Search results for: quantum chemical

Authors: Ramesh Kumar, Rajesh Kumar, Shaktiman Singh, Atar Singh, Anshuman Bhardwaj, Ravindra Kumar Sinha, Anupma Kumari

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A detailed study of the ion chemistry of the Shaune Garnag glacier meltwater has been carried out to assess the role of active glacier in the chemical denudation rate. The chemical compositions of various ions in meltwater of the Shaune Garang glacier were analyzed during the melting period 2015 and 2016. Total 112 of melt water samples twice in a day were collected during ablation season of 2015 and 2016. To identify various factors controlling the dissolved ionic strength of Shaune Garang Glacier meltwater statistical analysis such as correlation matrix, Principle Component Analysis (PCA) and factor analysis were applied to deduce the result. Cation concentration for Ca²⁺ > Mg²⁺ > Na⁺ > K⁺ in the meltwater for both the years can be arranged in the order as Ca²⁺ > Mg²⁺ > Na⁺ > K⁺. Study showed that Ca²⁺ and HCO₃⁻ found to be dominant on the both melting period. Carbonate weathering identified as the dominant process controlling the dissolved ion chemistry of meltwater due to the high ratios of (Ca²⁺ + Mg²⁺) versus TZ+ and (Ca²⁺ + Mg²⁺) versus (Na⁺ + K⁺) in the study area. The cation denudation rate of the Shaune Garnag catchment is 3412.2 m⁻² a⁻¹, i.e. higher than the other glacierised catchment in the Himalaya, indicating intense chemical erosion in this catchment.

Keywords: Shaune Garang glacier, Hydrochemistry, chemical composition, cation denudation rate, carbonate weathering

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Authors: Pratikno Hidayat, Khamdan Cahyari

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Hydrogen is the ultimate choice of energy carriers in future. It contents high energy density (42 kJ/g), emits only water vapor during combustion and has high energy conversion up to 50% in fuel cell application. One of the promising methods to produce hydrogen is from organic waste through dark fermentation method. It utilizes sugar-rich organic waste as substrate and hydrogen-producing microorganisms to generate the hydrogen. Solid waste of sago processing industries in Indonesia is one of the promising raw materials for both producing biofuel hydrogen and mitigating the environmental impact due to the waste disposal. This research was meant to investigate the effect of chemical and biological pretreatment i.e. acid treatment and mushroom cultivation toward lignocellulosic waste of these sago industries. Chemical pretreatment was conducted through exposing the waste into acid condition using sulfuric acid (H2SO4) (various molar i.e. 0.2, 0.3, and 0.4 M and various duration of exposure i.e. 30, 60 and 90 minutes). Meanwhile, biological treatment was conducted through utilization of the solid waste as growth media of mushroom (Oyster and Ling-zhi) for 3 months. Dark fermentation was conducted at pH 5.0, temperature 27℃ and atmospheric pressure. It was noticed that chemical and biological pretreatment could improve hydrogen yield with the highest yield at 3.8 ml/g VS (31%v H2). The hydrogen production was successfully performed to generate high percentage of hydrogen, although the yield was still low. This result indicated that the explosion of acid chemical and biological method might need to be extended to improve degradability of the solid waste. However, high percentage of hydrogen was resulted from proper pretreatment of residual sludge of biogas plant to generate hydrogen-producing inoculum.

Keywords: hydrogen, sago waste, chemical, biological, dark fermentation, Indonesia

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Authors: Yang Li, Mingkai Liu, Qiong Rao, Zhongrui Gai, Ying Pan, Hongguang Jin

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Hydrogen is an ideal and potential energy carrier due to its high energy efficiency and low pollution. An alternative and promising approach to hydrogen generation is the chemical looping steam reforming of methane (CL-SRM) over iron-based oxygen carriers. However, the process faces challenges such as high reaction temperature (>850 ℃) and low methane conversion. We demonstrate that Ni-mixed Fe-based oxygen carrier particles have significantly improved the methane conversion and hydrogen production rate in the range of 450-600 ℃ under atmospheric pressure. The effect on the reaction reactivity of oxygen carrier particles mixed with different Ni-based particle mass ratios has been determined in the continuous unit. More than 85% of methane conversion has been achieved at 600 ℃, and hydrogen can be produced in both reduction and oxidation steps. Moreover, the iron-based oxygen carrier particles exhibited good cyclic performance during 150 consecutive redox cycles at 600 ℃. The mid-temperature iron-based oxygen carrier particles, integrated with a moving-bed chemical looping system, might provide a powerful approach toward more efficient and scalable hydrogen production.

Keywords: chemical looping, hydrogen production, mid-temperature, oxygen carrier particles

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Authors: Ben Salah Nahla

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The problem of water in Tunisia affects the quality and quantity. Tunisia is in a situation of water shortage. It was estimated that 4.6 Mm3/an. Moreover, the quality of water in Tunisia is also mediocre. In fact, 50% of the water has a high salinity (> 1.5g/l). There are several parameters which affect water quality such as sodium, fluoride. An excess of this parameter may induce some human health. Furthermore, the mining basin area has a problem of industrial waste. This problem may affect the water quality of the groundwater. Therefore, the purpose of this work is to assess the water quality in Basin Mining and the impact of fluorine. For this research, some water samples were done in the field and specific water analysis was implemented in the laboratory. Sampling is carried out on eight drilling in the area of the mining region. In the following, we will look at water view composition, physical and chemical quality. A physical-chemical analysis of water from a survey of the Mining area of Tunisia was performed and showed an excess for the following items: fluorine, sodium, sulfate. So many chemicals may be present in water. However, only a small number of them immediately concern in terms of health in all circumstances. Fluorine (F) is one particular chemical that is considered both necessary for the human body, but an excess of the rate of this chemical causes serious diseases. Sodium fluoride and sodium silicofluoride are more soluble and may spread in animals and plants where their toxicity largest organizations. The more complex particles such as cryolite and fluorite, almost insoluble, are more stable and less toxic. Thereafter, we will study the problem of excess fluorine in the water. The latter intended for human consumption must always comply with the limits for microbiological quality parameters and physical-chemical parameters defined by European standards (1.5 mg/l) and Tunisian (2 mg/l).

