Accurate Free Energies of Aqueous Electrolyte Solutions from Molecular Simulations with Non-polarizable Force Fields.

Non-polarizable force fields fail to accurately predict free energies of aqueous electrolytes without compromising the predictive ability for densities and transport properties. A new approach is presented in which (1) TIP4P/2005 water and scaled charge force fields are used to describe the interactions in the liquid phase and (2) an additional Effective Charge Surface (ECS) is used to compute free energies at zero additional computational expense. The ECS is obtained using a single temperature-independent charge scaling parameter per species. Thereby, the chemical potential of water and the free energies of hydration of various aqueous salts (e.g., NaCl and LiCl) are accurately described (deviations less than 5% from experiments), in sharp contrast to calculations where the ECS is omitted (deviations larger than 20%). This approach enables accurate predictions of free energies of aqueous electrolyte solutions using non-polarizable force fields, without compromising liquid-phase properties.

Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software.

We developed an open-source chemical reaction equilibrium solver in Python (CASpy, https://github.com/omoultosEthTuDelft/CASpy) to compute the concentration of species in any reactive liquid-phase absorption system. We derived an expression for a mole fraction-based equilibrium constant as a function of excess chemical potential, standard ideal gas chemical potential, temperature, and volume. As a case study, we computed the CO2 absorption isotherm and speciation in a 23 wt % N-methyldiethanolamine (MDEA)/water solution at 313.15 K, and compared the results with available data from the literature. The results show that the computed CO2 isotherms and speciations are in excellent agreement with experimental data, demonstrating the accuracy and the precision of our solver. The binary absorptions of CO2 and H2S in 50 wt % MDEA/water solutions at 323.15 K were computed and compared with available data from the literature. The computed CO2 isotherms showed good agreement with other modeling studies from the literature while the computed H2S isotherms did not agree well with experimental data. The experimental equilibrium constants used as an input were not adjusted for H2S/CO2/MDEA/water systems and need to be adjusted for this system. Using free energy calculations with two different force fields (GAFF and OPLS-AA) and quantum chemistry calculations, we computed the equilibrium constant (K) of the protonated MDEA dissociation reaction. Despite the good agreement of the OPLS-AA force field (ln[K] = -24.91) with the experiments (ln[K] = -23.04), the computed CO2 pressures were significantly underestimated. We systematically investigated the limitations of computing CO2 absorption isotherms using free energy and quantum chemistry calculations and showed that the computed values of µiex are very sensitive to the point charges used in the simulations, which limits the predictive power of this method.

A detailed investigation of gamma and neutron shielding capabilities of ternary composites doped with polyacrylonitrile and gadolinium (III) sulfate.

The shielding efficiencies of gamma and neutron radiations for ternary composites containing polyester resin, polyacrylonitrile and gadolinium (III) sulfate at different ratios were investigated in the present study. In order to investigate the gamma radiation shielding capacity of the produced ternary composites, linear and mass attenuation coefficients, half value layer, effective atomic number and radiation protection efficiency parameters were determined experimentally, theoretically and using the GEANT4 simulation code. The gamma shielding capabilities of the composites were studied in the photon energy range of 59.5-1332.5 keV. In order to investigate the neutron shielding abilities of composites, inelastic, elastic, capture and transport numbers, total macroscopic cross section and mean free path parameters were determined with the help of GEANT4 simulation code. In addition, the number of transmitted neutrons at different sample thicknesses and neutron energies were also determined. It was observed that gamma radiation shielding properties were improved due to the increasing amount of gadolinium (III) sulfate and neutron shielding properties were improved due to the increasing amount of polyacrylonitrile. While the composite coded P0Gd50 exhibits a better gamma radiation shielding ability than the others, the neutron shielding of the sample coded P50Gd0 is also more favorable than the others.

A comparative neutron and gamma-ray radiation shielding investigation of molybdenum and boron filled polymer composites.

This work presents a detailed radiation shielding study for polymer composites filled with Boron and Molybdenum additives. The chosen novel polymer composites were produced at different percentages of the additive materials to provide a proper evaluation of their neutron and gamma-ray attenuation abilities. The effect of additive particle size on the shielding characteristics was further investigated. On the gamma-ray side, simulation, theoretical and experimental evaluations were performed in a wide range of photon energies varying from 59.5 keV to 1332.5 keV with help of MC simulations (GEANT4 and FLUKA), WinXCOM code, a High Purity Germanium Detector, respectively. A remarkable consistency was reported between them. On the neutron shielding side, the prepared samples produced with nano and micron particle size additives were additionally examined by providing fast neutron removal cross-section (ΣR) and the simulated neutron transmissions through the prepared samples. The samples filled with nano sized particles show better shielding capability than the one filled with micron sized particles. In other words, a new polymer shielding material that does not contain toxic content is introduced: the sample codded N-B0Mo50 exhibits superior radiation attenuation.

