The complexation of boric acid (B(OH) 3 ), the primary form of aqueous boron at moderate pH, with polyols is proposed and mechanistically studied as an efficient way to improve membrane processes such as reverse osmosis (RO) for removing boron in seawater by increasing the size of aqueous boron compounds. Computational chemistry based on the density functional theory (DFT) was used to manifest the reaction pathways of the complexation of B(OH) 3 with various polyols such as glycerol, xylitol, and mannitol. The reaction energies were calculated as −80.6, −98.1, and −87.2 kcal/mol for glycerol, xylitol, and mannitol, respectively, indicating that xylitol is the most thermodynamically favorable for the complexation with B(OH) 3 . Moreover, the 1 : 2 molar ratio of B(OH) 3 to polyol was found to be more favorable than the ratio of 1 : 1 for the complexation. Meanwhile, latest lab-scale actual RO experiments successfully supported our computational prediction that 2 moles of xylitol are the most effective as the complexing agent for 1 mole of B(OH) 3 in aqueous solution.
Nitrogen-doped mesoporous TiO2 (NMP TiO2) nanoparticles are synthesized using a soft triblock copolymer template by TiCl4 hydrolysis with ammonia water and applied to the photoelectrodes of dye-sensitized solar cells (DSSCs). The large surface area of a TiO2 mesoporous structure is favorable for dye uptake, and nitrogen doping of TiO2 is expected to increase the charge transport in the photoelectrode as well as the scattering of visible light. Structural characterizations for NMP TiO2 nanoparticles by XRD, XPS, BET, and BJH analyses revealed successful synthesis. However, the photovoltaic performances of the DSSCs prepared from NMP TiO2 were not improved, as had been expected: the photo-conversion efficiency (η) of DSSCs from undoped mesoporous TiO2 (MP TiO2) was 4.69%, an improvement over the 4.15% with the application of P25 TiO2, but the efficiency of DSSCs from NMP TiO2 decreased to 3.2-3.6%. The measured amounts of adsorbed dye showed that nitrogen doping did not significantly affect dye adsorption. Therefore, it can be concluded that nitrogen doping increases isotropic charge transport in a TiO2 nanoparticle to promote charge recombination into an electrolyte, despite its advantages. The full benefits of nitrogen doping may be obtained through measures such as the deposition of a thin barrier layer of oxide onto the TiO2 surface to prevent charge recombination during charge transport in the TiO2 network.
The aging of explosive charges in pyrotechnic mechanical devices (PMDs) significantly affects the reliability of their performance. Aging decreases the explosive power of explosive charges via pre-oxidation by external sources of oxygen. In this study, the flame temperature was calculated based on the amount of added oxygen source, and the effect of aging was quantified in terms of the performance of explosive charges. Three primary explosive charges (THPP, ZPP, and BKNO3) were selected, and the explosion was assumed to have occurred in a closed adiabatic system. The flame temperature decreased with increasing oxygen addition, suggesting that the aging decreased the pressure exerted by the PMDs. The explosive power decreased in the following order: ZPP >> THPP > BKNO3 (4100 >> 3260 > 3050 K), and it was decreased by aging as follows: ZPP >> BKNO3 > THPP (802 >> 219 > 95 K per mole of added water). As a result, ZPP is appropriate for the generation of the huge thrust of PMDs despite its increased susceptibility to aging, while THPP is superior for reliable PMD performance.
We report the use of a novel and efficient method to remove aqueous boron by using electrospun, water-resistant poly(vinyl alcohol) (PVA) mats stabilized in methanol. The removal of the primary aqueous boron species as (B(OH)), was accomplished by chemical adsorption in reactions with -OH (hydroxyl) groups on the PVA mat surface. The chemical adsorption of B(OH) was qualitatively confirmed by the analysis of IR and Raman spectra. The bands, corresponding to the molecular vibration modes of chemically bonded boron in PVA, were identified by using the frequency calculation from the computational chemistry for the first time. The adsorption capacities of PVA mats for aqueous boron were then quantitated at a low boron concentration (range: 0.0010 to 0.0025 g of aqueous boron per g of PVA mats) by the Carmine method. The PVA mats were prepared by a well-established electrospinning technique, which make these substrates promising potential candidates for use as boron-selective sorbent media in applications such as reverse osmosis desalination processes.
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