Keywords: water, minier basin, fluorine, silicofluoride

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Authors: Lucja Rodzik, Joanna Lewandowska-Lancucka, Michal Szuwarzynski, Krzysztof Szczubialka, Maria Nowakowska

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The analysis of nucleobases is of great importance for bioscience since their abnormal concentration in body fluids suggests the deficiency and mutation of the immune system, and it is considered to be an important parameter for diagnosis of various diseases. The presented conjugate meets the need for development of the effective, selective and highly sensitive sensor for nucleobase/nucleoside detection. The novel, highly fluorescent cadmium telluride quantum dots (CdTe QDs) functionalized with thymine and stabilized with thioglycolic acid (TGA) conjugates has been developed and thoroughly characterized. Successful formation of the material was confirmed by elemental analysis, and UV–Vis fluorescence and FTIR spectroscopies. The crystalline structure of the obtained product was characterized with X-ray diffraction (XRD) method. The composition of CdTe QDs and their thymine conjugate was also examined using X-ray photoelectron spectroscopy (XPS). The size of the CdTe-thymine was 3-6 nm as demonstrated using atomic force microscopy (AFM) and high resolution transmission electron microscopy (HRTEM) imaging. The plasmon resonance fluorescence band at 540 nm on excitation at 351 nm was observed for these nanoparticles. The intensity of this band increased with the increase in the amount of conjugated thymine with no shift in its position. Based on the fluorescence measurements, it was found that the CdTe-thymine conjugate interacted efficiently and selectively not only with adenine, a nucleobase complementary to thymine, but also with nucleosides and adenine-containing modified nucleosides, i.e., 5′-deoxy-5′-(methylthio)adenosine (MTA) and 2’-O-methyladenosine, the urinary tumor markers which allow monitoring of the disease progression. The applicability of the CdTe-thymine sensor for the real sample analysis was also investigated in simulated urine conditions. High sensitivity and selectivity of CdTe-thymine fluorescence towards adenine, adenosine and modified adenosine suggest that obtained conjugate can be potentially useful for development of the biosensor for complementary nucleobase/nucleoside detection.

Keywords: CdTe quantum dots, conjugate, sensor, thymine

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Authors: Iyagbaye O. Rich, Omoigberale O. Michael, Iyagbaye A. Louis

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The physical, chemical parameters and some trace contents of Ugbogui in Edo State, Nigeria were investigated from August 2015 to April 2016. Four stations were studied from upstream to downstream using standard methods. A total of thirty-three (33) physical and chemical characteristics and trace metal contents were examined; Air and water temperatures, depth, transparency, colour, turbidity, flow velocity, pH, total alkalinity, conductivity and dissolved solids etc. Other includes dissolved oxygen, oxygen saturation, biochemical oxygen demand, chloride, phosphate, sodium, nitrate, sulphate, potassium, calcium, magnesium, iron, lead, copper, zinc, nickel, cadmium, vanadium and chromium. Eleven (11) parameters exhibited clear seasonal variations. However, there were high significant differences (p < 0.01) in the values of depth, colour, total suspended solid, biochemical oxygen demand, chemical oxygen demand, chloride, bicarbonate, phosphate, sulphate, iron, manganese, zinc, copper, chromium and cadmium among the stations. The anthropogenic activities had negatively impacted at station 3 of the river, although most of the recorded values were still within permissible limits.

Keywords: anthropogenic activities, Nigeria, permissible limits, physical and chemical parameters, trace metal, water quality

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Authors: David C. Ni

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The current efforts for Grand Unification Theory (GUT) can be classified into General Relativity, Quantum Mechanics, String Theory and the related formalisms. In the geometric approaches for extending General Relativity, the efforts are establishing global and local invariance embedded into metric formalisms, thereby additional dimensions are constructed for unifying canonical formulations, such as Hamiltonian and Lagrangian formulations. The approaches of extending Quantum Mechanics adopt symmetry principle to formulate algebra-group theories, which evolved from Maxwell formulation to Yang-Mills non-abelian gauge formulation, and thereafter manifested the Standard model. This thread of efforts has been constructing super-symmetry for mapping fermion and boson as well as gluon and graviton. The efforts of String theory currently have been evolving to so-called gauge/gravity correspondence, particularly the equivalence between type IIB string theory compactified on AdS5 × S5 and N = 4 supersymmetric Yang-Mills theory. Other efforts are also adopting cross-breeding approaches of above three formalisms as well as competing formalisms, nevertheless, the related symmetries, dualities, and correspondences are outlined as principles and techniques even these terminologies are defined diversely and often generally coined as duality. In this paper, we firstly classify these dualities from the perspective of physics. Then examine the hierarchical structure of classes from mathematical perspective referring to Coleman-Mandula theorem, Hidden Local Symmetry, Groupoid-Categorization and others. Based on Fundamental Theorems of Algebra, we argue that rather imposing effective constraints on different algebras and the related extensions, which are mainly constructed by self-breeding or self-mapping methodologies for sustaining invariance, we propose a new addition, momentum-angular momentum duality at the level of electromagnetic duality, for rationalizing the duality algebras, and then characterize this duality numerically with attempt for addressing some unsolved problems in physics and astrophysics.