Solubility of CO2 in Aqueous Formic Acid Solutions and the Effect of NaCl Addition: A Molecular Simulation Study.

There is a growing interest in the development of routes to produce formic acid from CO2, such as the electrochemical reduction of CO2 to formic acid. The solubility of CO2 in the electrolyte influences the production rate of formic acid. Here, the dependence of the CO2 solubility in aqueous HCOOH solutions with electrolytes on the composition and the NaCl concentration was studied by Continuous Fractional Component Monte Carlo simulations at 298.15 K and 1 bar. The chemical potentials of CO2, H2O, and HCOOH were obtained directly from single simulations, enabling the calculation of Henry coefficients and subsequently considering salting in or salting out effects. As the force fields for HCOOH and H2O may not be compatible due to the presence of strong hydrogen bonds, the Gibbs-Duhem integration test was used to test this compatibility. The combination of the OPLS/AA force field with a new set of parameters, in combination with the SPC/E force field for water, was selected. It was found that the solubility of CO2 decreases with increasing NaCl concentration in the solution and increases with the increase of HCOOH concentration. This continues up to a certain concentration of HCOOH in the solution, after which the CO2 solubility is high and the NaCl concentration has no significant effect.

Posición óptima para la nefrolitotomía percutánea en el riñón en herradura: ¿prono tradicional o supino? / Optimal patient position for percutaneous nephrolithotomy in horseshoe kidneys: Traditional prone or supine?

Objetivo: Aunque se ha afirmado que la nefrolitotomía percutánea (NLPC) en posición supina se asocia a tiempos quirúrgicos relativamente más cortos y a tasas de éxito y complicaciones comparables, no hay consenso en la literatura actual sobre la seguridad y la eficacia de la NLPC en posición supina en pacientes con riñón en herradura. Nuestro objetivo es comparar la NLPC en posición supina y en posición prona, en términos de seguridad y eficacia en pacientes con riñón en herradura.Métodos: Se revisaron retrospectivamente los datos de los pacientes con riñón en herradura sometidos a una NLPC por cálculos renales de más de 2cm entre enero de 2010 y mayo de 2021. Los pacientes del estudio se clasificaron como Grupo1 (NLPC en supino [SNLPC]) y Grupo2 (NLPC en prono [PNLPC]). Se compararon los datos demográficos, clínicos y quirúrgicos de los dos grupos.Resultados: Se incluyeron 65 pacientes, de los cuales 31 (47,7%) pertenecían al Grupo1 y 34 (52,3%) al Grupo2. Los datos demográficos, las características de los cálculos, los parámetros perioperatorios y las tasas de complicaciones fueron estadísticamente similares entre los dos grupos (p>0,05). No hubo diferencias estadísticas en cuanto a las tasas de tratamiento adicional y las tasas de ausencia de cálculos en los controles postoperatorios del segundo día y del tercer mes (p>0,05). El tiempo quirúrgico medio fue significativamente mayor en el Grupo2 (113±17,1minutos) que en el Grupo1 (90,6±11,3minutos) (p=0,000).Conclusión: Aunque tradicionalmente se realiza en posición prona, el abordaje en posición supina es similar en términos de seguridad y de eficacia. Además, la posición supina se asocia con tiempos quirúrgicos significativamente más cortos (AU)

