The International Journal of Chemoinformatics and Chemical Engineering (IJCCE) supports scientific innovation and technological advancements that lead to the betterment of society's needs and cater... Show More

The International Journal of Chemoinformatics and Chemical Engineering (IJCCE) supports scientific innovation and technological advancements that lead to the betterment of society's needs and cater to various research communities. In this direction, here is addressed the application of magnetic nanoparticles that can enable sustainable and integrated water management, which can lead to sustainable water purification. Therefore, functionalized magnetic NPs have a high degree of interaction and the ability to remove specific contaminant wastewater. To this end, magnetic nanoparticles can be an excellent remedy for the treatment of polluted water to obtain clean and safe potable water.

Microbial fuel cells (MFCs) set a new trend of converting chemical energy or bio energy to electricity from wastewater (domestic and industries) at the same time removal of chemical oxygen demand... Show More

Microbial fuel cells (MFCs) set a new trend of converting chemical energy or bio energy to electricity from wastewater (domestic and industries) at the same time removal of chemical oxygen demand (COD) from the wastewater. Electrical energy generated from microbial fuel cell could be used for small electrical device example biosensors. The main components of MFCs are the anode, and the cathode salt bridge. It contains an anode chamber and a cathode chamber which separate electrodes for the production of electricity, using wastewater in an anaerobic chamber helps grow native microorganisms. Adding substrates increases productivity of the electrons that are moving from the anode chamber to the cathode chamber by help of the salt bridge. Bioreactors based on power generation in MFCs are a new approach to wastewater treatment. Power generation and current is modulated in this system. If it is optimised, MFCs would prove to be new method to offset wastewater treatment plant operating costs.

This study examined the potential use of sugarcane bagasse ash as a partial cement replacement material and treated domestic wastewater was made for the mixing and curing of concrete. The bagasse... Show More

This study examined the potential use of sugarcane bagasse ash as a partial cement replacement material and treated domestic wastewater was made for the mixing and curing of concrete. The bagasse ash was collected from the Malaprabha sugar industry, Belagavi, and the treated wastewater was collected from Dr. Prabhakar Kore Hospital & MRC, Belagavi. The work involved the design of M20 grade concrete with w/c ratio of 0.40 and also chemical admixture was made used. The study evaluated the slump, compressive strength, and split tensile strength of concrete with different cement replacement ratios. An equal number of cubes and cylinders were casted and were cured in both tap water and treated wastewater separately for a curing period of 28 days and 56 days. The compressive and tensile strength results were obtained after 28 days of curing period for cubes and cylinders. Results show that replacement of cement with bagasse ash and curing them under treated wastewater obtained good results, which supports waste minimization and utilization. The blended concrete compressive strength results also indicate that the easing of sulphate attack will be drastically reduced when cured under treated wastewater.

This article first establishes the existence of integral equality relatively to the issue of the transmission of information by elements of lower and higher dimensions in the polytopes of the higher... Show More

This article first establishes the existence of integral equality relatively to the issue of the transmission of information by elements of lower and higher dimensions in the polytopes of the higher dimension that describe natural objects in the nanoworld. This integral equality is called the law of conservation of incidents. There is the incidence interpreted as the transfer of information from one material body to another. The fulfillment of the law of conservation of incidents for the n - simplex of the n - golden - hyper - rhombohedron and the n - cross - polytope is proved in general terms. It is shown that the law of conservation of incidents is valid for both regular bodies and irregular bodies, which can be clusters of chemical compounds. The incident conservation law can serve as a mathematical basis for the recently discovered epigenetic principle of the transmission of hereditary information without changing the sequence of genes in DNA and RNA molecules.

