTL shields the accelerating particle from decelerating RF phase and provides transverse focusing to the charged particles which otherwise tends to diverge due to Columbic repulsions and due to transverse e-field at entry of DTs. The magnetic lenses housed inside DTS controls the transverse emittance of the beam. Quadrupole magnets are preferred over solenoid magnets due to relative high focusing strength of former over later. The availability of small volume inside DTs for housing magnetic quadrupoles has motivated the usage of permanent magnet quadrupoles rather than Electromagnetic Quadrupoles (EMQ). This provides another advantage as joule heating is avoided which would have added thermal loaded in the continuous cycle accelerator. The beam dynamics requires uniformity of integral magnetic gradient to be better than ±0.5% with the nominal value of 2.05 tesla. The paper describes the magnetic design of the PMQ using Sm2Co17 rare earth permanent magnets. The paper discusses the results of five pre-series prototype fabrications and qualification of their prototype permanent magnet quadrupoles and a full scale DT developed with embedded PMQs. The paper discusses the magnetic pole design for optimizing integral Gdl uniformity and the value of higher order multipoles. A novel but simple method of tuning the integral Gdl is discussed.

Keywords: DTL, focusing, PMQ, proton, rate earth magnets

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Authors: Manisha Bal, Amit Verma, B. C. Meikap

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Carbon dioxide (CO₂) is the most abundant waste produced by human activities. It is estimated to be one of the major contributors of greenhouse effect and also considered as a major air pollutant formed by burning of fossil fuels. The main sources of emissions are flue gas from thermal power plants and process industries. It is also a contributor of acid rain. Its exposure through inhalation can lead to health risks. Therefore, control of CO₂ emission in the environment is very necessary. The main focus of this study is on the removal of carbon dioxide from off gases using a self-priming venturi scrubber in submerged conditions using sodium hydroxide as the scrubbing liquid. A self-priming submerged venturi scrubber is an efficient device to remove gaseous pollutants. In submerged condition, venturi scrubber remains submerged in the liquid tank and the liquid enters at the throat section of venturi scrubber due to the pressure difference which includes the hydrostatic pressure of the liquid and static pressure of the gas. The inlet polluted air stream enters through converging section which moves at very high velocity in the throat section and atomizes the liquid droplets. This leads to absorption of CO₂ from the off gases in scrubbing liquid which resulted in removal of CO₂ gas from the off gases. Detailed investigation on the scrubbing of carbon dioxide has been done in this literature. Experiments were conducted at different throat gas velocities, liquid levels in outer cylinder and CO₂ inlet concentrations to study the carbon dioxide removal efficiency. Experimental results give more than 95% removal efficiency of CO₂ in the self priming venturi scrubber which can meet the environmental emission limit of CO₂ to save the human life.

Keywords: carbon dioxide, scrubbing, pollution control, self-priming venturi scrubber

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Authors: Ahmad Idris, Bishir Kado, Murtala Umar, Armaya`u Suleiman Labo

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Superpave is the short form of Superior Performing Asphalt Pavement and represents a basis for specifying component materials, asphalt mixture design and analysis, and pavement performance prediction. This new technology is the result of long research projects conducted by the strategic Highway Research program (SHRP) of the Federal Highway Administration. This research was aimed at examining the suitability of Aggregates found in Kano for used in Superpave design method. Aggregates samples were collected from different sources in Kano Nigeria and their Engineering properties, as they relate to the SUPERPAVE design requirements were determined. The average result of Coarse Aggregate Angularity in Kano was found to be 87% and 86% of one fractured face and two or more fractured faces respectively with a standard of 80% and 85% respectively. Fine Aggregate Angularity average result was found to be 47% with a requirement of 45% minimum. A flat and elongated particle which was found to be 10% has a maximum criterion of 10%. Sand equivalent was found to be 51% with the criteria of 45% minimum. Strength tests were also carried out, and the results reflect the requirements of the standards. The tests include Impact value test, Aggregate crushing value, and Aggregate Abrasion tests and the results are 27.5%, 26.7%, and 13%, respectively, with the maximum criteria of 30%. Specific gravity was also carried out and the result was found to have an average value of 2.52 with a criterion of 2.6 to 2.9 and Water absorption was found to be 1.41% with maximum criteria of 0.6%. From the study, the result of the tests indicated that the aggregates properties has met the requirements of Superpave design method based on the specifications of ASTMD 5821, ASTM D 4791, AASHTO T176, AASHTO T33 and BS815.