Objective: Although it was stated that supine percutaneous nephrolithotomy (PCNL) was associated with relatively shorter surgical times and comparable success and complication rates, there is no consensus in the current literature concerning the safety and efficacy of supine PCNL in patients with horseshoe kidneys. We aimed to compare supine and prone PCNL regarding safety and efficacy in patients with horseshoe kidneys.Methods: Data of the patients with horseshoe kidneys who underwent PCNL for renal stones larger than 2cm between January 2010 and May 2021 were retrospectively reviewed. The study patients were categorized as Group1 (i.e., supine PCNL-SPCNL) and Group2 (i.e., prone PCNL-PPCNL). Both groups were compared regarding demographic, clinical, and surgical data.Results: Sixty-five patients were included. Among these patients, 31 (47.7%) were in Group1, while 34 (52.3%) were in Group2. Both groups were statistically similar in terms of demographic data, stone characteristics, perioperative parameters, and complication rates (P>.05). There was no statistical difference in terms of additional treatment rates, stone-free rates in the postoperative second-day and third-month evaluations (P>.05). Mean surgical time was significantly longer in Group2 (113±17.1minutes) than in Group1 (90.6±11.3minutes) (P=.000).Conclusion: Although it is traditionally performed in the prone position, the supine approach is as safe and effective as the prone approach. In addition, the supine approach is associated with significantly shorter surgical times (AU)

Optimal patient position for percutaneous nephrolithotomy in horseshoe kidneys: Traditional prone or supine?

OBJECTIVE: Although it was stated that supine percutaneous nephrolithotomy (PCNL) was associated with relatively shorter surgical times and comparable success and complication rates, there is no consensus in the current literature concerning the safety and efficacy of supine PCNL in patients with horseshoe kidneys. We aimed to compare supine and prone PCNL regarding safety and efficacy in patients with horseshoe kidneys. METHODS: Data of the patients with horseshoe kidneys who underwent PCNL for renal stones larger than 2 cm between January 2010 and May 2021 were retrospectively reviewed. The study patients were categorized as Group 1 (i.e., supine PCNL-SPCNL) and Group 2 (i.e., prone PCNL-PPCNL). Both groups were compared regarding demographic, clinical, and surgical data. RESULTS: Sixty-five patients were included. Among these patients, 31 (47.7%) were in Group 1, while 34 (52.3%) were in Group 2. Both groups were statistically similar in terms of demographic data, stone characteristics, perioperative parameters, and complication rates (p > 0.05). There was no statistical difference in terms of additional treatment rates, stone-free rates in the postoperative second-day and third-month evaluations (p > 0.05). Mean surgical time was significantly longer in Group 2 (113 ±â€¯17.1 min) than in Group 1 (90.6 ±â€¯11.3 min) (p = 0.000). CONCLUSION: Although it is traditionally performed in the prone position, the supine approach is as safe and effective as the prone approach. In addition, the supine approach is associated with significantly shorter surgical times.

Gastric intestinal metaplasia: Long-term follow-up results.

Baackground: Precancerous lesions are the most commonly cited factor in gastric cancer etiology. The sequence of events in intestinal-type gastric carcinogenesis is considered to be chronic gastritis, atrophy, intestinal metaplasia (IM), dysplasia, and carcinoma, respectively. Early diagnosis and treatment of advanced precursor lesions and gastric cancer is possible by identifying and monitoring patients with such premalignant lesions. Aim: In our study, we aimed to evaluate the long-term follow-up results of intestinal metaplasia in our hospital and the rate of progression to malignancy by comparing these patients with patients who have undergone gastroscopy without a diagnosis of intestinal metaplasia. Material and Method: One hundred and fifty-six followed-up patients out of 700 between the ages of 18 and 85 who were admitted to our hospital between 2009 and 2019, who were diagnosed with IM by pathological examination from biopsy material, and 150 patients who were not diagnosed with IM between 2009 and 2011 were included. The results of the cases were evaluated first retrospectively; then, the patients who were invited for control and underwent endoscopy were evaluated prospectively. IM and control groups were compared in terms of dysplasia and gastric cancer development. In addition, the IM group was compared in terms of 5 and 10 years of follow-up, extensive or local involvement, and complete and incomplete involvement in terms of dysplasia and cancer development. Results: The follow-up period of the patients ranged from 1 to 10 years, and the mean follow-up interval was 4.2 ± 2.8 (min: 1; max: 10) years. Age, gender, and pathology results of the patients were examined in terms of IM type, localization of IM, pathology accompanying IM, and presence of Helicobacter pylori (Hp) infection and compared with the control group. While gastric carcinoma was detected in three of 156 patients in the IM group, gastric carcinoma was not detected in the follow-up of 150 patients in the control group. IM was most common in the antrum. Incomplete IM was detected in 89 patients, and complete IM in 69 patients. While two of the three patients with gastric carcinoma were localized to the antrum, one patient had incomplete-type IM and two patients had complete-type IM, and Hp was positive in two patients. While dysplasia was detected in nine of the patients diagnosed with IM, it was detected in two patients in the control group. A statistically significant difference was found between the IM and control groups in terms of dysplasia positivity (p = 0.037). On the other hand, no statistically significant difference was found between the IM and control groups in terms of age-group, gender, follow-up time group, and Hp positivity (p > 0.05). There was no significant difference between those who were followed up for 5 and 10 years in the IM group in terms of dysplasia and cancer development. Conclusion: Therefore, it is considered that patients with intestinal metaplasia may be followed up at longer intervals, except for patients with race, ethnicity, incomplete type, extensive involvement, and a family history of gastric cancer.