The synthesis of 5,5 '- (ethane-1,2-diylbis (azaneylylidene)) bis (3-undecyl-1,5-dihydro-4H-1,2,4-triazol-4-amine) and its Co (II) complex was carried out, and their structural spectroscopic... Show More

The synthesis of 5,5 '- (ethane-1,2-diylbis (azaneylylidene)) bis (3-undecyl-1,5-dihydro-4H-1,2,4-triazol-4-amine) and its Co (II) complex was carried out, and their structural spectroscopic properties were determined. The mode of bonding for the complexes was accomplished based on the elemental analysis, IR, UV-Vis, and NMR spectroscopy. Electronic structures and spectroscopic properties of the title compound were investigated from the calculative point of view. DFT/B3LYP optimization was performed based on the 6–31++G(d,p) basis set. In addition, the vibrational frequency analysis was performed with the optimized geometry at the same level of theory.

Optimization is of great interest and it has widespread applications in engineering and science. It has become a major technology contributor to the growth of industry. It is extensively used in... Show More

Optimization is of great interest and it has widespread applications in engineering and science. It has become a major technology contributor to the growth of industry. It is extensively used in solving a wide variety of problems in design, operation, and analysis of engineering and technological processes. Optimization of large-scale problems pose difficulties concerning to dimensionality, differentiability, multimodality and nonlinearity in objective functions and constraints. In order to overcome such difficulties, there has been a rapidly growing interest in advanced optimization algorithms. Stochastic and evolutionary optimization algorithms are increasingly used to solve challenging optimization problems. These algorithms include genetic algorithm, simulated annealing, differential evolution, ant colony optimization, tabu search, particle swarm optimization, artificial bee colony algorithm, and cuckoo search algorithm. These algorithms are typically inspired by some phenomena from nature and they are robust. These algorithms do not require any gradient information and are even suitable to solve discrete optimization problems. These methods are extensively used to solve the optimization problems concerning to systems that are highly nonlinear, high dimensional, and noisy or for solving problems that are not easily solved by classical deterministic methods of optimization.

The representations of the sugar molecule and the residue of phosphoric acid in the form of polytopes of higher dimension are used. Based on these ideas and their simplified three-dimensional... Show More

The representations of the sugar molecule and the residue of phosphoric acid in the form of polytopes of higher dimension are used. Based on these ideas and their simplified three-dimensional images, a three-dimensional image of nucleic acids is constructed. The geometry of the neighborhood of the compound of two nucleic acid helices with nitrogen bases has been investigated in detail. It is proved that this neighborhood is a cross-polytope of dimension 13 (polytope of hereditary information), in the coordinate planes of which there are complementary hydrogen bonds of nitrogenous bases. The structure of this polytope is defined, and its image is given. The total incident flows from the low-dimensional elements to the higher-dimensional elements and vice versa of the hereditary information polytope are calculated equal to each other. High values of these flows indicate a high intensity of information exchange in the polytope of hereditary information that ensures the transfer of this information.

With the growth of urbanization and industrialization, water bodies are getting polluted. Among various pollutants, phenol-based pollutants are common water pollutions which originate from... Show More

With the growth of urbanization and industrialization, water bodies are getting polluted. Among various pollutants, phenol-based pollutants are common water pollutions which originate from wastewater discharged from processing manufacturing industries like petrochemical refineries, ceramic plants, textile processing, leather processing, synthetic rubbers, etc. These pollutants are toxic and have long-term ill effects on both humans and aquatic animals. Adsorption is well proven technique which is widely used for removal of pollutions from aqueous environments. But this process, is hindered due to the cost of adsorbents especially for large scale continuous processes. In this regard, adsorbents derived from waste biomass can be a great asset to reduce the cost of wastewater treatment. To meet this objective, coconut shells are chosen as biomass which is abundantly available from south east Asia. This biomass is converted into activated carbon and hence used to remove phenol from wastewater. Batch adsorption experiments were performed with different initial concentration, carbon dosage, pH and contact time. At a lower concentration of 50 mg/L of initial feed (phenol) concentration resulted in around 90% phenol removal and henceforth optimum results in phenol removal obtained in only 64%. Experimental results are in good agreement with Langmuir adsorption isotherm model and have shown a better fitting to the experimental data. These studies confirm that the coconut shell-based activated carbon could be used to effectively adsorb phenol from aqueous solutions.

