Pharmaceutically active compounds removal from aqueous solutions by MIL-101(Cr)-NH2: A molecular dynamics study.

Discharging pharmaceutically active drugs into water and wastewater has become a significant environmental threat. Traditional methods are unable to effectively remove these compounds from wastewater, so it is necessary to search for more effective methods. This study investigates the potential of MIL-101(Cr)-NH2 as a preferable and more effective adsorbent for the adsorption and removal of pharmaceutically active compounds from aqueous solutions. By utilizing its large porosity, high specific surface area, and high stability, the structural and transport properties of three pharmaceutically active compounds naproxen (NAP), diclofenac (DIC) and sulfamethoxazole (SMX)) studied using molecular dynamics simulation. The results indicate that the MIL-101(Cr)-NH2 adsorbent is suitable for removing drug molecules from aqueous solutions, with maximum adsorption capacities of 697.75 mg/g for naproxen, 704.99 mg/g for diclofenac, and 725.51 mg/g for sulfamethoxazole.

Mortality of Eggs and Newly Hatched Larvae of Lobesia botrana (Lepidoptera: Tortricidae) Exposed to High Temperatures in the Laboratory.

The hypothesis that bunch-zone leaf removal reduces infestations of the European grapevine moth, Lobesia botrana (Denis & Schiffermüller) (Lepidoptera: Tortricidae), by increasing egg and larval mortality owing to sunlight exposure was evaluated in the laboratory by subjecting different egg stages (white, red-eyes, and black-head) and newly hatched larvae to high temperatures. Based on temperatures recorded in a northern Italian vineyard on sun-exposed berries belonging to south-west facing bunches, eggs were subjected to constant temperatures of 40 °C and 37 °C for one or two periods of 3 or 6 h, and to 24-h temperature cycle with peak of 40 °C. Larvae were exposed to 24-h high-temperature cycles with peaks of 35, 37, and 40 °C. The results showed partial egg mortality at 40 °C, increasing with exposure hours and periods, and as eggs matured. Egg mortality was not affected by exposure to 37 °C. Larval survival already decreased significantly at 37 °C and was even lower at 40 °C. These laboratory data are in agreement with the hypothesis that temperatures reached by berries exposed to sunlight cause egg and larval mortality. Data on egg and larval susceptibility to high temperatures have also implications for species distribution and effects of climate change.

Molecular dynamics simulation study: The decryption of bi and tri aromatics behavior with NaX zeolite.

Molecular dynamics simulations have been carried out to provide an atomic description of the behavior of naphthalene and anthracene in NaX zeolite. The force field parameters, which were selected in this process, were chosen carefully to examine dependence of the self-diffusion coefficient of sorbates over a wide range of loading, temperature, and pressure. The simulated adsorption isotherm and calculated adsorption energies at low concentration were found to be in a reasonable qualitative and quantitative agreement with the corresponding scarce experimental data which can evaluate the effectiveness of proposed calculation method and force field parameters. The simulations provided new insights into the simulated concentration dependence of the atomic behavior of bi and tri aromatics inside NaXmicropores. Collective effects of the mutual interactions of sorbates molecules competing for the most preferable sites at the supercages (SCs) were found to be key factors responsible for the observed behavior of the adsorption isotherms, heat of adsorption, activation energy, and self-diffusivity. All involved calculations were performed in time period 6ns and repeated calculations have been done at least two times to confirm the results and use the average values, which made the results being reliable.

Why is the electroanalytical performance of carbon paste electrodes involving an ionic liquid binder higher than paraffinic binders? A simulation investigation.

Recently, carbon paste electrodes (CPE) fabricated using an ionic liquid (IL) binder have shown enhanced electroanalytical performance over conventional paraffinic binders. Molecular dynamics (MD) simulations of graphite mixed with ionic liquid and with paraffin binder can unravel the potential atomistic factors responsible for such enhancement. Based on an experimentally optimized binder/graphite mass ratio, which has been reported to be crucial for such a performance, comprehensive simulations (at 323 K) are performed with the ensembles involving an ionic liquid binder (1-butyl-3-methylimidazolium hexafluorophosphate, [C4mim]PF6) and a paraffin binder (n-C20H42) mixed with graphite comprising large-size hexagonal-shaped double graphene plates. Structural analysis indicates both binders form only a monolayer on the graphite surface, covering the surface locally by IL but all-encompassing by paraffin. With charged and uncharged graphite, the IL monolayer tends to cover mainly the graphite center without approaching the edge planes. On the contrary, a monolayer of the paraffin binder covers uniformly the center, near the center, and the edge planes. Cations and anions of the IL form well-defined two dimensional pentagonal matrixes with characteristic high adsorption energy, almost 2.4 times higher than paraffin adsorption. The cation and anion coordination ability of the IL is responsible for such a local distribution. The simulation of these phenomena under experimental conditions unravels strong two-dimensional coordination properties inherent to the ionic liquid when distributed over the graphite surface. This direct MD simulation comparison of the IL properties with an organic liquid counterpart, made for the first time, can be used to explain the high electroanalytical performance (electron transfer) of CPEs involving an IL binder over paraffin binders.

Bone mineral density in Iranian adolescents and young adults with beta-thalassemia major.

The authors investigated the prevalence of low bone mass in patients from Tehran, Iran, with beta-thalassemia major (n = 203), aged 10-20 years, and the potential risk factors for osteoporosis in this patient population. Prevalence of osteoporosis was 50.7% in lumbar spine, 10.8% in femur, and 7.9% in both regions with no significant difference between the two genders. The following factors were associated with low BMD: height for age and weight for age below 3rd percentile, delayed puberty or hypogonadism, age when Desferal (for iron chelation) was started, duration of Desferal therapy, and serum zinc. Low serum copper and 25(OH)D were not associated with low BMD.