Potential application of cryogenic freezer on turbot sperm cryopreservation.

BACKGROUND: Cryopreservation is a common practice to preserve fish sperm for prolonged periods. OBJECTIVE: To examine the effect of different freezing protocols on sperm characteristics, fertilization, and hatching rate of turbot. MATERIALS AND METHODS: Milt was obtained from ten 8-year-old turbot (54.3 ± 1.7 cm in length and 3,106 ±283 g in weight) at the peak of spawning season. Six batches of milts with >90% motility was pooled and diluted to 1:3 by adding dimethyl sulfoxide (DMSO, 10%) as cryoprotectant. Then straws filled with semen were subjected to three freezing protocols (cooling rates). Sperm characteristics were assessed using sperm class analyzer before and after cryopreservation. Cryopreserved and fresh sperm were used for artificial fertilization to assess fertilization and hatching rates. RESULTS: Cryopreservation protocol has significantly deleterious effects on total motility, progressive motility, curvilinear velocity, straight line velocity, average path velocity, linearity index, straightness index, oscillation index, and amplitude of lateral head displacement of sperm. However, the beat frequency of cryopreserved sperm was found to be similar to control sperm. The fertilization rate of sperm subjected to three freezing protocols were similar, varying between 65.3 % and 75.6 %, and the hatching rates varied from 51.2 % to 70.7 %. CONCLUSION: The results show the potential application of cryopreservation in fish hatcheries. doi.org/10.54680/fr22410110312.

Vapor pressures and vapor phase compositions of choline chloride urea and choline chloride ethylene glycol deep eutectic solvents from molecular simulation.

Despite the widespread acknowledgment that deep eutectic solvents (DESs) have negligible vapor pressures, very few studies in which the vapor pressures of these solvents are measured or computed are available. Similarly, the vapor phase composition is known for only a few DESs. In this study, for the first time, the vapor pressures and vapor phase compositions of choline chloride urea (ChClU) and choline chloride ethylene glycol (ChClEg) DESs are computed using Monte Carlo simulations. The partial pressures of the DES components were obtained from liquid and vapor phase excess Gibbs energies, computed using thermodynamic integration. The enthalpies of vaporization were computed from the obtained vapor pressures, and the results were in reasonable agreement with the few available experimental data in the literature. It was found that the vapor phases of both DESs were dominated by the most volatile component (hydrogen bond donor, HBD, i.e., urea or ethylene glycol), i.e., 100% HBD in ChClEg and 88%-93% HBD in ChClU. Higher vapor pressures were observed for ChClEg compared to ChClU due to the higher volatility of ethylene glycol compared to urea. The influence of the liquid composition of the DESs on the computed properties was studied by considering different mole fractions (i.e., 0.6, 0.67, and 0.75) of the HBD. Except for the partial pressure of ethylene glycol in ChClEg, all the computed partial pressures and enthalpies of vaporization showed insensitivity toward the liquid composition. The activity coefficient of ethylene glycol in ChClEg was computed at different liquid phase mole fractions, showing negative deviations from Raoult's law.

New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves.

We present several new major features added to the Monte Carlo (MC) simulation code Brick-CFCMC for phase- and reaction equilibria calculations (https://gitlab.com/ETh_TU_Delft/Brick-CFCMC). The first one is thermodynamic integration for the computation of excess chemical potentials (µex). For this purpose, we implemented the computation of the ensemble average of the derivative of the potential energy with respect to the scaling factor for intermolecular interactions (⟨∂U∂λ⟩). Efficient bookkeeping is implemented so that the quantity ∂U∂λ is updated after every MC trial move with negligible computational cost. We demonstrate the accuracy and reliability of the calculation of µex for sodium chloride in water. Second, we implemented hybrid MC/MD translation and rotation trial moves to increase the efficiency of sampling of the configuration space. In these trial moves, short Molecular Dynamics (MD) trajectories are performed to collectively displace or rotate all molecules in the system. These trajectories are accepted or rejected based on the total energy drift. The efficiency of these trial moves can be tuned by changing the time step and the trajectory length. The new trial moves are demonstrated using MC simulations of a viscous fluid (deep eutectic solvent).

