دانلود کتاب Sustainable Chemistry Research. Volume 2: Computational and Industrial Aspects

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Sustainable Chemistry Research. Volume 2: Computational and Industrial Aspects
Copyright
Preface of the Book of Proceedings of the Virtual Conference on Chemistry and its Applications (VCCA-2022)
Contents
List of contributing authors
1. Computational study of propene selectivity and yield in the dehydrogenation of propane via process simulation approach
Abstract
1.1 Introduction
1.2 Materials and methods
1.2.1 Process modeling and simulations
1.2.1.1 Collections and addition of components
1.2.1.2 Thermodynamic model selections
1.2.1.3 Modeling the propane dehydrogenation process
1.2.2 Process optimization studies
1.2.3 Impact of feed purity on the dehydrogenation process
1.3 Results and discussions
1.3.1 Modeling the propane dehydrogenation process
1.3.2 Process optimization studies
1.3.3 Impact of feed purity on the dehydrogenation process
1.4 Conclusions
References
2. Computational chemistry in the undergraduate inorganic curriculum
2.1 Introduction
2.2 Computational chemistry module
2.2.1 Module Goals/Plan
2.2.2 Instructional Videos and Manual
2.2.2.1 Video 1: GaussView 5.0: introduction
2.2.2.2 Video 2: GaussView 5.0: calculations and IR spectra
2.2.2.3 Video 3: GaussView 5.0: calculations and NMR spectra
2.2.2.4 Video 4: molecular orbital
2.2.3 Assignments
2.2.3.1 Assignment 1
2.2.3.2 Assignment 2
2.3 Results and discussion
2.4 Conclusions
References
3. Computational design of the novel building blocks for the metal-organic frameworks based on the organic ligand protected Cu4 cluster
Abstract
3.1 Introduction
3.2 Computational details
3.3 Results and discussion
3.3.1 Energetics and structural features
3.3.2 Frontier molecular orbitals and NPA charge
3.3.3 Molecular electrostatic potential (MEP) plots
3.3.4 GRP analysis
3.4 Conclusions and perspectives
References
4. Computational investigation of Arbutus serratifolia Salisb molecules as new potential SARS-CoV-2 inhibitors
4.1 Introduction
4.2 Part 1: Materials and methods
4.2.1 Phytochemical study
4.2.1.1 Extraction of secondary metabolites of A. serratifolia Salisb
4.2.1.2 Separation and purification of bioactive molecules
4.2.1.2.1 (1S,5R,6R,8S,9S)-6,8-Dihydroxy-8-methyl-1,5,6,7,8,9-hexahydrocyclopenta [c] pyran-1-yl-β-D-glucopyranoside (Figure 4.1).
4.2.1.2.1.1 Separation
4.2.1.2.1.2 Detection
4.2.1.2.1.3 Spectroscopic data
4.2.1.2.2 (1S,5R,6S,8S,9S)-6,8-Dihydroxy-8-methyl-1,5,6,7,8,9-hexahydrocyclopenta [c] pyran-1-yl-β-D-glucopyranoside (Figure 4.2).
4.2.1.2.2.1 Separation
4.2.1.2.2.2 Detection
4.2.1.2.2.3 Spectroscopic data
4.2.1.2.3 Methyl((1R,5R,6S,8R,9R)-6,8-Dihydroxy-8-methyl-1-(β-D-glucopyranosyloxy)-1,5,6,7,8,9-hexahydrocyclopenta [c] pyran-4-yl) carboxylate (Figure 4.3).
