Objective: This study seeks to evaluate the efficacy and practicality of the molecular method, compared to the standard microbiological techniques for diagnosing fungal keratitis (FK). Methods: Patients with eye findings suspected of FK were enrolled for cornea sampling. Scrapings from the affected areas of the infected corneas were obtained and were divided into two parts: one for smears and cultures, and the other for nested PCR analysis. Results: Of the 38 eyes, 28 were judged to have fungal infections based on clinical and positive findings in the culture, smear and responses to antifungal treatment. Potassium hydroxide, Gram staining, culture and nested PCR results (either positive or negative) matched in 76.3, 42.1, 68.4 and 81.6%, respectively. Conclusion: PCR is a sensitive method but due to the lack of sophisticated facilities in routine laboratory procedures, it can serve only complementarily and cannot replace conventional methods.

A simplified model is applied for the prediction of gas/solid adsorption isotherms of pure gases (i.e., CO 2 , N 2 , SO 2) on the metal-organic framework Mg-MOF-74, based on periodic Density Functional Theory (DFT) calculations and a dual-site Langmuir approach (DFT/DSL), using a mean-field approximation for the inclusion of the lateral interactions. This model not only provides reliable adsorption isotherms (P ≤ 1 atm, 293 ≤ T ≤ 373 K) but also isosteric heats of adsorption in good agreement with both available experimental data and previous more refined models. Moreover, an extension of this model is used to study the effect of SO 2 as an impurity in the efficiency of adsorption and desorption processes of some post-combustion gas mixtures. It is shown that a very low concentration of SO 2 is enough to poison Mg-MOF-74 structure. Moreover, different swing adsorption techniques at different working conditions are analysed to reduce the impact of SO 2 poisoning in CO 2 separation.

We discuss the applicability of the naturally occurring compound Ferrous Oxalate Dihydrate (FOD) (FeC2O4·2H2O) as an anode material in Li-ion batteries. Using first-principles modeling, we evaluate the electrochemical activity of FOD and demonstrate how its structural water content affects the intercalation reaction and contributes to its performance. We show that both Li0 and Li+ intercalation in FOD yields similar results. Our analysis indicates that fully dehydrated ferrous oxalate is a more promising anodic material with higher electrochemical stability: it carries 20% higher theoretical Li storage capacity and a lower voltage (0.68 V at the PBE/cc-pVDZ level), compared to its hydrated (2.29 V) or partially hydrated (1.43 V) counterparts.

Using a combination of quantum chemistry and cluster size distribution dynamics, we study the heterogeneous nucleation of n -butanol and water onto sodium chloride (NaCl) 10 seeds at different butanol saturation ratios and relative humidities. We also investigate how the heterogeneous nucleation of butanol is affected by the seed size through comparing (NaCl) 5 , (NaCl) 10 , and (NaCl) 25 seeds and by seed electrical charge through comparing (Na 10 Cl 9 ) + , (NaCl) 10 , and (Na 9 Cl 10 ) − seeds. Butanol is a common working fluid for condensation particle counters used in atmospheric aerosol studies, and NaCl seeds are frequently used for calibration purposes and as model systems, for example, sea spray aerosol. In general, our simulations reproduce the experimentally observed trends for the NaCl–BuOH–H 2 O system, such as the increase of nucleation rate with relative humidity and with temperature (at constant supersaturation of butanol). Our results also provide molecular-level insights into the vapor–seed interactions driving the first steps of the heterogeneous nucleation process. The main purpose of this work is to show that theoretical studies can provide molecular understanding of initial steps of heterogeneous nucleation and that it is possible to find cost-effective yet accurate-enough combinations of methods for configurational sampling and energy evaluation to successfully model heterogeneous nucleation of multicomponent systems. In the future, we anticipate that such simulations can also be extended to chemically more complex seeds.

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Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), which causes coronavirus disease 2019 (COVID-19), is a new virus that emerged in China and immediately spread around the world. Evidence has been documented that the immune system is impressively involved in the pathogenesis of this disease, especially in causing inflammation. One of the important components of the immune system is the complement system whose increased activity has been shown in inflammatory diseases and consequently damage caused by the activity of its components. In the present study, serum levels of C3 and C4 factors as well as the activity level of complement system in the classical pathway were measured by CH50 test in patients with SARS-CoV-2. Participants in the study consisted of 53 hospitalized patients whose real-time PCR test was positive for SARS-CoV-2. The mean age of these patients was 42.06 ± 18.7 years, including 40% women and 60% men. The most common symptoms in these patients were cough (70%), fever (59%), dyspnea (53%) and chills (53%), respectively. Analysis of biochemical and hematological test results revealed that 26 (49%) patients had lymphopenia, 34 (64%) patients were positive for C-reactive protein (CRP) and 26 (49%) patients had ESR and LDH levels significantly higher than normal. In addition, 27 patients (51%) had vitamin D deficiency. The mean CH50 activity level in COVID-19 patients was significantly reduced compared to healthy individuals (84.9 versus 169.9 U/ml, p = < 0.0001). Comparison of the mean CH50 activity levels between different subgroups of patients indicated that COVID-19 patients with decreased peripheral blood lymphocyte count and positive CRP had a significant increase in activity compared to the other groups ( p = 0.0002). The serum levels of C3 and C4 factors had no significant change between patients and healthy individuals. Conclusion: The activity level of complement system in the classical pathway decreases in COVID-19 patients compared to healthy individuals, due to increased activity of complement system factors in these patients.