Shielding features, to non-ionizing and ionizing photons, of FeCr-based composites.

This paper has been focused on the a detail study on non-ionizing and ionizing electromagnetic (EM) shielding features and build-up factors of reinforced with ferrochrome (FeCr) composites. The non-inozing electromagnetic shielding performance quantities of composites have been determined in the frequency range between 12.4 and 18.0 GHz. Also, the experimental mass attenuation coefficients (MAC) have been estimated using gamma spectrometer and various radioactive point, and compared to those of theoretical and simulation (MCNPX) results. With help of the obtained linear attenuation coefficients, several attenuation quantities, i.e., effective atomic number (Zeff), half value layer (HVL), and mean free path (MFP) have been discussed. In addition, buildup factors (EBF and EABF) values have been estimated utilizing the G-P fitting method. The results showed that composite encoded FeCr(15%) is superior shielding attenuation properties among the investigated samples.

Development of besifloxacin HCl loaded nanofibrous ocular inserts for the treatment of bacterial keratitis: In vitro, ex vivo and in vivo evaluation.

Novel drug delivery systems have emerged to treat bacterial keratitis, an acute infection of the cornea. In this study, besifloxacin HCl loaded insert formulations were designed and investigated in vitro, ex vivo and in vivo for the treatment of bacterial keratitis. Besifloxacin HCl (BH) or BH-hydroxypropyl-beta-cyclodextrin (HP-ß-CD) complex containing poly(caprolactone)/polyethylene glycol (PLC/PEG) fibrous inserts were prepared with an electrospinning method. These fibrous inserts were coated with mucoadhesive polymers such as sodium alginate (SA) or thiolated sodium alginate (TSA). Developed inserts compared to commercially available drug and it was found that coating of the insert surfaces with SA and TSA, increases bioadhesion of the formulations. Insert formulations showed a burst release in the first 2 days followed by a slow-release profile. Ex vivo transport studies showed that HP-ß-CD possessed a drug delivery level close to the commercial drug. Both TSA coated inserts as well as inserts containing HP-ß-CD-drug complex were effectively reducing bacterial keratitis in rabbit eyes upon single-dose application compared to multiple dosing with the commercial drug. Consequently, TSA coated inserts as well as the inserts containing HP-ß-CD-drug complex, may be potential alternatives to conventional market product by reducing the application frequency in the clinic leading to increased patient compliance.

Towards complete elucidation of structural factors controlling thermal stability of IL/MOF composites: Effects of ligand functionalization on MOFs.

In this work, we incorporated an ionic liquid (IL), 1-n-butyl-3-methylimidazolium methyl sulfate ([BMIM][MeSO4]) into two different metal organic frameworks (MOFs), UiO-66, and its amino-functionalized counterpart, NH2-UiO-66, to investigate the effects of ligand-functionalization on the thermal stability limits of IL/MOF composites. The as-synthesized IL/MOF composites were characterized in detail by combining X-ray diffraction (XRD), scanning electron microscopy (SEM), Brunauer-Emmett-Teller analysis (BET), X-ray fluorescence (XRF), infrared spectroscopies (FTIR), and their thermal stability limits were determined by thermogravimetric analysis (TGA). Characterization data confirmed the successful incorporation of the IL into each MOF and indicated the presence of direct interactions between them. A comparison of the interactions in [BMIM][MeSO4]-incorporated UiO-66 and NH2-UiO-66 with those in their 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6])-incorporated counterparts showed that the hydrophilic IL, [BMIM][MeSO4], interacts with the 1,4-benzenedicarboxylate (BDC) ligand of the UiO-66, while the hydrophobic IL, [BMIM][PF6], is interacting with the joints where zirconium metal cluster coordinates with BDC ligand. The TGA data demonstrated that the composite with the ligand-functionalized MOF, NH2-UiO-66, exhibited a lower percentage decrease in the maximum tolerable temperature compared to those of IL/UiO-66 composites. Moreover, it is discovered that when the IL is hydrophilic, its hydrogen bonding ability can be utilized to designate an interaction site on MOF's ligand structure which will lead to a lower reduction in thermal stability limits. These results provide insights for the rational design of IL/MOF composites and contribute towards the complete elucidation of structural factors controlling the thermal stability.