4.2.1.2.3.1 Separation
4.2.1.2.3.2 Detection
4.2.1.2.3.3 Spectroscopic data
4.2.1.2.4 Methyl((1S,5S,8S,9S)-1-(β-D-glucopyranosyloxy)-8-hydroxy-8-(hydroxymethyl)-1,5,8,9-tetrahydrocyclopenta [c] pyran-4-yl) carboxylate (Figure 4.4)
4.2.1.2.4.1 Separation
4.2.1.2.4.2 Detection
4.2.1.2.4.3 Spectroscopic data
4.2.1.2.5 Methyl((1S,5S,8S,9S)-1-(β-D-glucopyranosyloxy)-8-hydroxy-8-(hydroxymethyl)-1,5,6,7,8,9-hexahydrocyclopenta [c] pyran-4-yl) carboxylate (Figure 4.5)
4.2.1.2.6 Pr(6):(1S,5S,6S,8S,9R)-8-Methyl-11-oxo-1,5,6,7,8,9-hexahydro-4H-2,12-dioxacy-clopenta [cd] inden-1-yl-β-D-glucopyranoside (Figure 4.6)
4.2.1.2.7 Pr(7):[(6S,9S,1S,5S)-1-(β-D-Glucopyranosyloxy)−13-oxo-1,5,6,9-tetrahydro-1H-2,14-dioxacyclopenta [cd] inden-8-yl] methyl acetate (Figure 4.7)
4.2.1.2.8 Pr(8):Methyl((1S,5S,9S)-1-(β-D-glucopyranosyloxy)-8-(hydroxymethyl)-1,5,6,9-tetrahydrocyclopenta [c] pyran-4-yl) carboxylate (Figure 4.8)
4.2.1.2.9 Pr(9): (1R,5S,6R,7R,8S,9R)-6-Hydroxy-1-(β-D-glucopyranosyloxy)-1,5,6,7,8,9-hexahydrooxireno [2’’,3’’:4”’,5”’] cyclopenta [c] pyran (Figure 4.9)
4.2.1.2.10 Pr(10):((1S,5S,8R,9S)-1-(β-D-Glucopyranosyloxy)-8-hydroxy-8-(hydroxymethyl)-1,5,8,9-tetrahydrocyclopenta [c] pyran-4-yl) carboxylic acid (Figure 4.10)
4.2.1.2.11 Pr(11):((1S,5S,6R,8R,9S)-6,8-Dihydroxy-8-(hydroxymethyl)-1-(β,D-glucopyranosyloxy)-1,5,6,7,8,9-hexahydrocyclopenta [c] pyran-4-yl) carboxylic acid
4.2.1.2.12 Pr(12):(1R,5R,6S,7R,8S,9S)-5,6-Dihydroxy-1-(β-D-glucopyranosyloxy)-1,5,6,7,8,9-hexahydrooxireno [2’’,3’’:4”’,5”’] cyclopenta [c] pyran
4.2.2 In-silico assessment
4.2.3 Ligand optimization
4.2.3.1 Drug likeness and ADMET calculations
4.2.3.2 Preparation of receptor and its binding site
4.2.3.3 Molecular docking
4.2.3.3.1 Protein preparation
4.2.3.3.2 Determination of active site and grid box
4.2.3.3.3 Ligand-receptor interactions
4.3 Results and discussions
4.3.1 Drug likeness and ADMET calculations
4.3.2 Docking study
4.4 Conclusions
References
5. Formulation of a herbal topical cream against Tinea capitis using flavonoids glycosides from Dicerocaryum senecioides and Diospyros mespiliformis
5.1 Introduction
5.2 Materials and methodology
5.2.1 47 Chemicals and reagents
5.2.2 Plant material
5.2.2.1 Preparation of plant extract
5.2.3 Preparation of cream formulations
5.2.4 Preliminary stability tests
5.2.4.1 Centrifugation test
5.2.4.2 [12] Thermal stress
5.2.4.3 Freeze and thaw cycles
5.2.5 Accelerated stability test
5.2.6 Long term stability tests
5.2.6.1 Spread ability
5.2.6.2 [16] Measurement of pH
5.2.6.3 In vitro occlusivity test
5.2.6.4 Phase separation
5.2.6.5 Particle size and phase inversion
5.2.6.6 Creaming index:
5.2.7 In vitro antifungal assay
5.2.7.1 Determination of MIC
5.2.8 Microbiological assessment
5.2.9 Clinical trials
5.2.10 Data analysis
5.3 Results
5.3.1 Stability tests results
5.3.2 In vitro antifungal assay
5.3.3 Microbial assessment
5.3.4 Clinical trials results
5.4 Discussion
5.5 Conclusion
References
6. Immediate effects of atrazine application on soil organic carbon and selected macronutrients and amelioration by sawdust biochar pretreatment
6.1 Introduction
6.2 Materials and methods
6.2.1 Description of the experimental soil
6.2.2 Biochar preparation
6.2.3 Treatments, design, and experimental set up
6.2.4 Data collection
6.2.5 Data analysis
6.3 Results
6.3.1 The pH and nutrient characteristics of the biochar produced and tested
6.3.2 Immediate effects of atrazine and biochar pretreatment on soil organic carbon
