52 research outputs found

    Ab initio and force field investigations of physical hydrogen adsorption in Zeolitic Imidazole Frameworks

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    Recent theoretical calculations and experiments have considered that metal-organic frameworks are promising for storing molecular hydrogen (H2). Optimizing the geometry and the interaction energy of storing for enormous H2 storage is of great current interest. In this work, we used specific category of MOFs, Zeolitic Imidazole Frameworks (ZIFs). We carried out calculations through high-accuracy electronic structure calculations (MP2, CCSD and CCSD(T)) levels of theory, with controlled errors. Also we established and calibrated a computational protocol for accurately predicting the binding energy and structure of weakly bound complexes. Then, we applied the protocol to a number of models for metal-organic frameworks. For example, we have built many systems of noncovalently bound complexes [H2…benzene, H2….imidazole, CO…. imidazole, N2… imidazole, NH3…imidazole and H2O …imidazole] and we have optimized geometries of these systems through calculating numerical gradients at MP2/CP level and LMP2 level of theory and extrapolated from aug-cc-PVTZ and aug-cc-PVQZ basis set to evaluate the binding energy by using Hobza's scheme to obtain correct interaction energies. We found that NH3 and H2O with imidazole prefer to form hydrogen bonds rather than physical adsorption (London dispersion force). Also, the perpendicular position of hydrogen has the lowest potential energy surface, while the parallel hydrogen position has the highest potential energy surface. We have confirmed that by using a high level of basis set at MP2 such as ccpVXZ (x= Q, 5, 6) and aug-cc-pVXZ (x=D, T, Q, 5, 6), and by using the same basis sets at CCSD and CCSD(T) as the high level of theory. Also, it is clear from these results that the binding energies are sensitive to improvement of the size of basis sets. In terms of applying Hobza's scheme to obtain correct interaction energies, we found that this scheme CCSD(T)/ [34] = MP2/ [34] + (CCSD(T)/ [23] – MP2 [23]) achieved the highest accurate of interaction energy for CO...imidazole. On the other hand, this scheme CCSD(T)/ [34] = MP2/ [34] + [CCSD(T)/AVDZ– MP2/AVDZ] produced the highest accurate of interaction energy for H2...imi, N2…imi and H2…Benzene. Regarding to Basis Set Superposition Error (BSSE) and counterpoise examination (CP), Ab initio and Force field investigations of physical hydrogen adsorption in Zeolitic Imidazole Frameworks we found that the MP2/CP and LMP2 methods yield very similar results at the basis set limit and the convergence of MP2 and LMP2 with increasing size of basis sets is different since the BSSE in LMP2 is reduced. Furthermore, we found that the extrapolation to the CBS limit cannot offer an alternative to the counterpoise correction where the differences in the values of bending energies are large so we need to use both techniques together to overcome the BSSE problem. Then to confirm our result regard to the potential energy surface, we calculated corresponding potential energy surfaces using several popular force fields potential, and compare critically with best ab initio results, where we focused on the adsorption of H2 on imidazole as the organic linker in ZIFs. We carried out ab initio calculations at the MP2/CCSD(T) levels with different basis sets, basis set extrapolation and Lennard-Jones potential for the three directions X, Y and Z for 294 positions of H2. Also, we have fitted ab initio binding energy at the MP2/CCSD(T) levels with different basis set and basis set extrapolation to Lennard-Jones (12-6 LJ) binding energy by applying the nonlinear least squares method. Then we estimated the fitted binding energy using Hobza’s schemes to reduce the errors. We found that the 12-6 LJ formula produced unreasonable fit for ab initio calculated potential energy surface PES, for both the equilibrium and attractive regions, to improve this fitting, we found the good fit is only achieved by the exponential formula of repulsion region. It is hoped that this study could facilitate the search for a “good” application to store the H2 molecule conveniently and safely

    Global, regional, and national burden of disorders affecting the nervous system, 1990–2021: a systematic analysis for the Global Burden of Disease Study 2021

