| 1. |
- Al-Jayyousi, Hiba, et al.
(författare)
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Exploring the Superior Anchoring Performance of the Two-Dimensional Nanosheets B2C4P2 and B3C2P3 for Lithium-Sulfur Batteries
- 2022
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Ingår i: ACS Omega. - : American Chemical Society. - 2470-1343. ; 7:43, s. 38543-38549
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Tidskriftsartikel (refereegranskat)abstract
- Potential anchoring materials in lithium–sulfur batteries help overcome the shuttle effect and achieve long-term cycling stability and high-rate efficiency. The present study investigates the two-dimensional nanosheets B2C4P2 and B3C2P3 by employing density functional theory calculations for their promise as anchoring materials. The nanosheets B2C4P2 and B3C2P3 bind polysulfides with adsorption energies in the range from −2.22 to −0.75 and −2.43 to −0.74 eV, respectively. A significant charge transfer occurs from the polysulfides, varying from −0.74 to −0.02e and −0.55 to −0.02e for B2C4P2 and B3C2P3, respectively. Upon anchoring the polysulfides, the band gap of B3C2P3 reduces, leading to enhanced electrical conductivity of the sulfur cathode. Finally, the calculated barrier energies of B2C4P2 and B3C2P3 for Li2S indicate fast diffusion of Li when recharged. These enthralling characteristics propose that the nanosheets B2C4P2 and B3C2P3 could reduce the shuttle effect in Li–S batteries and significantly improve their cycle performance, suggesting their promise as anchoring materials.
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| 2. |
- Alvarado Ávila, María Isabel, et al.
(författare)
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Cerium Oxide on a Fluorinated Carbon-Based Electrode as a Promising Catalyst for Hypochlorite Production
- 2022
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Ingår i: ACS Omega. - : American Chemical Society (ACS). - 2470-1343. ; 7:42, s. 37465-37475
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Tidskriftsartikel (refereegranskat)abstract
- Sodium hypochlorite (NaOCl) is widely used as a disinfectant agent for water treatment and surface cleaning. A straightforward way to produce NaOCl is by the electrolysis of an aqueous sodium chloride (NaCl) solution. This process presents several side reactions decreasing its efficiency with hypochlorite reduction on the cathode surface being one of the main detrimental reactions. In this work, we have studied carbon-based electrodes modified with cerium oxide (CeO2), fluorine, and platinum nanoparticles as cathodes for hypochlorite production. Fluorination was carried out electrochemically; the polyol method was used to synthesize platinum nanoparticles; and the hydrothermal process was applied to form a CeO2 layer. Scanning electron microscopy, FTIR, and inductively coupled plasma (ICP) indicated the presence of cerium oxide as a film, fluorine groups on the substrate, and a load of 3.2 mg/cm2 of platinum nanoparticles and 2.7 mg/cm2 of CeO2. From electrochemical impedance spectroscopy, it was possible to demonstrate that incorporating platinum and fluorine decreases the charge transfer resistance by 16% and 28%, respectively. Linear sweep voltammetry showed a significant decrease in hypochlorite reduction when the substrate was doped with fluorine from -16.6 mA/cm2 at -0.6 V to -9.64 mA/cm2 that further reduced to -8.78 mA/cm2 with cerium oxide covered fluorinated electrodes. The performance of the cathode materials during hypochlorite production improved by 80% compared with pristine activated carbon cloth (ACC) electrodes. The improvement toward hindering NaOCl reduction is probably caused by the incorporation of a partial negative charge upon doping with fluorine.
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| 3. |
- Atif, Abdul-Raouf, 1996-, et al.
(författare)
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Experimental Characterization and Mathematical Modeling of the Adsorption of Proteins and Cells on Biomimetic Hydroxyapatite
- 2022
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Ingår i: ACS Omega. - : American Chemical Society (ACS). - 2470-1343. ; 7:1, s. 908-920
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Tidskriftsartikel (refereegranskat)abstract
- Biomaterial development is a long process consisting of multiple stages of design and evaluation within the context of both in vitro and in vivo testing. To streamline this process, mathematical and computational modeling displays potential as a tool for rapid biomaterial characterization, enabling the prediction of optimal physicochemical parameters. In this work, a Langmuir isotherm-based model was used to describe protein and cell adhesion on a biomimetic hydroxyapatite surface, both independently and in a one-way coupled system. The results indicated that increased protein surface coverage leads to improved cell adhesion and spread, with maximal protein coverage occurring within 48 h. In addition, the Langmuir model displayed a good fit with the experimental data. Overall, computational modeling is an exciting avenue that may lead to savings in terms of time and cost during the biomaterial development process.
