| 1. |
- Denisova V, Aleksandra, et al.
(författare)
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A Computational Investigation of the Substituent Effects on Geometric, Electronic, and Optical Properties of Siloles and 1,4-Disilacyclohexa-2,5-dienes
- 2017
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Ingår i: Molecules. - : MDPI AG. - 1431-5157 .- 1420-3049. ; 22:3
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Tidskriftsartikel (refereegranskat)abstract
- Thirty two differently substituted siloles 1a–1p and 1,4-disilacyclohexa-2,5-dienes 2a–2p were investigated by quantum chemical calculations using the PBE0 hybrid density functional theory (DFT) method. The substituents included σ-electron donating and withdrawing, as well as π-electron donating and withdrawing groups, and their effects when placed at the Si atom(s) or at the C atoms were examined. Focus was placed on geometries, frontier orbital energies and the energies of the first allowed electronic excitations. We analyzed the variation in energies between the orbitals which correspond to HOMO and LUMO for the two parent species, here represented as ΔεHL, motivated by the fact that the first allowed transitions involve excitation between these orbitals. Even though ΔεHL and the excitation energies are lower for siloles than for 1,4-disilacyclohexa-2,5-dienes the latter display significantly larger variations with substitution. The ΔεHL of the siloles vary within 4.57–5.35 eV (ΔΔεHL = 0.78 eV) while for the 1,4-disilacyclohexa-2,5-dienes the range is 5.49–7.15 eV (ΔΔεHL = 1.66 eV). The excitation energy of the first allowed transitions display a moderate variation for siloles (3.60–4.41 eV) whereas the variation for 1,4-disilacyclohexa-2,5-dienes is nearly doubled (4.69–6.21 eV). Cyclobutadisiloles combine the characteristics of siloles and 1,4-disilacyclohexa-2,5-diene by having even lower excitation energies than siloles yet also extensive variation in excitation energies to substitution of 1,4-disilacyclohexa-2,5-dienes (3.47–4.77 eV, variation of 1.30 eV).
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| 2. |
- Ghalambaz, Mohammad, et al.
(författare)
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Phase-Transition Thermal Charging of a Channel-Shape Thermal Energy Storage Unit : Taguchi Optimization Approach and Copper Foam Inserts
- 2021
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Ingår i: Molecules. - : MDPI AG. - 1431-5157 .- 1420-3049. ; 26
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Tidskriftsartikel (refereegranskat)abstract
- Thermal energy storage is a technique that has the potential to contribute to future energy grids to reduce fluctuations in supply from renewable energy sources. The principle of energy storage is to drive an endothermic phase change when excess energy is available and to allow the phase change to reverse and release heat when energy demand exceeds supply. Unwanted charge leakage and low heat transfer rates can limit the effectiveness of the units, but both of these problems can be mitigated by incorporating a metal foam into the design of the storage unit. This study demonstrates the benefits of adding copper foam into a thermal energy storage unit based on capric acid enhanced by copper nanoparticles. The volume fraction of nanoparticles and the location and porosity of the foam were optimized using the Taguchi approach to minimize the charge leakage expected from simulations. Placing the foam layer at the bottom of the unit with the maximum possible height and minimum porosity led to the lowest charge time. The optimum concentration of nanoparticles was found to be 4 vol.%, while the maximu possible concentration was 6 vol.%. The use of an optimized design of the enclosure and the optimum fraction of nanoparticles led to a predicted charging time for the unit that was approximately 58% shorter than that of the worst design. A sensitivity analysis shows that the height of the foam layer and its porosity are the dominant variables, and the location of the porous layer and volume fraction of nanoparticles are of secondary importance. Therefore, a well-designed location and size of a metal foam layer could be used to improve the charging speed of thermal energy storage units significantly. In such designs, the porosity and the placement-location of the foam should be considered more strongly than other factors.
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| 3. |
- Isroi, Isroi, 1974, et al.