Keywords: general relativity, quantum mechanics, string theory, duality, symmetry, correspondence, algebra, momentum-angular-momentum

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Authors: Ahmed Nouasri, Tahar Dob, Toumi Mohamed, Dahmane Dahmane, Soumioa Krimat, Lynda Lamari, Chabane Chelghom

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The aim of this study is to investigate the chemical composition for the first time, and antimicrobial activities of essential oil (EO) of Thymus lanceolatus Desf., an endemic thyme from Tiaret province of Algeria. The chemical composition of hydrodistilled essential oil from flowering aerial parts has been analyzed by GC and GC/MS techniques, the antimicrobial activity was realised by agar disc diffusion method and MIC was determined in solid medium by direct contact. Essential oil of T. lanceolataus has been yielded of 2.336 (w/w) based on dry weight, the analyses cited above, led to the identification of 29 components, which accounted for 97.34% of the total oil. Oxygenated monoterpenes was the main fraction (88.31%) dominated by thymol (80.2%) as major component of this oil, followed by carvacrol (6.25%). The oil was found effective against all tested strains especially fungus, except Pseudomonas aeruginosa were low activity observed, in addition Gram (+) bacteria found to be more sensitive to the EO than Gram (-) bacteria. This activity was ranging from12±2.65mm to 60.00±0.00mm Ø, with the lowest MIC value of under 0.06mg/ml to 12.53mg/ml. This results provided the evidence that the studied plant might indeed be potential sources of natural antimicrobial agents

Keywords: Thymus lanceolatus Desf., essential oil, chemical composition, antimicrobial activities

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Authors: Shoubhik Mandal, Debarghya Mallick, Abhishek Banerjee, R. Ganesan, P. S. Anil Kumar

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We report magnetotransport measurements in Bi₁Sb₁Te₁.₅Se₁.₅/RuCl₃ heterostructure nanodevices. Bi₁Sb₁Te₁.₅Se₁.₅ (BSTS) is a strong three-dimensional topological insulator (3D-TI) that hosts conducting topological surface states (TSS) enclosing an insulating bulk. α-RuCl₃ (namely, RuCl₃) is an anti-ferromagnet that is predicted to behave as a Kitaev-like quantum spin liquid carrying Majorana excitations. Temperature (T)-dependent resistivity measurements show the interplay between parallel bulk and surface transport channels. At T < 150 K, surface state transport dominates over bulk transport. Multi-channel weak anti-localization (WAL) is observed, as a sharp cusp in the magnetoconductivity, indicating strong spin-orbit coupling. The presence of top and bottom topological surface states (TSS), including a pair of electrically coupled Rashba surface states (RSS), are indicated. Non-linear Hall effect, explained by a two-band model, further supports this interpretation. Finally, a low-T logarithmic resistance upturn is analyzed using the Lu-Shen model, supporting the presence of gapless surface states with a π Berry phase.

Keywords: topological materials, electrical transport, Lu-Shen model, quantum spin liquid

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Authors: Yasemin Seki, Aysun Akşit

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The goal of this research is to modify the surface characterization of jute yarns with different chemical agents to improve the compatibility with a non-polar polymer, polypropylene, when used as reinforcement. A literature review provided no knowledge on surface treatment of jute fibers with sodium perborate trihydrate. This study also aims to compare the efficiency of sodium perborate trihydrate on jute fiber treatment with other commonly used chemical agents. Accordingly, jute yarns were treated with 0.02% potassium dichromate (PD), potassium permanganate (PM) and sodium perborate trihydrate (SP) aqueous solutions in order to enhance interfacial compatibility with polypropylene in this study. The effect of treatments on surface topography, surface chemistry and interfacial shear strength of jute yarns with polypropylene were investigated. XPS results revealed that surface treatments enhanced surface hydrophobicity by increasing C/O ratios of fiber surface. Surface roughness values increased with the treatments. The highest interfacial adhesion with polypropylene was achieved after SP treatment by providing the highest surface roughness values and hydrophobic character of jute fiber.

Keywords: jute, chemical modification, sodium perborate, polypropylene

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Authors: P. Ahuja, K. S. S. Sai Krishna

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There is a concern over the energy shortage in the modern societies as it is one of the primary necessities. Renewable energy, mainly biomass, is found to be one feasible solution as it is inexhaustible and clean energy source all over the world. Out of various methods, thermo chemical conversion is considered to be the most common and convenient method to extract energy from biomass. The thermo-chemical methods that are employed are gasification, liquefaction and combustion. On gasification biomass yields biogas, on liquefaction biomass yields bio-oil and on combustion biomass yields bio-char. Any attempt to biomass gasification, liquefaction or combustion calls for a good understanding of biomass pyrolysis. So, Irrespective of the method used the first step towards the thermo-chemical treatment of biomass is pyrolysis. Pyrolysis mainly converts the solid mass into liquid with gas and residual char as the byproducts. Liquid is used for the production of heat, power and many other chemicals whereas the gas and char can be used as fuels to generate heat.