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| 4. |
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| 5. |
- Bengtsson, Andreas, et al.
(författare)
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Continuous Stabilization and Carbonization of a Lignin–Cellulose Precursor to Carbon Fiber
- 2022
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Ingår i: ACS Omega. - : American Chemical Society (ACS). - 2470-1343. ; 7:19, s. 16793-16802
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Tidskriftsartikel (refereegranskat)abstract
- : The demand for carbon fibers (CFs) based onrenewable raw materials as the reinforcing fiber in composites forlightweight applications is growing. Lignin−cellulose precursorfibers (PFs) are a promising alternative, but so far, there is limitedknowledge of how to continuously convert these PFs underindustrial-like conditions into CFs. Continuous conversion is vitalfor the industrial production of CFs. In this work, we havecompared the continuous conversion of lignin−cellulose PFs (50wt % softwood kraft lignin and 50 wt % dissolving-grade kraft pulp)with batchwise conversion. The PFs were successfully stabilizedand carbonized continuously over a total time of 1.0−1.5 h,comparable to the industrial production of CFs from polyacrylonitrile. CFs derived continuously at 1000 °C with a relative stretch of−10% (fiber contraction) had a conversion yield of 29 wt %, a diameter of 12−15 μm, a Young’s modulus of 46−51 GPa, and atensile strength of 710−920 MPa. In comparison, CFs obtained at 1000 °C via batchwise conversion (12−15 μm diameter) with arelative stretch of 0% and a conversion time of 7 h (due to the low heating and cooling rates) had a higher conversion yield of 34 wt%, a higher Young’s modulus (63−67 GPa) but a similar tensile strength (800−920 MPa). This suggests that the Young’s moduluscan be improved by the optimization of the fiber tension, residence time, and temperature profile during continuous conversion,while a higher tensile strength can be achieved by reducing the fiber diameter as it minimizes the risk of critical defects.
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| 6. |
- Berntsson, Elina, et al.
(författare)
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Mercury Ion Binding to Apolipoprotein E Variants ApoE2, ApoE3, and ApoE4 : Similar Binding Affinities but Different Structure Induction Effects
- 2022
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Ingår i: ACS Omega. - : American Chemical Society (ACS). - 2470-1343. ; 7:33, s. 28924-28931
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Tidskriftsartikel (refereegranskat)abstract
- Mercury intoxication typically produces more severe outcomes in people with the APOE-ε4 gene, which codes for the ApoE4 variant of apolipoprotein E, compared to individuals with the APOE-ε2 and APOE-ε3 genes. Why the APOE-ε4 allele is a risk factor in mercury exposure remains unknown. One proposed possibility is that the ApoE protein could be involved in clearing of heavy metals, where the ApoE4 protein might perform this task worse than the ApoE2 and ApoE3 variants. Here, we used fluorescence and circular dichroism spectroscopies to characterize the in vitro interactions of the three different ApoE variants with Hg(I) and Hg(II) ions. Hg(I) ions displayed weak binding to all ApoE variants and induced virtually no structural changes. Thus, Hg(I) ions appear to have no biologically relevant interactions with the ApoE protein. Hg(II) ions displayed stronger and very similar binding affinities for all three ApoE isoforms, with KD values of 4.6 μM for ApoE2, 4.9 μM for ApoE3, and 4.3 μM for ApoE4. Binding of Hg(II) ions also induced changes in ApoE superhelicity, that is, altered coil–coil interactions, which might modify the protein function. As these structural changes were most pronounced in the ApoE4 protein, they could be related to the APOE-ε4 gene being a risk factor in mercury toxicity.
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| 7. |
- Bin, Li, et al.