(författare)
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Structural Changes of Oil Palm Empty Fruit Bunch (OPEFB) after Fungal and Phosphoric Acid Pretreatment
- 2012
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Ingår i: Molecules. - : MDPI AG. - 1420-3049 .- 1420-3049 .- 1431-5157. ; 17:12, s. 14995-15012
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Tidskriftsartikel (refereegranskat)abstract
- Oil palm empty fruit bunch (OPEFB) was pretreated using white-rot fungus Pleurotus floridanus, phosphoric acid or their combination, and the results were evaluated based on the biomass components, and its structural and morphological changes. The carbohydrate losses after fungal, phosphoric acid, and fungal followed by phosphoric acid pretreatments were 7.89%, 35.65%, and 33.77%, respectively. The pretreatments changed the hydrogen bonds of cellulose and linkages between lignin and carbohydrate, which is associated with crystallinity of cellulose of OPEFB. Lateral Order Index (LOI) of OPEFB with no pretreatment, with fungal, phosphoric acid, and fungal followed by phosphoric acid pretreatments were 2.77, 1.42, 0.67, and 0.60, respectively. Phosphoric acid pretreatment showed morphological changes of OPEFB, indicated by the damage of fibre structure into smaller particle size. The fungal-, phosphoric acid-, and fungal followed by phosphoric acid pretreatments have improved the digestibility of OPEFB's cellulose by 4, 6.3, and 7.4 folds, respectively.
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| 4. |
- Kostag, Marc, et al.
(författare)
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Recent Advances in Solvents for the Dissolution, Shaping and Derivatization of Cellulose : Quaternary Ammonium Electrolytes and their Solutions in Water and Molecular Solvents.
- 2018
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Ingår i: Molecules. - : MDPI AG. - 1431-5157 .- 1420-3049. ; 23:3
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Tidskriftsartikel (refereegranskat)abstract
- There is a sustained interest in developing solvents for physically dissolving cellulose, i.e., without covalent bond formation. The use of ionic liquids, ILs, has generated much interest because of their structural versatility that results in efficiency as cellulose solvents. Despite some limitations, imidazole-based ILs have received most of the scientific community's attention. The objective of the present review is to show the advantages of using quaternary ammonium electrolytes, QAEs, including salts of super bases, as solvents for cellulose dissolution, shaping, and derivatization, and as a result, increase the interest in further investigation of these important solvents. QAEs share with ILs structural versatility; many are liquids at room temperature or are soluble in water and molecular solvents (MSs), in particular dimethyl sulfoxide. In this review we first give a historical background on the use of QAEs in cellulose chemistry, and then discuss the common, relatively simple strategies for their synthesis. We discuss the mechanism of cellulose dissolution by QAEs, neat or as solutions in MSs and water, with emphasis on the relevance to cellulose dissolution efficiency of the charge and structure of the cation and. We then discuss the use of cellulose solutions in these solvents for its derivatization under homogeneous and heterogeneous conditions. The products of interest are cellulose esters and ethers; our emphasis is on the role of solvent and possible side reactions. The final part is concerned with the use of cellulose dopes in these solvents for its shaping as fibers, a field with potential commercial application.
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| 5. |
- Stenström, Patrik, et al.
(författare)
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UV-Cured Antibacterial Hydrogels Based on PEG and Monodisperse Heterofunctional Bis-MPA Dendrimers
- 2021
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Ingår i: Molecules. - : MDPI AG. - 1431-5157 .- 1420-3049. ; 26:8, s. 2364-
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Tidskriftsartikel (refereegranskat)abstract
- Bacterial infections are one of the major threats to human health due to the raising crisis of antibiotic resistance. Herein, second generation antibacterial heterofunctional dendrimers based on 2,2-bis(methylol)propionic acid were synthesized. The dendrimers possessed six alkenes and 12 ammonium end-groups per molecule and were used to fabricate antibacterial hydrogels together with dithiol-functional polyethylene glycol (mol wt of 2, 6 and 10 kDa) as crosslinkers via thiol-ene chemistry. The network formation can be completed within 10 s upon UV-irradiation as determined by the stabilization of the storage modulus in a rheometer. The hydrogels swelled in aqueous media and could be functionalized with the N-hydroxysuccinimide ester of the dye disperse red 13, which allowed for visually studying the degradation of the hydrogels through the hydrolysis of the ester bonds of the dendritic component. The maximum swelling ratio of the gels was recorded within 4–8 h and the swelling ratios increased with higher molecular weight of the polyethylene glycol crosslinker. The gel formed with 10 kDa polyethylene glycol crosslinker showed the highest swelling ratio of 40 and good mechanical properties, with a storage modulus of 8 kPa. In addition, the hydrogels exhibited good biocompatibility towards both human fibroblasts and mouse monocytes, while showing strong antibacterial activity against both gram-positive and gram-negative bacteria.