Keywords: biomass, fluidisation, pyrolysis, simulation

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Authors: Tarek Duzan, Walid Eddib

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The marine shallow carbonate reservoir (G- Eocene) is one of the biggest mature water drive reservoir of Waha Oil Company. The cumulative oil produced up to date is about to eighty percent of the booked original oil in place at ninety five percent of Water cut. However, the company believes that there is a good amount of remaining oil left need to be recovered. Many laboratory studies have been conducted to see the possibility drain the commercial oil left behind using two types of gases, namely, carbone dioxide and enriched hydrocarbon gas injection. The conclusions of those cases were inconclusive Technically and Economically. Therefore, the company has decided to verify another Tertiary Recovery (EOR) technique that may be applied to the interested reservoir. A global screening criteria and quick Laboratory chemical tests have been conducted by using many types of chemical injection into real rock samples. The outcomes were unique economically and provide a significant increase in the commercial oil left. Finally, the company has started conducting a sector pilot plan before proceeding with a full plan. There are many wellbores available to use in a potential field Enhanced Oil Recovery.

Keywords: chemical lab. test, ASP, rock types, oil samples, and global screening criteria

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Authors: M. N. Akhtar, J. N. Akhtar

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The present study evaluates the properties of class F fly ash as a replacement of natural materials in civil engineering construction industry. The low-lime flash similar to class F is the prime variety generated in India, although it has significantly smaller volumes of high-lime fly ash as compared to class C. The chemical and physical characterization of the sample is carried out with the number of experimental approaches in order to investigate all relevant features present in the samples. For chemical analysis, elementary quantitative results from point analysis and scanning electron microscopy (SEM)/dispersive spectroscopy (EDS) techniques were used to identify the element images of different fractions. The physical properties found very close to the range of common soils. Furthermore, the fly ash-based bricks were prepared by the same sample of class F fly ash and the results of compressive strength similar to that of Standard Clay Brick Grade 1 available in the local market of India.

Keywords: fly ash, class F, class C, chemical, physical, SEM, EDS

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Authors: M. Benhamza, M. Touati, M. Aissaoui

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The Guelma-Bouchegouf irrigated area is located in the north-east of the country; it extends about 80 km. It was commissioned in 1996, with an irrigable area of 9250 ha, it spreads on both banks of the Seybouse Wadi and it is subdivided into five autonomous distribution sectors. In order to assess the state of groundwater quality, physico-chemical and organic analyzes were carried out during the low water period in November 2017, at the level of fourteen wells in the Guelma-Bouchegouf irrigation area. The interpretation of the results of the chemical analyzes shows that the waters of the study area belong to two dominant chemical facies: sulphated-chlorinated-calcium and Sulfated-chlorinated-sodium. The mineral quality of the groundwater in the study area shows that Ca²⁺, Cl⁻ and SO₄²⁻ indicate little to significant pollution, Na⁺ and Mg²⁺ show moderate to significant mineralization of water, closely correlated with very high conductivities. NO₃⁻ and NH⁴⁺ show little to significant pollution throughout the study area. Phosphate represents a significant pollution, with excessive values exceeding the allowable standard. Phosphate concentrations indicate pollution caused by agricultural practices in the irrigated area, following the use of phosphates in the form of chemical fertilizers or pesticides.

Keywords: Algeria, groundwater, irrigated perimeter, pollution

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Authors: Karolina Ordon, Sandrine Coste, Malgorzata Makowska-Janusik, Abdelhadi Kassiba

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Photocatalytic processes play key role in the production of a new source of energy (as hydrogen), design of self-cleaning surfaces or for the environment preservation. The most challenging task deals with the purification of water distinguished by high efficiency. In the mentioned process, organic pollutants in solutions are decomposed to the simple, non-toxic compounds as H2O and CO2. The most known photocatalytic materials are ZnO, CdS and TiO2 semiconductors with a particular involvement of TiO2 as an efficient photocatalysts even with a high band gap equal to 3.2 eV which exploit only UV radiation from solar emitted spectrum. However, promising material with visible light induced photoactivity was searched through the monoclinic polytype of BiVO4 which has energy gap about 2.4 eV. As required in heterogeneous photocatalysis, the high contact surface is required. Also, BiVO4 as photocatalyst can be optimized by increasing its surface area by achieving the mesoporous structure synthesize. The main goal of the present work consists in the synthesis and characterization of BiVO4 mesoporous thin film. The synthesis method based on sol-gel was carried out using a standard surfactants such as P123 and F127. The thin film was deposited by spin and dip coating method. Then, the structural analysis of the obtained material was performed thanks to X-ray diffraction (XRD) and Raman spectroscopy. The surface of resulting structure was investigated using a scanning electron microscopy (SEM). The computer simulations based on modeling the optical and electronic properties of bulk BiVO4 by using DFT (density functional theory) methodology were carried out. The semiempirical parameterized method PM6 was used to compute the physical properties of BiVO4 nanostructures. The Raman and IR absorption spectra were also measured for synthesized mesoporous material, and the results were compared with the theoretical predictions. The simulations of nanostructured BiVO4 have pointed out the occurrence of quantum confinement for nanosized clusters leading to widening of the band gap. This result overcame the relevance of nanosized objects to harvest wide part of the solar spectrum. Also, a balance was searched experimentally through the mesoporous nature of the films devoted to enhancing the contact surface as required for heterogeneous catalysis without to lower the nanocrystallite size under some critical sizes inducing an increased band gap. The present contribution will discuss the relevant features of the mesoporous films with respect to their photocatalytic responses.