Design of ocular drug delivery platforms and in vitro - in vivo evaluation of riboflavin to the cornea by non-interventional (epi-on) technique for keratoconus treatment.

AIM: Keratoconus is a common and progressive eye disease characterized by thinning and tapering of the cornea. This degenerative eye disease is currently treated in the clinic with an interventional technique ("epi-off") that can cause serious side effects as a result of the surgical procedure. The aim of this project is to design innovative formulations for the development of a riboflavin-containing medicinal product to develop a non-invasive ("epi-on") keratoconus treatment as an alternative to current treatment modalities. METHODS: Nanostructured lipid carriers (NLCs) were successfully loaded with either riboflavin base of riboflavin-5-phosphate sodium and designed with either Stearylamine (positive charge) or Trancutol P (permeation enhancer). In vitro characterization studies, cytotoxicity and permeability studies were performed. Selected formulations and commercial preparations were applied and compared in ex-vivo corneal drug accumulation and transition studies. Furthermore, in vivo studies were performed to assess drug accumulation in the rat cornea and the corneal stability after NLC treatment was investigated via a biomechanical study on isolated rabbit corneas. RESULTS: Both in vitro and ex-vivo as well as in vivo data showed that from the prepared NLC formulations, the most effective formulation was riboflavin-5-phosphate sodium containing NLC with Transcutol P as permeation enhancer. It possessed the highest drug loading content, low accumulation in the cornea but high permeability through the cornea as well as the highest functional performance in corneal crosslinking. CONCLUSION: Topical application of riboflavin-5-phosphate sodium loaded NLC systems designed with permeation enhancer Transcutol P may act as a potential alternative for non-invasive keratoconus treatments.

Enhanced Water Purification Performance of Ionic Liquid Impregnated Metal-Organic Framework: Dye Removal by [BMIM][PF6]/MIL-53(Al) Composite.

We incorporated a water-stable ionic liquid (IL), 1-butyl-3-methylimidazolium hexafluorophosphate, [BMIM][PF6], into a water-stable metal-organic framework (MOF), MIL-53(Al), to generate the [BMIM][PF6]/MIL-53(Al) composite. This composite was examined for water purification by studying its capacity for methylene blue (MB) and methyl orange (MO) removal from aqueous solutions having either single dye or a mixture of both. Data illustrated that the removal efficiency and the maximum adsorption capacity of MIL-53(Al) were increased several times upon [BMIM][PF6] incorporation. For instance, within 1 min, 10 mg of pristine MIL-53(Al) adsorbed 23.3% MB from 10 mg/L of MB solution, while [BMIM][PF6]/MIL-53(Al) composite was adsorbed 82.3% MB in an identical solution. In the case of MO, 10 mg of pristine MIL-53(Al) achieved 27.8 and 53.6% MO removal from 10 mg/L of MO solution, while [BMIM][PF6]/MIL-53(Al) composite removed 61.4 and 99.2% within 5 min and 3 h, respectively. Moreover, upon [BMIM][PF6] incorporation, the maximum MB and MO adsorption capacities of the pristine MOF were increased from 84.5 to 44 mg/g to 204.9 to 60 mg/g, respectively. The adsorption of dyes in pristine MIL-53(Al) and [BMIM][PF6]/MIL-53(Al) followed a pseudo-second-order kinetic model and a Langmuir isotherm model. In a mixture of both dyes, the IL/MOF composite showed a doubled MB selectivity after the IL incorporation. The composite was successfully regenerated at least two times after its use in water purification to remove MB, MO, and their mixtures. Infrared (IR) spectra indicated that the MB/MO adsorption occurs on [BMIM][PF6]/MIL-53(Al) by electrostatic interactions, hydrogen bonding, and π-π interactions. These results showed that [BMIM][PF6]/MIL-53(Al) composite is a highly promising material for efficient water purification.

MIL-53(Al) as a Versatile Platform for Ionic-Liquid/MOF Composites to Enhance CO2 Selectivity over CH4 and N2.