Soil dust emitted from large-scale construction sites in urban areas impacts air quality and creates a severe health threat to residents. Water spraying is commonly practiced to lower dust emission... Show More

Soil dust emitted from large-scale construction sites in urban areas impacts air quality and creates a severe health threat to residents. Water spraying is commonly practiced to lower dust emission in construction sites, but its long-term effectiveness is questionable. In this study the utility of starch, polyvinyl alcohol (PVA), and a blend of starch and PVA in various proportions was investigated for the suppression of soil dust emissions at construction sites in Seoul. The efficiency of each dust suppressant was tested with test soil samples in a laboratory-scale wind tunnel box under different concentrations of suppressants and soil textures. Starch and PVA showed superior ability to suppress soil dust emissions compared to moistening bare soil, resulting in PM10 lower than the daily limit values of 30 μg/m3. PVA showed higher soil dust suppression capability for all conditions over starch. Test soils sprayed with dust suppressants significantly improved aggregate stability compared to untreated soils.

CoTiO3-TiO2 composite nanofibrous photocatalysts were synthesized by means of the one-step electrospinning method. The samples were characterized by a range of different methods (XRD, SEM, EPMA... Show More

CoTiO3-TiO2 composite nanofibrous photocatalysts were synthesized by means of the one-step electrospinning method. The samples were characterized by a range of different methods (XRD, SEM, EPMA, FT-IR, UV-DRS, and TEM). Photocatalytic activity was performed for the degradation of rhodamine 6G under visible light. The results showed that CoTiO3-TiO2 composite photocatalysts were successfully synthesized. The average sizes of the diameters of the composite nanofibers were found to be 300 to 400 nm. The UV–Vis diffuse reflectance spectra of the CoTiO3-TiO2 composite showed an absorption wavelength, in the visible light region, having a band gap energy value of 2.21 eV. The CoTiO3-TiO2 composite showed higher photocatalytic efficiency than that of pristine TiO2; which can be attributed to the heterojunctional interaction between CoTiO3 and TiO2.

Human African trypanosomiasis (HAT) is a vector-borne sleeping sickness parasitic disease spread through the bite of infected tsetse flies (Glossina genus), which is highly populated in rural... Show More

Human African trypanosomiasis (HAT) is a vector-borne sleeping sickness parasitic disease spread through the bite of infected tsetse flies (Glossina genus), which is highly populated in rural Africa. The present study constructed quantitative structure-activity relationship (QSAR) models based on quantum chemical electronic descriptors to bring out the extent to which the electronic factor of the selected compounds affects the HAT activity. Theoretical prediction of toxicity (pIC50) of the series of heterocyclic scaffolds consisting 32 pyridyl benzamide derivatives towards HAT is investigated by considering all possible combinations of electrophilicity index (ω) and the square of electrophilicity index (ω2) as descriptors in the studied models along with other descriptors previously used by Masand et al. A multiple linear regression (MLR) analysis is conducted to develop the models. Further, in order to obtain the variable selection on the overall data set having diverse functional groups, the analysis using sum of ranking differences methodology with ties is carried out.

For more than 100 years in science, many researchers, when trying to solve Hilbert's 18th problem of constructing n-dimensional space, used the principles of the Delaunay geometric theory. In this... Show More

For more than 100 years in science, many researchers, when trying to solve Hilbert's 18th problem of constructing n-dimensional space, used the principles of the Delaunay geometric theory. In this paper, as a result of a careful analysis of the work in this direction, it is shown that the principles of the Delaunay theory are erroneous. They do not take into account the features of figures of higher dimensionality, do not agree with modern advances in the physics of the structure of matter, and lead to erroneous results. A new approach to solving the 18th Hilbert problem, based on modern knowledge in the field of the structure of matter and the geometric properties of figures of higher dimension, is proposed. The basis of the new approach to solving the 18th Hilbert problem is the theory developed by the author on polytopic prismahedrons.