Keywords: bismuth vanadate, photocatalysis, thin film, quantum-chemical calculations

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Authors: M. Helen

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Chemical graph serves as a convenient model for any real or abstract chemical system. Dendrimers are novel three dimensional hyper branched globular nanopolymeric architectures. Drug delivery scientists are especially enthusiastic about possible utility of dendrimers as drug delivery tool. Dendrimers like poly L lysine (PLL), poly-propylene imine (PPI) and poly-amidoamine (PAMAM), etc., are used as gene carrier in drug delivery system because of their chemical characteristics. These characteristics of chemical compounds are analysed using topological indices (invariants under graph isomorphism) such as Wiener index, Zagreb index, etc., Prof. V. R. Kulli motivated by the application of Zagreb indices in finding the total π energy and derived Gourava indices which is an improved version over Zagreb indices. In this paper, we study the structure of PLL-Dendrimer that has the following applications: reduction in toxicity, colon delivery, and topical delivery. Also, we determine first and second Gourava indices, first and second hyper Gourava indices, product and sum connectivity Gourava indices for PLL-Dendrimer. Gourava Indices have found applications in Quantitative Structure-Property Relationship (QSPR)/ Quantitative Structure-Activity Relationship (QSAR) studies.

Keywords: connectivity Gourava indices, dendrimer, Gourava indices, hyper GouravaG indices

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Authors: Alexey Mustafin

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This paper explores the complex interplay between materialism, spiritualism, dualism, and non-dualism in the context of both Western and Eastern philosophical traditions. The research question is centered around understanding the implications of these perspectives on our comprehension of reality. The study employs a comparative analysis of worldviews, scientific perspectives, and case studies to achieve its objectives. The theoretical framework examines the critiques of materialism, spiritualism, dualism, and non-dualism, synthesizing different perspectives. A comparative analysis of Western (Greek, Christian, and Enlightenment) and Eastern (Hinduism, Buddhism, and Taoism) philosophical traditions provides a holistic understanding of diverse worldviews. The study further investigates scientific perspectives, including classical physics, quantum physics, biology, neuroscience, and their implications on the understanding of reality. Case studies on near-death experiences, meditation, healing, and parapsychology serve as practical examples of the interplay between these perspectives. The synthesis of findings offers insights into the implications for our understanding of reality and highlights future directions for research in this interdisciplinary field.

Keywords: biocentrism, quantum physics, neurosciense and consciousness, meditation and brain, religion experiences and scientific research, buddhism and science

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Authors: Jonathan E. Oghenekohwo

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The return to scale constitutes a significant investment index in the determination of the quantum of resources that is deployed in investment decision on worker’s continuing professional development. Such investment decision is always predicted on the expected outcomes to the individual, institution and the society in context. Several investments in the development of human capacity on the job have been made, but the return to the scale of such seems not to have been correlated positively with the quantum of resources invested in terms of productivity and performance among workers in many universities. This paper thus found out that, despite the commitment and policy instrument to avail workers the right of continuing professional development, the multiplier effects are not evident in diligence, commitment, honesty, dedication, productivity and improved performance on the job among most administrative staff in Nigerian Universities This author, therefore concludes that, given the policy on the right of workers to get trained on-the job, the outcomes of such training must reflect on the overall performance indices, otherwise, institutions should carry out a forensic analysis of the types of continuing professional development programmes that workers participate in, whether or not, they are consistent with the vision and mission of the institutions in terms of economies of scale of workers professional development to the individual, institution and the nation in context.

Keywords: continuing, professional development, economies of scale, worker’s education, administrative staff

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Authors: Ho-Wa Li, Sai-Wing Tsang

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The excitonic effect in organic semiconductors plays a key role in determining the electronic devices performance. Strong exciton binding energy has been regarded as the detrimental factor limiting the further improvement in organic photovoltaic cells. To the best of our knowledge, only limited reported can be found in measuring the exciton binding energy in organic photovoltaic materials. Conventional sophisticated approach using photoemission spectroscopy (UPS and IPES) would limit the wide access of the investigation. Here, we demonstrate a facile approach to study the electrical and optical quantum efficiencies of a series of conjugated photovoltaic polymer, fullerene and non-fullerene materials. Quantitative values of the exciton binding energy in those prototypical materials were obtained with concise photovoltaic device structure. And the extracted binding energies have excellent agreement with those determined by the conventional photoemission technique. More importantly, our findings can provide valuable information on the excitonic dissociation in the first excited state. Particularly, we find that the high binding energy of some non-fullerene acceptors limits the combination of polymer acceptors for efficiency exciton dissociation. The results bring insight into the engineering of excitonic effect for the development of efficient organic photovoltaic cells.

