Research Articles [MEWES]: Recent submissions
Now showing items 461-480 of 543
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Molecular and Ionic Clusters of Rubidium Fluoride: Theoretical Study of Structure and Vibrational Spectra
(Science Publishing Group, 2015-10-19)In this study, the geometrical structure and vibrational spectra of the trimer molecule Rb3F3 and ionic clusters Rb2F + , RbF2 – , Rb3F2 + , and Rb2F3 – were studied by density functional theory (DFT) with hybrid ... -
Molecular and ionic clusters existing in vapor over cesium chloride: Structure and thermodynamic properties
(Elsevier B.V., 2015-02-16)The properties of neutral molecular Cs2Cl2, Cs3Cl3 and Cs4Cl4 and the positively charged ionic clusters Cs4Cl3+ and Cs5Cl4+ existing in vapor over cesium chloride have been studied. The DFT method with B3LYP5 and B3P86 ... -
Theoretical Study of Structure and Vibrational Spectra of Molecular and Ionic Clusters Existing in Vapour over Rubidium Chloride
(Science Publishing Group, 2015-12-22)The geometrical structure and the vibrational spectra of dimer Rb2Cl2, trimer Rb3Cl3, tetramer Rb4Cl4 molecules and heptaatomic Rb4Cl3+, Rb3Cl4– ions were studied. The cluster molecules and ions had been detected in ... -
Geometrical Structure, Vibrational Spectra and Thermodynamic Properties of Chitosan Constituents by DFT Method
(Science Publishing Group, 2014-08-10)The interaction between glucosamine molecules has been studied theoretically. The geometrical structures of monomer (A), dimer (AA) and trimer (AAA) molecules of glucosamine were optimized and vibrational spectra were ... -
Natural dyes for solar cell application: uv-visible spectra and outdoor photovoltaic performance
(Research Journal in Engineering and Applied Sciences, 2014-09)Successful conversion of visible light into electrical output was achieved by using four locally available natural dyes as wide band gap semiconductor sensitizers in Dye-sensitized solar cells. Natural dyes extracted from ... -
Theoretical Study of the Interaction between Chitosan Constituents (Glucosamine and Acetylglucosamine Dimers) and Na+ Ions
(Open Access Library Journal, 2015-10-30)The interaction of dimers of glucosamine and acetylglucosamine molecules with sodium ion has been studied using the DFT/B3LYP approach. The optimization of geometrical parameters and vibrational spectra calculations were ... -
Ionic species in vapour over barium diiodide: Quantum chemical study of structure and thermodynamic properties
(Elsevier B.V., 2017-10-01)The cluster ions Ba2I3+, Ba3I5+ and Ba4I7+ were detected earlier in saturated vapour over barium diiodide using high temperature mass spectrometric technique. In this work the structure and thermodynamic properties of the ... -
Structure and properties of molecular and ionic clusters in vapour over caesium fluoride
(Taylor & Francis Online, 2015-02-11)The properties of neutral molecules Cs2F2, Cs3F3, and Cs4F4, and positive and negative cluster ions Cs2F+, CsF2−, Cs3F2+, Cs2F3−, Cs4F3+, and Cs5F4+ were studied by several of quantum chemical methods implementing density ... -
Oldoinyo Lengai Volcanic Ash for Removal of Hydrogen Sulfide and Ammonia from Biogas
(Scientific Research an Academic Publisher, 2018-04-13)Oldoinyo Lengai mountain located in Northern Tanzania is the only active natrocarbonatite volcano with unusually alkali-rich natrocarbonatites which are not found elsewhere in the world. Volcanic ash formed earlier during ... -
Manihot glaziovii-Bonded and Bioethanol-Infused Charcoal Dust Briquettes: A New Route of Addressing Sustainability, Ignition, and Food Security Issues in Briquette Production
(Springer Nature Switzerland AG, 2019-11-22)Most of the citizens in developing countries use charcoal for domestic cooking and small-scale enterprises because of its high calorific value, less smoke, and easy to transport. However, a lot of charcoal dust is generated ... -