6.3.3 Immediate effects of atrazine and biochar pretreatment on soil pH
6.3.4 Immediate effects of atrazine and biochar pretreatment on soil available P
6.3.5 Immediate effects of atrazine and biochar pretreatment on exchangeable bases in the soil
6.3.6 Immediate effects of atrazine and biochar pretreatment on dry biomass weight of maize srrdlings
6.3.7 Regression analysis indicating contributions of selected biochar nutrient properties to organic carbon and macronutrient contents in the atrazine-treated soil
6.4 Discussion
6.5 Conclusions
References
7. Process configuration of combined ozonolysis and anaerobic digestion for wastewater treatment
Abstract
Abbreviations
7.1 Introduction
7.2 Methodology
7.2.1 Materials
7.2.2 Distillery wastewater and waste activated sludge
7.2.3 Ozonolysis pre-treatment process for WAS and DWW
7.2.4 Anaerobic digestion of WAS and DWW
7.2.5 Ozonolysis post-treatment of anaerobically digested DWW
7.2.6 Physical and chemical analysis
7.3 Results and discussion
7.3.1 Characteristics of WAS and DWW before and after ozonolysis pre-treatment
7.3.2 Effect of ozone pre-treatment on anaerobic digestion of WAS
7.3.3 Effect of ozone pre-treatment on anaerobic digestion of DWW
7.3.4 Ozonolysis of anaerobically digested DWW (post-treatment)
7.3.4.1 Characteristics of the anaerobically digested DWW
7.3.4.2 Optimisation of the ozone transfer during post-treatment
7.3.4.3 Changes in COD, BOD5, and solids concentration
7.4 Conclusions
References
8. Concentration levels and risk assessment of organochlorine and organophosphate pesticide residue in selected cereals and legumes sold in Anambra State, south-eastern Nigeria
Abstract
8.1 Introduction
8.2 Materials and methods
8.2.1 Sample collection and preparation
8.2.2 Chemicals
8.2.3 Extraction of pesticide residues from samples
8.2.4 Clean-up
8.2.5 Analysis of organochlorine and organophosphate pesticides
8.2.6 Quality control
8.2.7 Statistical analysis
8.2.8 Pesticide toxicity Index
8.2.9 Health and exposure risk assessment
8.2.9.1 Non-carcinogenic assessment
8.2.9.2 Carcinogenic assessment
8.3 Results and discussion
8.3.1 Mean Concentration of organochlorine and organophosphate pesticides residues
8.3.2 Pesticide toxicity index
8.3.3 Health risk assessment
8.4 Conclusions
References
9. Adsorption of trichloroacetic acid from drinking water using polyethylene terephthalate waste carbon and periwinkle shells–based chitosan
Abstract
9.1 Introduction
9.2 Material and methods
9.2.1 Collection of materials
9.2.2 Preparation of caustic alkali from cocoa husk ash
9.2.2.1 Preparation of cocoa husk ash
9.2.2.2 Calculation of ash yield from cocoa husk
9.2.3 Chemical activation of the carbon
9.2.3.1 Activation of PET with caustic alkali
9.2.3.2 Carbonization of the activated PET
9.2.3.3 Determination of the pH of the activated (PET) carbon
9.2.3.4 Determination of ash content of activated (PET) carbon
9.2.4 Preparation of chitosan from Periwinkle shell
9.2.4.1 Deproteinization of periwinkle shell
9.2.4.2 Demineralization of deproteinized periwinkle shell
9.2.4.3 Decolorization of demineralized–deproteinized periwinkle shell
9.2.4.4 Deacetylation of chitin
9.2.4.5 Preparation of chitosan gel
9.2.5 Determination of chitosan yield
9.2.6 Determination of moisture content of chitosan
9.2.7 Determination of ash content of chitosan
9.2.8 Modification of PET activated carbon
9.2.9 Characterization of activated PET and chitosan modified activated PET carbon