Keywords: organic photovoltaics, quantum efficiency, exciton binding energy, device physics

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Authors: Md. Shah Alam

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Mushfiq Ahmad has defined a Mixed Number, which is the sum of a scalar and a Cartesian vector. He has also defined the elementary group operations of Mixed numbers i.e. the norm of Mixed numbers, the product of two Mixed numbers, the identity element and the inverse. It has been observed that Mixed Number is consistent with Pauli matrix algebra and a handy tool to work with Dirac electron theory. Its use as a mathematical method in Physics has been studied. (1) We have applied Mixed number in Quantum Mechanics: Mixed Number version of Displacement operator, Vector differential operator, and Angular momentum operator has been developed. Mixed Number method has also been applied to Klein-Gordon equation. (2) We have applied Mixed number in Electrodynamics: Mixed Number version of Maxwell’s equation, the Electric and Magnetic field quantities and Lorentz Force has been found. (3) An associative transformation of Mixed Number numbers fulfilling Lorentz invariance requirement is developed. (4) We have applied Mixed number algebra as an extension of Complex number. Mixed numbers and the Quaternions have isomorphic correspondence, but they are different in algebraic details. The multiplication of unit Mixed number and the multiplication of unit Quaternions are different. Since Mixed Number has properties similar to those of Pauli matrix algebra, Mixed Number algebra is a more convenient tool to deal with Dirac equation.

Keywords: mixed number, special relativity, quantum mechanics, electrodynamics, pauli matrix

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Authors: Iftikhar Ahmad, Mohammad Islam

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Thermally exfoliated graphene nanomaterial was reinforced into Al2O3 ceramic and the nanocomposites were consolidated using rapid high-frequency induction heat sintering route. The resulting nanocomposites demonstrated higher mechanical properties due to efficient GNS incorporation and chemical interaction with the Al2O3 matrix grains. The enhancement in mechanical properties is attributed to (i) uniformly-dispersed GNS in the consolidated structure (ii) ability of GNS to decorate Al2O3 nanoparticles and (iii) strong GNS/Al2O3 chemical interaction during colloidal mixing and pullout/crack bridging toughening mechanisms during mechanical testing. The GNS/Al2O3 interaction during different processing stages was thoroughly examined by thermal and structural investigation of the interfacial area. The formation of an intermediate aluminum oxycarbide phase (Al2OC) via a confined carbothermal reduction reaction at the GNS/Al2O3 interface was observed using advanced electron microscopes. The GNS surface roughness improves GNS/Al2O3 mechanical locking and chemical compatibility. The sturdy interface phase facilitates efficient load transfer and delayed failure through impediment of crack propagation. The resulting nanocomposites, therefore, offer superior toughness.

Keywords: ceramics, nanocomposites, interfaces, nanostructures, electron microscopy, Al2O3

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Authors: Nenashev Yaroslav, Russkin Oleg

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The mixing process is one of the most important and critical stages in many industrial sectors, such as chemistry, pharmaceuticals, and the food industry. When designing equipment with mixing impellers, technology developers often encounter working environments with complex physical properties and rheology. In such cases, the use of computational fluid dynamics tools is an excellent solution to mitigate risks and ensure the stable operation of the equipment. The research focuses on one of the designed reactors with mixing impellers intended for polymer synthesis. The study describes an approach to modeling reactors of similar configurations, taking into account the complex properties of the mixed liquids using the computational fluid dynamics (CFD) method. To achieve this goal, a complex 3D model was created, accurately replicating the functionality of chemical equipment. The model allows for the assessment of the hydrodynamic behavior of the reaction mixture inside the reactor, consideration of heat release due to the reaction, and the heat exchange between the reaction mixture and the cooling medium. The results indicate that the choice of the type and size of the mixing device significantly affects the efficiency of the mixing process inside the chemical reactor.

Keywords: CFD, mixing, blending, chemical reactor, non-Newton liquids, polymers

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Authors: Hernandez Pardo Diego F., Guiza Arguello Viviana R., Coy Echeverria Ana, Viejo Abrante Fernando

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The biological hydroxyapatite obtained from bovine bone arouses great interest in its application as a material for bone regeneration due to its better bioactive behavior in comparison with synthetic hydroxyapatite. For this reason, the objective of the present investigation was to determine the effect of chemical and thermal treatments in obtaining biological bovine hydroxyapatite of high purity and crystallinity. Two different chemical reagents were evaluated (NaOH and HCl) with the aim to remove the organic matrix of the bovine cortical bone. On the other hand, for analyzing the effect of thermal treatment temperature was ranged between 500 and 1000°C for a holding time of 4 hours. To accomplish the above, the materials before and after the chemical and thermal treatments were characterized by elemental compositional analysis (CHN), infrared spectroscopy by Fourier transform (FTIR), RAMAN spectroscopy, scanning electron microscopy (SEM), thermogravimetric analysis (TGA) and X-ray diffraction (XRD) and energy dispersion X-ray spectroscopy (EDS). The results allowed to establish that NaOH is more effective in the removal of the organic matrix of the bone when compared to HCl, whereas a thermal treatment at 700ºC for 4 hours was enough to obtain biological hydroxyapatite of high purity and crystallinity.

Keywords: bovine bone, hydroxyapatite, biomaterials, thermal treatment

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Authors: Insaf Mehani, Bachir Bouchekima

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The fight against climate change and the replacement of fossil energies nearing exhaustion gradually emerge as major societal and economic challenges. It is possible to develop common dates of low commercial value, and put on the local and international market a new generation of products with high added values such as bio ethanol. Besides its use in chemical synthesis, bio ethanol can be blended with gasoline to produce a clean fuel while improving the octane.