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| 6. |
- Rezvani Ghomi, Erfan, et al.
(författare)
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The Flame Retardancy of Polyethylene Composites : From Fundamental Concepts to Nanocomposites
- 2020
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Ingår i: Molecules. - : MDPI. - 1431-5157 .- 1420-3049. ; 25:21
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Forskningsöversikt (refereegranskat)abstract
- Polyethylene (PE) is one the most used plastics worldwide for a wide range of applications due to its good mechanical and chemical resistance, low density, cost efficiency, ease of processability, non-reactivity, low toxicity, good electric insulation, and good functionality. However, its high flammability and rapid flame spread pose dangers for certain applications. Therefore, different flame-retardant (FR) additives are incorporated into PE to increase its flame retardancy. In this review article, research papers from the past 10 years on the flame retardancy of PE systems are comprehensively reviewed and classified based on the additive sources. The FR additives are classified in well-known FR families, including phosphorous, melamine, nitrogen, inorganic hydroxides, boron, and silicon. The mechanism of fire retardance in each family is pinpointed. In addition to the efficiency of each FR in increasing the flame retardancy, its impact on the mechanical properties of the PE system is also discussed. Most of the FRs can decrease the heat release rate (HRR) of the PE products and simultaneously maintains the mechanical properties in appropriate ratios. Based on the literature, inorganic hydroxide seems to be used more in PE systems compared to other families. Finally, the role of nanotechnology for more efficient FR-PE systems is discussed and recommendations are given on implementing strategies that could help incorporate flame retardancy in the circular economy model.
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| 7. |
- Abdissa, Negera, et al.
(författare)
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Cytotoxic Quinones from the roots of Aloe dawei
- 2014
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Ingår i: Molecules. - : MDPI AG. - 1420-3049 .- 1431-5157. ; 19:3, s. 3264-3273
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Tidskriftsartikel (refereegranskat)abstract
- Seven naphthoquinones and nine anthraquinones were isolated from the roots of Aloe dawei by chromatographic separation. The purified metabolites were identified by NMR and MS analyses. Out of the sixteen quinones, 6-hydroxy-3,5-dimethoxy-2-methyl-1,4-naphthoquinone is a new compound. Two of the isolates, 5,8-dihydroxy-3-methoxy-2-methylnaphthalene-1,4-dione and 1-hydroxy-8-methoxy-3-methylanthraquinone showed high cytotoxic activity (IC50 1.15 and 4.85 µM) on MCF-7 breast cancer cells, whereas the others showed moderate to low cytotoxic activity against MDA-MB-231 (ER Negative) and MCF-7 (ER Positive) cancer cells.
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| 8. |
- Acevedo Gomez, Yasna, et al.
(författare)
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Performance Recovery after Contamination with Nitrogen Dioxide in a PEM Fuel Cell
- 2020
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Ingår i: Molecules. - : MDPI. - 1431-5157 .- 1420-3049. ; 25:5
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Tidskriftsartikel (refereegranskat)abstract
- While the market for fuel cell vehicles is increasing, these vehicles will still coexist with combustion engine vehicles on the roads and will be exposed to an environment with significant amounts of contaminants that will decrease the durability of the fuel cell. To investigate different recovery methods, in this study, a PEM fuel cell was contaminated with 100 ppm of NO2 at the cathode side. The possibility to recover the cell performance was studied by using different airflow rates, different current densities, and by subjecting the cell to successive polarization curves. The results show that the successive polarization curves are the best choice for recovery; it took 35 min to reach full recovery of cell performance, compared to 4.5 h of recovery with pure air at 0.5 A cm(-2) and 110 mL min(-1). However, the performance recovery at a current density of 0.2 A cm(-2) and air flow 275 mL min(-1) was done in 66 min, which is also a possible alternative. Additionally, two operation techniques were suggested and compared during 7 h of operation: air recovery and air depletion. The air recovery technique was shown to be a better choice than the air depletion technique.