9.2.9.1 Preparation of samples for SEM/EDX analysis
9.2.9.2 Preparation of samples for FT-IR analysis
9.2.10 Trichloroacetic acid analysis
9.2.11 Batch adsorption experiment
9.2.12 Water sampling for TCA analysis
9.2.13 Recovery experiment for photometry determination of TCA standard
9.2.14 Reusability potential of the adsorbent
9.3 Results and discussion
9.3.1 Cocoa husk ash
9.3.2 Caustic alkali from cocoa husk ash
9.3.3 Physicochemical properties of polyethylene terephthalate activated carbon (PETEC)
9.3.4 Physico-chemical properties of chitosan from periwinkle shell
9.3.5 Characterization of PET activated carbon and chitosan modified activated carbon with SEM-EDX before adsorption
9.3.6 Functional groups of polyethylene terephthalate activated carbon (PETEC) and plyethylene terephthalate modified activated carbon (PETMAC)
9.3.7 Characterization of water samples
9.3.8 Recovery experiment for TCA photometric determination
9.3.9 Parametric studies on the TCA removal from aqueous solution
9.3.10 Adsorption of TCA from raw water and conventionally treated water
9.3.11 Characterization of PETAC and PETMAC with SEM-EDX after adsorption
9.3.12 Adsorption equilibrium isotherm
9.3.13 Reusability potential of the adsorbent
9.4 Conclusions
References
10. Comparative study of the photocatalytic degradation of tetracycline under visible light irradiation using Bi24O31Br11-anchored carbonaceous and silicates catalyst support
Abstract
10.1 Introduction
10.2 Materials and methods
10.2.1 Preparation of activated carbon from zinc chloride, and phosphoric acid (ACZ, and ACH) from carbonized material (CM)
10.2.2 Preparation of MCM-41 and SBA-15
10.2.3 Preparation of BOB photocatalysts
10.2.4 Materials characterization
10.3 Result and discussion
10.3.1 Structural, morphological, and optical characteristics
10.3.2 Charge transfer properties
10.3.3 Photocatalytic activity
10.4 Conclusions
References
11. Synergistic effect in bimetallic gold catalysts: recent trends and prospects
11.1 Introduction
11.2 Synthesis of Au bimetallic catalysts
11.2.1 Controlling the particle size and composition
11.2.2 Controlling the morphology of the catalyst
11.2.3 The role of the support material
11.3 Catalysts characterization
11.4 Applications
11.4.1 Oxidation of hydrocarbons
11.4.2 Fuel cell processes
11.4.3 Oxidation of biomass derived products
11.4.4 Photocatalytic oxidation
11.5 Conclusion and outlook
References
12. Simultaneous removal of methylene blue, copper Cu(II), and cadmium Cd(II) from synthetic wastewater using fennel-based adsorbents
Abstract
12.1 Introduction
12.2 Resources and procedures
12.2.1 Resources
12.2.2 Method used to produce the adsorbents
12.2.2.1 Virgin fennel seed (PFS)
12.2.2.2 Acid treated adsorbent (H3FS)
12.2.2.3 Base treated adsorbent (CaFS) preparation
12.2.3 Methods of adsorption preparation
12.2.4 Point zero charge process
12.2.5 Reusability procedure
12.2.6 Adsorption data management
12.3 Characterization of the adsorbents
12.4 Results and discussion
12.4.1 Ultraviolet–Visible spectroscopy results
12.4.2 X-ray crystallography results
12.4.3 Scanning electron microscope and energy dispersive X-ray analysis results
12.4.4 Fourier transform infrared spectroscopy results
12.4.5 Point zero charge (pH(pzc))
12.4.6 Effect of concentration
12.4.7 Isotherm studies
12.4.8 Effect of time
12.4.9 Kinetic model studies
12.4.10 Effect of temperature
12.4.11 Thermodynamics studies
12.4.12 Effect of pH