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    BackgroundDisorders affecting the nervous system are diverse and include neurodevelopmental disorders, late-life neurodegeneration, and newly emergent conditions, such as cognitive impairment following COVID-19. Previous publications from the Global Burden of Disease, Injuries, and Risk Factor Study estimated the burden of 15 neurological conditions in 2015 and 2016, but these analyses did not include neurodevelopmental disorders, as defined by the International Classification of Diseases (ICD)-11, or a subset of cases of congenital, neonatal, and infectious conditions that cause neurological damage. Here, we estimate nervous system health loss caused by 37 unique conditions and their associated risk factors globally, regionally, and nationally from 1990 to 2021.MethodsWe estimated mortality, prevalence, years lived with disability (YLDs), years of life lost (YLLs), and disability-adjusted life-years (DALYs), with corresponding 95% uncertainty intervals (UIs), by age and sex in 204 countries and territories, from 1990 to 2021. We included morbidity and deaths due to neurological conditions, for which health loss is directly due to damage to the CNS or peripheral nervous system. We also isolated neurological health loss from conditions for which nervous system morbidity is a consequence, but not the primary feature, including a subset of congenital conditions (ie, chromosomal anomalies and congenital birth defects), neonatal conditions (ie, jaundice, preterm birth, and sepsis), infectious diseases (ie, COVID-19, cystic echinococcosis, malaria, syphilis, and Zika virus disease), and diabetic neuropathy. By conducting a sequela-level analysis of the health outcomes for these conditions, only cases where nervous system damage occurred were included, and YLDs were recalculated to isolate the non-fatal burden directly attributable to nervous system health loss. A comorbidity correction was used to calculate total prevalence of all conditions that affect the nervous system combined.FindingsGlobally, the 37 conditions affecting the nervous system were collectively ranked as the leading group cause of DALYs in 2021 (443 million, 95% UI 378–521), affecting 3·40 billion (3·20–3·62) individuals (43·1%, 40·5–45·9 of the global population); global DALY counts attributed to these conditions increased by 18·2% (8·7–26·7) between 1990 and 2021. Age-standardised rates of deaths per 100 000 people attributed to these conditions decreased from 1990 to 2021 by 33·6% (27·6–38·8), and age-standardised rates of DALYs attributed to these conditions decreased by 27·0% (21·5–32·4). Age-standardised prevalence was almost stable, with a change of 1·5% (0·7–2·4). The ten conditions with the highest age-standardised DALYs in 2021 were stroke, neonatal encephalopathy, migraine, Alzheimer's disease and other dementias, diabetic neuropathy, meningitis, epilepsy, neurological complications due to preterm birth, autism spectrum disorder, and nervous system cancer.InterpretationAs the leading cause of overall disease burden in the world, with increasing global DALY counts, effective prevention, treatment, and rehabilitation strategies for disorders affecting the nervous system are needed

    Effect of angiotensin-converting enzyme inhibitor and angiotensin receptor blocker initiation on organ support-free days in patients hospitalized with COVID-19

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    IMPORTANCE Overactivation of the renin-angiotensin system (RAS) may contribute to poor clinical outcomes in patients with COVID-19. Objective To determine whether angiotensin-converting enzyme (ACE) inhibitor or angiotensin receptor blocker (ARB) initiation improves outcomes in patients hospitalized for COVID-19. DESIGN, SETTING, AND PARTICIPANTS In an ongoing, adaptive platform randomized clinical trial, 721 critically ill and 58 non–critically ill hospitalized adults were randomized to receive an RAS inhibitor or control between March 16, 2021, and February 25, 2022, at 69 sites in 7 countries (final follow-up on June 1, 2022). INTERVENTIONS Patients were randomized to receive open-label initiation of an ACE inhibitor (n = 257), ARB (n = 248), ARB in combination with DMX-200 (a chemokine receptor-2 inhibitor; n = 10), or no RAS inhibitor (control; n = 264) for up to 10 days. MAIN OUTCOMES AND MEASURES The primary outcome was organ support–free days, a composite of hospital survival and days alive without cardiovascular or respiratory organ support through 21 days. The primary analysis was a bayesian cumulative logistic model. Odds ratios (ORs) greater than 1 represent improved outcomes. RESULTS On February 25, 2022, enrollment was discontinued due to safety concerns. Among 679 critically ill patients with available primary outcome data, the median age was 56 years and 239 participants (35.2%) were women. Median (IQR) organ support–free days among critically ill patients was 10 (–1 to 16) in the ACE inhibitor group (n = 231), 8 (–1 to 17) in the ARB group (n = 217), and 12 (0 to 17) in the control group (n = 231) (median adjusted odds ratios of 0.77 [95% bayesian credible interval, 0.58-1.06] for improvement for ACE inhibitor and 0.76 [95% credible interval, 0.56-1.05] for ARB compared with control). The posterior probabilities that ACE inhibitors and ARBs worsened organ support–free days compared with control were 94.9% and 95.4%, respectively. Hospital survival occurred in 166 of 231 critically ill participants (71.9%) in the ACE inhibitor group, 152 of 217 (70.0%) in the ARB group, and 182 of 231 (78.8%) in the control group (posterior probabilities that ACE inhibitor and ARB worsened hospital survival compared with control were 95.3% and 98.1%, respectively). CONCLUSIONS AND RELEVANCE In this trial, among critically ill adults with COVID-19, initiation of an ACE inhibitor or ARB did not improve, and likely worsened, clinical outcomes. TRIAL REGISTRATION ClinicalTrials.gov Identifier: NCT0273570