Keywords: Superpave, aggregates, asphalt mix, Kano

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Authors: Konstans Ruseva, Kristina Ivanova, Katerina Todorova, Margarita Gabrashanska, Tzanko Tzanov, Elena Vassileva

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Zwitterionic polymers (ZP) are well-known with their ultralow biofouling. They are successfully competing with poly(ethylene glycols) (PEG), which are considered as the “golden standard” in this respect. These unique properties are attributed to their strong hydration capacity, defined by the dipole-dipole interactions, arising between the ZP pendant groups as well as to the dipoles interaction with water molecules. Beside, ZP are highly resistant to bacterial adhesion thus ensuring an excellent anti-biofilm formation ability. Moreover, ZP are able to respond upon external stimuli such as temperature, pH, salt concentration changes which in combination with their anti-biofouling effect render this type of polymers as materials with a high potential in biomedical applications. The present work is focused on the development of zwitterionic hydrogels for efficient treatment of highly exudating and hard-to-heal chronic wounds. To this purpose, two types of ZP networks with different crosslinking degree were synthesized - polysulfobetaine (PSB) and polycarboxybetaine (PCB) ones. They were characterized in terms of their physico-mechanical properties, e.g. microhardness, swelling ability, smart behaviour. Furthermore, the potential of ZP networks to resist biofilm formation towards Staphylococcus aureus and Escherichia coli was studied. Their ability to reduce the high levels of myeloperoxidase and metalloproteinase, two enzymes that are part of the chronic wounds enviroenment, was revealed. Moreover, the in vitro cytotoxic assessment of PSB and PCB networks along with their in vivo performance in rats was also studied to reveal their high biocompatibility.

Keywords: absorption properties, biocompatibility, enzymatic inhibition activity, wound healing, zwitterionic polymers

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Authors: J. Iqbal, Z. Zara

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Five new Acceptor-Donor-Acceptor (A-D-A) type small donor molecules (M1-M5) namely; dimethyl cyanoacetate terthiophene di(methylthiophene) dibenzosilole (DMCAO3TBS) (M1), dimelononitrile terthiophene di(methylthiophene) dibenzosilole (DMCNTBS) (M2), dimethyl rhodanine terthiophene di(methylthiophene) dibenzosilole (DMRTBS) (M3), dimelanonitrile terthiophene di(methylthiophene) methyl fluorene (DMCNTF) (M4) and dimethyl rhodanine terthiophene di(methylthiophene) methyl fluorine (DMRTF) (M5) were designed and theoretically explored their electronic, photophysical and geometrical properties via DFT best functional MPW1PW91/6-311G (d,p) level of theory with respect to reference molecules dioctyl cyanoacetate terthiophene di(octylthiophene) dioctylfluorene (DCAO3TF) (Ra) and dioctyl cyanoacetate terthiophene di(octylthiophene) octylcarbazole (DCAO3TCz) (Rb). Among the designed donor molecules (M1-M5), M2 and M4 represented lowest band gap value (2.480 eV and 2.47 eV) with distinctive broad absorption peak at 598 and 601 nm in chloroform due to the presence of stronger electron withdrawing acceptor molecule which pulls the λmax value towards red shift. Theoretically estimated reorganization energies of these molecules recommended excellent property of charge mobility. The designed donor molecules M1-M5, demonstrated lower λe value with reference to their λh, showing that these molecules could be ideal candidates for the transfer of electron with and M2, M4 are best among these as champion molecules with having lowest λe (0.006 D and 0.005 D respectively). Additionally, the Voc of M2 and M4 are 2.01 eV and 1.85 eV respectively with reference respect to PCBM. Thus, our present investigation suggested that our designed donor molecules (M1-M5) are suitable candidates for the solar cell and proposed for high and better performance for the small molecule based solar cell devices.

Keywords: dibenzisilol, donor materials, hole mobility, organic solar cells

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