Keywords: bio-energy, waste dates, bio ethanol, Algeria

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Authors: Elias Akoury

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Nuclear Magnetic Resonance (NMR) spectroscopy is an indispensable technique used in structure determination of small and macromolecules to study their physical properties, elucidation of characteristic interactions, dynamics and thermodynamic processes. Quantum mechanics defines the theoretical description of NMR spectroscopy and treatment of the dynamics of nuclear spin systems. The phenomenon of residual dipolar coupling (RDCs) has become a routine tool for accurate structure determination by providing global orientation information of magnetic dipole-dipole interaction vectors within a common reference frame. This offers accessibility of distance-independent angular information and insights to local relaxation. The measurement of RDCs requires an anisotropic orientation medium for the molecules to partially align along the magnetic field. This can be achieved by introduction of liquid crystals or attaching a paramagnetic center. Although anisotropic paramagnetic tags continue to mark achievements in the biomolecular NMR of large proteins, its application in small organic molecules remains unspread. Here, we propose a strategy for the synthesis of a lanthanide tag and the measurement of RDCs in organic molecules using paramagnetic lanthanide complexes.

Keywords: lanthanide tags, NMR spectroscopy, residual dipolar coupling, quantum mechanics of spin dynamics

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Authors: G. E. Gandomkar, E. Bekhradinassab, S. Sabbaghi, M. M. Zerafat

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The reduction of water content in crude oil emulsions reduces pipeline corrosion potential and increases the productivity. Chemical emulsification of crude oil emulsions is one of the methods available to reduce the water content. Presence of demulsifier causes the film layer between the crude oil emulsion and water droplets to become unstable leading to the acceleration of water coalescence. This research has been performed to study the improvement performance of a chemical demulsifier by silica nanoparticles. The silica nano-particles have been synthesized by sol-gel technique and precipitation using poly vinyl alcohol (PVA) and poly ethylene glycol (PEG) as surfactants and then nano-particles are added to the demulsifier. The silica nanoparticles were characterized by Particle Size Analyzer (PSA) and SEM. Upon the addition of nanoparticles, bottle tests have been carried out to separate and measure the water content. The results show that silica nano-particles increase the demulsifier efficiency by about 40%.

Keywords: demulsifier, dehydration, silicon dioxide, nanoparticle

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Authors: S. N. Turkmen, A. S. Kipcak, N. Tugrul, E. M. Derun, S. Piskin

Abstract:

Activated carbon is an amorphous carbon chain which has extremely extended surface area. High surface area of activated carbon is due to the porous structure. Activated carbon, using a variety of materials such as coal and cellulosic materials; can be obtained by both physical and chemical methods. The prepared activated carbon can be used for decolorize, deodorize and also can be used for removal of organic and non-organic pollution. In this study, pomegranate peel was subjected to 800W microwave power for 1 to 4 minutes. Also fresh pomegranate peel was used for the reference material. Then ZnCl2 was used for the chemical activation purpose. After the activation process, activated pomegranate peels were used for the adsorption of Zn metal (40 ppm) in the waste water. As a result of the adsorption experiments, removal of heavy metals ranged from 89% to 85%.

Keywords: activated carbon, adsorption, chemical activation, microwave, pomegranate peel

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Authors: Subhojyoti Chatterjee, Peter J. Mahon, Feng Wang

Abstract:

Resveratrol (RvL), a phenolic compound, is a key ingredient in wine and tomatoes that has been studied over the years because of its important bioactivities such as anti-oxidant, anti-aging and antimicrobial properties. Out of the two isomeric forms of resveratrol i.e. trans and cis, the health benefit is primarily associated with the trans form. Thus, studying the structural properties of the isomers will not only provide an insight into understanding the RvL isomers, but will also help in designing parameters for differentiation in order to achieve 99.9% purity of trans-RvL. In the present study, density function theory (DFT) study is conducted, using the B3LYP/6-311++G** model to explore the through bond and through space intramolecular interactions. Properties such as vibrational spectroscopy (IR and Raman), nuclear magnetic resonance (NMR) spectra, excess orbital energy spectrum (EOES), energy based decomposition analyses (EDA) and Fukui function are calculated. It is discovered that the structure of trans-RvL, although it is C1 non-planar, the backbone non-H atoms are nearly in the same plane; whereas the cis-RvL consists of two major planes of R1 and R2 that are not in the same plane. The absence of planarity gives rise to a H-bond of 2.67Å in cis-RvL. Rotation of the C(5)-C(8) single bond in trans-RvL produces higher energy barriers since it may break the (planar) entire conjugated structure; while such rotation in cis-RvL produces multiple minima and maxima depending on the positions of the rings. The calculated FT-IR spectrum shows very different spectral features for trans and cis-RvL in the region 900 – 1500 cm-1, where the spectral peaks at 1138-1158 cm-1 are split in cis-RvL compared to a single peak at 1165 cm-1 in trans-RvL. In the Raman spectra, there is significant enhancement of cis-RvL in the region above 3000cm-1. Further, the carbon chemical environment (13C NMR) of the RvL molecule exhibit a larger chemical shift for cis-RvL compared to trans-RvL (Δδ = 8.18 ppm) for the carbon atom C(11), indicating that the chemical environment of the C group in cis-RvL is more diverse than its other isomer. The energy gap between highest occupied molecular orbital (HOMO) and the lowest occupied molecular orbital (LUMO) is 3.95 eV for trans and 4.35 eV for cis-RvL. A more detailed inspection using the recently developed EOES revealed that most of the large energy differences i.e. Δεcis-trans > ±0.30 eV, in their orbitals are contributed from the outer valence shell. They are MO60 (HOMO), MO52-55 and MO46. The active sites that has been captured by Fukui function (f + > 0.08) are associated with the stilbene C=C bond of RvL and cis-RvL is more active at these sites than in trans-RvL, as cis orientation breaks the large conjugation of trans-RvL so that the hydroxyl oxygen’s are more active in cis-RvL. Finally, EDA highlights the interaction energy (ΔEInt) of the phenolic compound, where trans is preferred over the cis-RvL (ΔΔEi = -4.35 kcal.mol-1) isomer. Thus, these quantum mechanics results could help in unwinding the diversified beneficial activities associated with resveratrol.