12.4.13 Proposed mechanism reaction
12.4.14 Reusability studies
12.4.15 Comparison studies of the qemax of the current adsorbents with previous studies
12.5 Post adsorption results
12.5.1 FTIR results after adsorption
12.6 Conclusions
References
13. The investigation of the physical properties of an electrical porcelain insulator manufactured fromlocally sourcedmaterials
13.1 Introduction
13.2 Materials
13.2.1 Characterization
13.2.2 Method
13.2.3 Water absorption
13.2.4 Linear shrinkage
13.2.5 Apparent porosity
13.2.6 Bulk density
13.3 Result and discussion
13.3.1 X-ray fluorescence and X-ray diffraction analysis of the clay
13.3.2 Apparent porosity
13.3.3 Water absorption
13.3.4 Linear shrinkage
13.3.5 Bulk density
13.4 Conclusion
References
14. A new sphingoid derivative from Acacia hockii De Wild (Fabaceae) with antimicrobial and insecticidal properties
14.1 Introduction
14.2 Material and methods
14.2.1 General experimental procedure
14.2.2 Plant material
14.2.3 Extraction and isolation
14.2.4 Evaluation of the antimicrobial activity
14.2.5 Insecticidal test of the hexane, acetone, methanol extracts and compound 1
14.3 Results and discussion
14.3.1 Identification of compound 1
14.3.2 Result of the insecticide test on C. maculatus
14.3.3 Results of the antimicrobial test
14.4 Conclusion
References
15. Protection of wood against bio-attack and research of new effective and environmental friendly fungicides
Abstract
15.1 Introduction
15.2 Materials and methods
15.3 Preparation of soluble soap
15.4 Production of metallic soap [copper (II) soap]
15.5 Synthesis of urea complexes from metallic soap
15.6 Synthesis of thiourea complexes from metallic soap
15.7 Physicochemical parameters of the synthesized compounds
15.7.1 Melting point
15.7.2 Moisture content
15.7.3 Determination of ash content
15.7.4 Determination of sulphated ash contents
15.7.5 Solubility test
15.7.6 Colour
15.7.7 Absorption spectral analysis
15.7.8 Infrared spectroscopy analysis
15.7.9 Scanning electron microscope coupled with energy dispersive X-ray spectroscopy (SEM/EDS)
15.8 Antifungal assay
15.9 Results and discussions
15.9.1 Physical properties of synthesized compounds
15.10 UV–visible spectra of synthesized compounds
15.11 Infra-red spectra of syntthesized compounds
15.11.1 Energy-dispersive X-ray analysis (EDX) with Scanning electron microscope (SEM)
15.12 Anti fungi assay
15.13 Conclusions
References
16. Exploring the solvation of water molecules around radioactive elements in nuclear waste water treatment
Abstract
16.1 Introduction
16.2 Computational details
16.3 Results and discussion
16.3.1 Coordination environment
16.3.2 Interactions between water molecules and metals/metal oxides
16.3.3 Strength of interactions among water molecules and metal/metal oxides
16.4 Conclusions
References
17. Changing our outlook towards vulnerable women for societal resilience
17.1 Introduction
17.2 Methods
17.2.1 Study design overview
17.2.2 Inclusion and exclusion criteria
17.2.3 Consent and confidentiality
17.2.4 Topic guide for interview
17.2.5 Data analysis
17.3 Results
17.3.1 Theme 1: drug injection scenario
17.3.2 Theme 2: sex work interplay
17.3.3 Theme 3: sexual behaviour screenplay
17.3.4 Additional data
17.4 Discussion
17.4.1 Background and setting
17.4.2 Injection practices of WIDUs
17.4.3 Sexual behaviours of WIDUs
17.4.4 Participants’ insight
17.4.5 Strengths and limitations
17.4.6 Recommendations
17.5 Conclusions
References
Index