(författare)
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Self-Assembly of Miktoarm Star Polyelectrolytes in Solutions with Various Ionic Strengths
- 2022
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Ingår i: ACS Omega. - : American Chemical Society (ACS). - 2470-1343. ; 7:24, s. 20791-20799
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Tidskriftsartikel (refereegranskat)abstract
- We studied the self-assembly of miktoarm star polyelectrolytes with different numbers of arms in solutions with various ionic strengths using coarse-grained molecular dynamic simulations. Spherical micelles are obtained for star polyelectrolytes with fewer arms, whereas wormlike clusters are obtained for star polyelectrolytes with more arms at a low ionic strength environment, with hydrophilic arms showing a stretched conformation. The number of clusters shows an overall decreasing tendency with increasing the number of arms in star polyelectrolytes due to strong electrostatic coupling between polycations and polyanions. The formation of wormlike clusters follows an overall stepwise pathway with an intermittent association–dissociation process for star polyelectrolytes with weak electrostatic coupling. These computational results can provide relevant physical insights to understand the self-assembly mechanism of star polyelectrolytes in solvents with various ionic strengths and to design star polyelectrolytes with functional groups that can fine-tune self-assembled structures for specific applications.
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| 8. |
- Boz Noyan, Ezgi Ceren, 1990, et al.
(författare)
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Mechanical and Thermal Properties of Mixed PE Fractions from Post-Consumer Plastic Packaging Waste
- 2022
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Ingår i: ACS Omega. - : American Chemical Society (ACS). - 2470-1343. ; 7:49, s. 45181-45188
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Tidskriftsartikel (refereegranskat)abstract
- The functional properties of recycled post-consumer flexible polyethylene packaging waste have been studied using materials collected and sorted at a large-scale facility in Sweden. The studied fraction was used both as received and after simple laboratory washing in water with added sodium hydroxide at 40 °C. The materials were melt-compounded with a twin-screw extruder using two different temperature profiles and two screw configurations and injection-molded into slabs, whose thermal and mechanical properties were assessed. The results showed that the mechanical properties of injection-molded samples were not changed significantly either by the washing or by the temperature or screw configuration used in the compounding. Washing reduced the viscosity and molecular mass to a minor extent. As expected, the ash content of the compounded pellets was reduced by washing. The thermo-oxidative stability decreased with increasing compounding temperature and with washing.
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| 9. |
- Busch, Michael, et al.
(författare)
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How to Predict the p Ka of Any Compound in Any Solvent
- 2022
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Ingår i: ACS Omega. - : American Chemical Society (ACS). - 2470-1343. ; 7:20, s. 17369-17383
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Tidskriftsartikel (refereegranskat)abstract
- Acid-base properties of molecules in nonaqueous solvents are of critical importance for almost all areas of chemistry. Despite this very high relevance, our knowledge is still mostly limited to the pKa of rather few compounds in the most common solvents, and a simple yet truly general computational procedure to predict pKa's of any compound in any solvent is still missing. In this contribution, we describe such a procedure. Our method requires only the experimental pKa of a reference compound in water and a few standard quantum-chemical calculations. This method is tested through computing the proton solvation energy in 39 solvents and by comparing the pKa of 142 simple compounds in 12 solvents. Our computations indicate that the method to compute the proton solvation energy is robust with respect to the detailed computational setup and the construction of the solvation model. The unscaled pKa's computed using an implicit solvation model on the other hand differ significantly from the experimental data. These differences are partly associated with the poor quality of the experimental data and the well-known shortcomings of implicit solvation models. General linear scaling relationships to correct this error are suggested for protic and aprotic media. Using these relationships, the deviations between experiment and computations drop to a level comparable to that observed in water, which highlights the efficiency of our method.
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| 10. |
- Cailotto, Simone, et al.
(författare)
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N-Doped Carbon Dot Hydrogels from Brewing Waste for Photocatalytic Wastewater Treatment
- 2022
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Ingår i: ACS Omega. - : American Chemical Society (ACS). - 2470-1343. ; 7:5, s. 4052-4061
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Tidskriftsartikel (refereegranskat)abstract
- The brewery industry annually produces huge amounts of byproducts that represent an underutilized, yet valuable, source of biobased compounds. In this contribution, the two major beer wastes, that is, spent grains and spent yeasts, have been transformed into carbon dots (CDs) by a simple, scalable, and ecofriendly hydrothermal approach. The prepared CDs have been characterized from the chemical, morphological, and optical points of view, highlighting a high level of N-doping, because of the chemical composition of the starting material rich in proteins, photoluminescence emission centered at 420 nm, and lifetime in the range of 5.5–7.5 ns. With the aim of producing a reusable catalytic system for wastewater treatment, CDs have been entrapped into a polyvinyl alcohol matrix and tested for their dye removal ability. The results demonstrate that methylene blue can be efficiently adsorbed from water solutions into the composite hydrogel and subsequently fully degraded by UV irradiation.
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