Keywords: resveratrol, FT-IR, Raman, NMR, excess orbital energy spectrum, energy decomposition analysis, Fukui function

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Authors: M. B. Mshelia, J. K. Balogun, J. Auta, N. O. Bankole

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Studies on some aspects of the physico-chemical parameters of Jebba Lake, Niger State, Nigeria was carried out from January to December, 2011. The aim was to investigate some of the physico-chemical parameters relevant to life and health of fish in the water body. Six (6) sampling sites were selected at random which covered Northern (Faku and Awuru), middle (Old Gbajibo and Shankade) and southern zones (New Gbajibo and Jebba dam} of Jebba Lake. Sampling was carried out for the period of 12 Months. The Physico-chemical parameters that were considered were water temperature, pH, dissolved oxygen, electrical conductivity, water transparency, phosphate and nitrate. They were all measured using standard methods. The results showed that water temperature values ranged between 26.06 ± 0.15a in Jebba lake site to 27.34 ± 0.12b in Shankade sampling site, depth varied from 8.08m to 31.64m, water current was between 20.10.62 cm/sec and 26.46 cm/sec, Secchi disc transparency ranged from0.46±0.01 m in New Gbajibo, while the highest mean value was 0.53 ± 0.04 m in Jebba dam., pH varied from 6.49 ± 0.01 and 7.59,5.35±0.03a mg/l in New Gbajibo and 6.75 ± 0.03 mg/l in Faku.The dissolved oxygen varied between 5.35±0.03a mg/l in New Gbajibo and 6.75 ± 0.03 mg/l in Faku.,The mean conductivity value was highest in Faku and Jebba with 128.8 ± 0.32 and 128.8 ± 0.42homs/cm) respectively, Alkalinity ranged 43.00±0.02 to33.30±0.32 mg/l., The nitrate-nitrogen range (2.37 ± 0.08 – 6.40 ± 0.50mg/l)., The mean values of phosphate-phosphorus (PO4-P) recorded varied between 0.18 ± 0.00 mg/l in Faku to 0.47 + 0.10 mg/l in Old Gbajibo.The highest mean value for total dissolved solids was 57.88 ± 0.28 mg/l in Shankade, while the lowest mean value of 39.17 ± 0.42 mg/l was recorded in Faku. Free CO2 ranged from 1.75 mg/l to 2.94 mg/l, Biochemical oxygen demand (BOD) was between 4.25 mg/l and 5.41 mg/l and nitrate-nitrogen concentration was between 2.37 mg/l and 6.40 mg/l. There were significant differences (P < 0.05) between these parameters in relation to stations. Generally, the physico-chemical characteristics of Lake Jebba were within the productive values for aquatic systems, and strongly indicate that the lake is unpolluted.

Keywords: Jebba Lake, water quality, secchi disc, DO meter, sampling sites, physico-chemical parameters

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Authors: Tom Nakotte, Hongmei Luo

Abstract:

Lead chalcogenide-based (PbS, PbSe, and PbTe) quantum dots (QDs) were synthesized for the purpose of implementing them in radiation detectors. Pb based materials have long been of interest for gamma and x-ray detection due to its high absorption cross section and Z number. The emphasis of the studies was on exploring how to control charge carrier transport within thin films containing the QDs. The properties of QDs itself can be altered by changing the size, shape, composition, and surface chemistry of the dots, while the properties of carrier transport within QD films are affected by post-deposition treatment of the films. The QDs were synthesized using colloidal synthesis methods and films were grown using multiple film coating techniques, such as spin coating and doctor blading. Current QD radiation detectors are based on the QD acting as fluorophores in a scintillation detector. Here the viability of using QDs in solid-state radiation detectors, for which the incident detectable radiation causes a direct electronic response within the QD film is explored. Achieving high sensitivity and accurate energy quantification in QD radiation detectors requires a large carrier mobility and diffusion lengths in the QD films. Pb chalcogenides-based QDs were synthesized with both traditional oleic acid ligands as well as more weakly binding oleylamine ligands, allowing for in-solution ligand exchange making the deposition of thick films in a single step possible. The PbS and PbSe QDs showed better air stability than PbTe. After precipitation the QDs passivated with the shorter ligand are dispersed in 2,6-difloupyridine resulting in colloidal solutions with concentrations anywhere from 10-100 mg/mL for film processing applications, More concentrated colloidal solutions produce thicker films during spin-coating, while an extremely concentrated solution (100 mg/mL) can be used to produce several micrometer thick films using doctor blading. Film thicknesses of micrometer or even millimeters are needed for radiation detector for high-energy gamma rays, which are of interest for astrophysics or nuclear security, in order to provide sufficient stopping power.

Keywords: colloidal synthesis, lead chalcogenide, radiation detectors, quantum dots

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