共查询到20条相似文献,搜索用时 31 毫秒
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Diego T. Gomez Lawrence R. Pratt David M. Rogers Susan B. Rempe 《Molecules (Basel, Switzerland)》2021,26(11)
With a longer-term goal of addressing the comparative behavior of the aqueous halides F, Cl, Br, and I on the basis of quasi-chemical theory (QCT), here we study structures and free energies of hydration clusters for those anions. We confirm that energetically optimal clusters, with X = Cl, Br, and I, exhibit surface hydration structures. Computed free energies, based on optimized surface hydration structures utilizing a harmonic approximation, typically (but not always) disagree with experimental free energies. To remedy the harmonic approximation, we utilize single-point electronic structure calculations on cluster geometries sampled from an AIMD (ab initio molecular dynamics) simulation stream. This rough-landscape procedure is broadly satisfactory and suggests unfavorable ligand crowding as the physical effect addressed. Nevertheless, this procedure can break down when , with the characteristic discrepancy resulting from a relaxed definition of clustering in the identification of clusters, including ramified structures natural in physical cluster theories. With ramified structures, the central equation for the present rough-landscape approach can acquire some inconsistency. Extension of these physical cluster theories in the direction of QCT should remedy that issue, and should be the next step in this research direction. 相似文献
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Karolina Kucharska Marta Pilz Krzysztof Bielec Tomasz Kalwarczyk Patrycja Ku
ma Robert Hoyst 《Molecules (Basel, Switzerland)》2021,26(12)
The oxazole yellow dye, YOYO-1 (a symmetric homodimer), is a commonly used molecule for staining DNA. We applied the brightness analysis to study the intercalation of YOYO-1 into the DNA. We distinguished two binding modes of the dye to dsDNA: mono-intercalation and bis-intercalation. Bis-intercalation consists of two consecutive mono-intercalation steps, characterised by two distinct equilibrium constants (with the average number of base pair per binding site equals 3.5): and , respectively. Mono-intercalation dominates at high concentrations of YOYO-1. Bis-intercalation occurs at low concentrations. 相似文献
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Meei-Ju Yang Shwu-Yuan Lee Chieh-I Liu Shih-Hsuan Chen Iou-Zen Chen Tsung-Chen Su Jeu-Ming P. Yuann Chien-Wei Cheng Shiuh-Tsuen Huang Ji-Yuan Liang 《Molecules (Basel, Switzerland)》2020,25(24)
Tea is rich in catechins and aluminum. In this study, the process of catechin photolysis was applied as a model for examining the effects of aluminum chloride (AlCl3) on the structural changes of catechin and the alteration of aluminum complexes under blue light irradiation (BLI) at pH 8 using liquid chromatography and mass spectrometry techniques. Additionally, the effects of anions on catechin upon the addition of AlCl3 and treatment with BLI were also studied. In this study, when 1 mM catechin was treated with BLI, a superoxide anion radical () was generated in an air-saturated aqueous solution, in addition to forming a dimeric catechin (proanthocyanidin) via a photon-induced redox reaction. The relative percentage of catechin was found to be 59.0 and 95.7 for catechin treated with BLI and catechin upon the addition of 1 mM AlCl3 treated with BLI, respectively. It suggested that catechin treated with BLI could be suppressed by AlCl3, while AlCl3 did not form a complex with catechin in the photolytic system. However, under the same conditions, it was also found that the addition of AlCl3 inhibited the photolytic formation of and reduced the generation of proanthocyanidin, suggesting that the disconnection of proanthocyanidin was achieved by AlCl3 acting as a catalyst under treatment with BLI. The influence of 1 mM fluoride () and 1 mM oxalate () ions on the photolysis of 1 mM catechin upon the addition of 1 mM AlCl3 and treatment with BLI was found to be insignificant, implying that, during the photolysis of catechin, the Al species were either neutral or negatively charged and the aluminum species did not form a complex with anions in the photolytic system. Therefore, aluminum, which is an amphoteric species, has an inherent potential to stabilize the photolysis of catechin in an alkaline conditions, while suppressing the and proanthocyanidin generation via aluminum ion catalysis in the catechin/Al system under treatment with BLI. 相似文献
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Evelyn Reyes-Cueva Juan Francisco Nicolalde Javier Martínez-Gmez 《Molecules (Basel, Switzerland)》2021,26(1)
Environmental problems have been associated with energy consumption and waste management. A solution is the development of renewable materials such as organic phase change materials. Characterization of new materials allows knowing their applications and simulations provide an idea of how they can developed. Consequently, this research is focused on the thermal and chemical characterization of five different avocado seed oils depending on the maturity stage of the seed: 100% unripe, 25% mature-75% unripe, 50% mature-50% unripe, 75% mature-25% unripe, and 100% mature. The characterization was performed by differential scanning calorimetry, Fourier transform infrared spectroscopy, and thermogravimetric analysis. The best oil for natural environments corresponded to 100% matured seed with an enthalpy of fusion of 52.93 , and a degradation temperature between 241–545 °C. In addition, the FTIR analysis shows that unripe seed oil seems to contain more lipids than a mature one. Furthermore, a simulation with an isothermal box was conducted with the characterized oil with an initial temperature of −14 °C for the isothermal box, −27 °C for the PCM box, and an ambient temperature of 25 °C. The results show that without the PCM the temperature can reach −8 °C and with it is −12 °C after 7 h, proving its application as a cold thermal energy system. 相似文献
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Hamza Ferkous Kaouther Kerboua Oualid Hamdaoui Naoufel Haddour Abdulaziz Alghyamah 《Molecules (Basel, Switzerland)》2021,26(18)
In this paper, the degradation of the diazo dye naphthol blue black (NBB) using the Galvano-Fenton process is studied experimentally and numerically. The simulations are carried out based on the anodic, cathodic, and 34 elementary reactions evolving in the electrolyte, in addition to the oxidative attack of NBB by at a constant rate of during the initiation stage of the chain reactions. The selection of the operating conditions including the pH of the electrolyte, the stirring speed, and the electrodes disposition is performed by assessing the kinetics of NBB degradation; these parameters are set to 3, 350 rpm and a parallel disposition with a 3 cm inter-electrode distance, respectively. The kinetics of in the electrolyte were monitored using the principles of Fricke dosimetry and simulated numerically. The model showed more than a 96% correlation with the experimental results in both the blank test and the presence of the dye. The effects of and concentrations on the degradation of the dye were examined jointly with the evolution of the simulated , , and concentrations in the electrolyte. The model demonstrated a good correlation with the experimental results in terms of the initial degradation rates, with correlation coefficients exceeding 98%. 相似文献
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