    Resummed Relativistic Dissipative Hydrodynamics

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    In this review, we present the motivation for using relativistic anisotropic hydrodynamics to study the physics of ultrarelativistic heavy-ion collisions. We then highlight the main ingredients of the 3+1D quasiparticle anisotropic hydrodynamics model including the underlying symmetry assumptions and present phenomenological comparisons with experimental data at different collision energies. These comparisons show that anisotropic hydrodynamics can describe many bulk observables of the quark-gluon plasma

    Resummed Relativistic Dissipative Hydrodynamics

    No full text
    In this review, we present the motivation for using relativistic anisotropic hydrodynamics to study the physics of ultrarelativistic heavy-ion collisions. We then highlight the main ingredients of the 3+1D quasiparticle anisotropic hydrodynamics model including the underlying symmetry assumptions and present phenomenological comparisons with experimental data at different collision energies. These comparisons show that anisotropic hydrodynamics can describe many bulk observables of the quark-gluon plasma

    Analysis of Codon Usage of Speech Gene FoxP2 among Animals

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    The protein-coding gene FoxP2 (fork head box protein P2) plays a major role in communication and evolutionary changes. The present study carried out a comprehensive codon usage bias analysis in the FoxP2 gene among a diverse group of animals including fishes, birds, reptiles, and mammals. We observed that in the genome of fishes for the FoxP2 gene, codons ending with C or G were most frequently used, while in birds, reptiles, and mammals, codons ending with T or A were most frequently used. A higher ENC value was observed for the FoxP2 gene indicating a lower CUB. Parity role two-bias plots suggested that apart from mutation pressure, other factors such as natural selection might have influenced the CUB. The frequency distribution of the ENC observed and ENC expected ratio revealed that mutation pressure plays a key role in the patterns of codon usage of FoxP2. Besides, correspondence analysis exposed the composition of the nucleobase under mutation bias affects the codon usage of the FoxP2 gene. However, neutrality plots revealed the major role of natural selection over mutation pressure in the CUB of FoxP2. In addition, the codon usage patterns for FoxP2 among the selected genomes suggested that nature has favored nearly all the synonymous codons for encoding the corresponding amino acid. The uniform usage of 12 synonymous codons for FoxP2 was observed among the species of birds. The amino acid usage frequency for FoxP2 revealed that the amino acids Leucine, Glutamine, and Serine were predominant over other amino acids among all the species of fishes, birds, reptiles, and mammals

    Quality of communication between dentists and dental laboratory technicians for fixed prosthodontics in Riyadh, Saudi Arabia

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    The fabrication of a clinically acceptable dental prosthesis requires proper communication between the dentist and the dental technician. Prosthodontic educators have been concerned with this interaction and communication. Fixed prosthodontics laboratories revealed that the technicians are often dissatisfied with the information provided in work authorizations. Objective: To evaluate the quality of communication between dentists and laboratory technicians via work authorizations for fixed prosthodontics in both governmental and private dental laboratories in Riyadh area from the technician’s perspective. Methods: A sample of 66 dental laboratories, including all government dental laboratories and a selected number of randomly chosen private dental laboratories from each district of Riyadh (40%), participated in the survey.A questionnaire was developed to include questions related to the following areas of work authorization: clarity and accuracy of instructions, patient information, type of prosthesis, choice of materials, design and shade of the prosthesis and type of porcelain glaze. The questionnaire was answered in a face-to-face interview by technicians who were qualified in fixed prosthetic work. Data were analyzed through parametric tests (T-test and one-way ANOVA) to identify significant values (P < 0.05). Results: This survey showed a lack of communication between dentists and dental laboratories regarding the following: marginal design, pontic design, staining diagram, type of porcelain and glaze needed for the prosthesis. Significant differences were observed between the government and private dental laboratories. There was a greater lack of communication between the dentists and government laboratory technicians in Riyadh.There was no statistically significant difference between private laboratories of different areas in Riyadh city (P < 0.05). Conclusion: The quality of communication between dentists and dental technicians in Riyadh can sometimes be inadequate, and governmental laboratories have a lower level of communication. Keywords: Dentist, Dental technician, Fixed prosthodontics, Communication, Work authorization for
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