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| 9. |
- Ahmad, Fawad, et al.
(författare)
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Synthesis of New Naphthyl Aceto Hydrazone-Based Metal Complexes : Micellar Interactions, DNA Binding, Antimicrobial, and Cancer Inhibition Studies
- 2021
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Ingår i: Molecules. - : MDPI AG. - 1431-5157 .- 1420-3049. ; 26:4
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Tidskriftsartikel (refereegranskat)abstract
- In the present study, naphthyl acetohydrazide (HL) ligand was prepared and used for the synthesis of new six amorphous transition metal (Co(II), Ni(II), Cu(II), Zn(II), Pb(II), Cd(II)) complexes. All the compounds were characterized by elemental analysis, UV-vis, FT-IR, 1H- and 13C-NMR, and Matrix-Assisted Laser Desorption Ionization (MALDI). The solubilization study was carried out by estimating the interaction between the metal complexes with surfactants viz. sodium stearate (SS) and Cetyltrimethylammonium bromide (CTAB). UV-Visible spectroscopy was employed to determine partitioning and binding parameters, whereas electrical conductivity measurements were employed to estimate critical micellar concentration (CMC), the extent of dissociation, and free energy of micellization. The CT-DNA interaction of synthesized compounds with DNA represents the major groove binding. The synthesized ligand and metal complexes were also tested against bacterial and fungal strains and it has been observed that Cu(II) complex is active against all the strains except Candida albicans, while Cd(II) complex is active against all bacterial and fungal strains except Pseudomonas. Among all compounds, only the Pd(II) complex shows reasonable activity against cervical cancer HeLa cell lines, representing 97% inhibition.
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| 10. |
- Al-Hashimi, Osamah, et al.
(författare)
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A Comprehensive Review for Groundwater Contamination and Remediation: Occurrence, Migration and Adsorption Modelling
- 2021
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Ingår i: Molecules. - Switzerland : MDPI. - 1431-5157 .- 1420-3049. ; 26:19, s. 5913-5913
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Tidskriftsartikel (refereegranskat)abstract
- The provision of safe water for people is a human right; historically, a major number of people depend on groundwater as a source of water for their needs, such as agricultural, industrial or human activities. Water resources have recently been affected by organic and/or inorganic contaminants as a result of population growth and increased anthropogenic activity, soil leaching and pollution. Water resource remediation has become a serious environmental concern, since it has a direct impact on many aspects of people’s lives. For decades, the pump-and-treat method has been considered the predominant treatment process for the remediation of contaminated groundwater with organic and inorganic contaminants. On the other side, this technique missed sustainability and the new concept of using renewable energy. Permeable reactive barriers (PRBs) have been implemented as an alternative to conventional pump-and-treat systems for remediating polluted groundwater because of their effectiveness and ease of implementation. In this paper, a review of the importance of groundwater, contamination and biological, physical as well as chemical remediation techniques have been discussed. In this review, the principles of the permeable reactive barrier’s use as a remediation technique have been introduced along with commonly used reactive materials and the recent applications of the permeable reactive barrier in the remediation of different contaminants, such as heavy metals, chlorinated solvents and pesticides. This paper also discusses the characteristics of reactive media and contaminants’ uptake mechanisms. Finally, remediation isotherms, the breakthrough curves and kinetic sorption models are also being presented. It has been found that groundwater could be contaminated by different pollutants and must be remediated to fit human, agricultural and industrial needs. The PRB technique is an efficient treatment process that is an inexpensive alternative for the pump-and-treat procedure and represents a promising technique to treat groundwater pollution.
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