Study of interaction of chitosan with Fluoride
(Biointerface Research in Applied Chemistry, 2018-06-15)Interaction of chitosan with fluoride (F- ) has been studied using experimental and computational methods. Chitosan was extracted from prawns shells and modified by cross-linking with glutaraldehyde and protonation using ... -
Ionic liquids based on 1-ethyl-3-methylimidazolium cation and anions of tetrafluoroborate and bis(trifluoromethylsulfonyl)imide: Structural and thermodynamic properties by DFT study
(Elsevier B.V., 2020-02-01)The theoretical study of neutral ion pairs of 1-ethyl-3-methylimidazolium tetrafluoroborate ([EMIM][BF4]) and 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([EMIM][NTf2]) has been performed. The formation ... -
Semi-Transparent Building Integrated Photovoltaic Solar Glazing: Investigations of Electrical and Optical Performances for Window Applications in Tropical Region
(Hindawi, 2019-12-17)Integrating solar PV technology with semi-transparent windows permits multifunctional operation as electricity generation and allowing natural light to enter the building, hence overall energy efficiency improvement. The ... -
Removal of Hydrogen Sulfide from Biogas Using a Red Rock
(Hindawi, 2020-01-27)The potential of red rock (RR) materials for the removal of H2S from biogas was studied. The rock samples were collected, sieved, and organized in various particle size ranges such as 0.32-250 μm, 250-500 μm, 500-750 μm, ... -
Performance of Sweet Potato’s Leaf-Derived Activated Carbon for Hydrogen Sulphide Removal from Biogas
(Hindawi, 2020-03-01)In this study, sweet potato leaf activated carbon (SpLAC) was prepared by the chemical activation method using KOH and applied as an adsorbent for H2S removal from biogas. The study focused on the understanding of the ... -
Effect of Industrial Dust Deposition on Photovoltaic Module Performance: Experimental Measurements in the Tropical Region
(Hindawi, 2019-12-20)Dust particle accumulation affects outdoor photovoltaic module transmittance of solar cell glazing and thus leads to significant degradation of conversion efficiency owing to lower irradiance reaching the surface. In this ... -
Release Kinetic Models of Vanillin and Physicomechanical Properties of Thermoplastic Starch and Chitosan Nanocomposite Films: Effects of Mixing Order
(Springer Nature Switzerland AG., 2020-02-20)The effects of mixing sequence of starch–chitosan nanocomposite films on antimicrobial properties of vanillin, the release kinetics of vanillin, and physicomechanical changes of films have been reported. Four types of films ... -
Effect of Antioxidants Extracted from Clove Wastes and Babul Tree Barks on the Oxidation Stability of Biodiesel made from Water Hyacinth of Lake Victoria Origin
(Springer Nature Switzerland AG, 2019-11-04)Biodiesel from water hyacinth has shown to have poor oxidative stability due to the presence of significant amounts of unsaturated fatty acids. Most studies have been using synthetic antioxidants to improve oxidation ... -
Tuning optoelectronic properties of triphenylamine based dyes through variation of pi-conjugated units and anchoring groups: A DFT/TD-DFT investigation.
(Elsevier Inc., 2020-01-01)Dye-sensitized solar cells (DSSCs) have attracted widespread attention due to their unique features. In the present work, molecular engineered triphenylamine based dyes featuring donor-bridge-acceptor architecture have ... -
Lawsone isomers, lawsone ether and bilawsone for dye-sensitized solar cells applications: DFT and UV-Vis studies.
(Elsevier Inc., 2020-01-01)Structural and optoelectronic properties of lawsone (L), lawsone ether (LE) and bilawsone (BL) were studied theoretically using the DFT and time-dependent DFT methods with hybrid functional B3LYP5 and 6-311G (2d,p) basis ...