Five different imidazolium-based ionic liquids (ILs) were incorporated into a metal-organic framework (MOF), MIL-53(Al), to investigate the effect of IL incorporation on the CO2 separation performance of MIL-53(Al). CO2 , CH4 , and N2 adsorption isotherms of the IL/MIL-53(Al) composites and pristine MIL-53(Al) were measured to evaluate the effect of the ILs on the CO2 /CH4 and CO2 /N2 selectivities of the MOF. Of the composite materials that were tested, [BMIM][PF6 ]/MIL-53(Al) exhibited the largest increase in CO2 /CH4 selectivity, 2.8-times higher than that of pristine MIL-53(Al), whilst [BMIM][MeSO4 ]/MIL-53(Al) exhibited the largest increase in CO2 /N2 selectivity, 3.3-times higher than that of pristine MIL-53(Al). A comparison of the CO2 separation potentials of the IL/MOF composites showed that the [BMIM][BF4 ]- and [BMIM][PF6 ]-incorporated MIL-53(Al) composites both showed enhanced CO2 /N2 and CO2 /CH4 selectivities at pressures of 1-5 bar compared to composites of CuBTC and ZIF-8 with the same ILs. These results demonstrate that MIL-53(Al) is a versatile platform for IL/MOF composites and could help to guide the rational design of new composites for target gas-separation applications.

Improving CO2 Separation Performance of MIL-53(Al) by Incorporating 1-n-Butyl-3-Methylimidazolium Methyl Sulfate.

1-n-Butyl-3-methylimidazolium methyl sulfate is incorporated into MIL-53(Al). Detailed characterization is done by X-ray fluorescence, Brunauer-Emmett-Teller surface area, scanning electron microscopy, X-ray diffraction, Fourier-transform infrared spectroscopy, and thermogravimetric analysis. Results show that ionic liquid (IL) interacts directly with the framework, significantly modifying the electronic environment of MIL-53(Al). Based on the volumetric gas adsorption measurements, CO2, CH4, and N2 adsorption capacities decreased from 112.0, 46.4, and 19.6 cc (STP) gMIL-53(Al) -1 to 42.2, 13.0, and 4.3 cc (STP) gMIL-53(Al) -1 at 5 bar, respectively, upon IL incorporation. Data show that this postsynthesis modification leads to more than two and threefold increase in the ideal selectivity for CO2 over CH4 and N2 separations, respectively, as compared with pristine MIL-53(Al). The isosteric heat of adsorption (Qst) values show that IL incorporation increases CO2 affinity and decreases CH4 and N2 affinities. Cycling adsorption-desorption measurements show that the composite could be regenerated with almost no decrease in the CO2 adsorption capacity for six cycles and confirm the lack of any significant IL leaching. The results offer MIL-53(Al) as an excellent platform for the development of a new class of IL/MOF composites with exceptional performance for CO2 separation.

Relationship between mean platelet volume, platelet distribution width, plateletcrit and varicocele.

Increases in platelet count and platelet indices such as mean platelet volume (MPV), platelet distribution width (RDW) and plateletcrit (PCT) have been reported in a wide range of pathological settings. The aetiology of varicocele, a vascular disease, is poorly defined. In this study, we aimed to examine the relationship between varicocele, platelet count and a series of platelet indices. A total of 69 patients with varicocele and 56 patients without varicocele were enrolled in the study. Patient sperm parameters, platelet, MPV, PDW and PCT values were analysed. There were semen abnormalities in 37 (53.6%) patients in the varicocele group and 19 (33.9%) patients in nonvaricocele group (P < 0.05). There was no significant difference in platelet count or platelet indices (MPV, PDW and PCT) between the patients with and without varicocele (P < 0.05). There was no statistically significant difference in platelet count or MPV, PDW and PCT between patients with varicocele and the control subjects.

Squamous cell carcinoma arising from teratoma of the ovary: magnetic resonance, computed tomography, and pathological findings.

In the present case report, the authors investigated the clinicopathological characteristics of squamous cell carcinoma (SCC) arising from teratoma of the ovary and intended to report their clinical experience. Malignant transformation of ovarian teratoma is a quite rare condition with SCC observed to be the most common form of transformation. The present case was a 43-year-old female patient and her clinical presentation was abdominal pain, abdominal distension, and abdominal mass sensation. The patient underwent ultrasonography. After detection of a mass, magnetic resonance imaging (MRI) was performed. Surgery was performed on the patient and the pathological report revealed SCC arising from teratoma. The patient was evaluated retrospectively in terms of demographic characteristics, MRI, surgical findings, and prognosis.