Constrained and Open Mesoporosity in Polypropylene Cracking: Insight From Spectroscopic Investigations of Acidity, Diffusion, and Activity.

The outcome of the demetalation process of zeolites depends on applied treatment conditions and can lead to the formation of either open or constrained mesopores. The quaternary ammonium cations as pore-directing agents during desilication are responsible for developing constrained mesoporosity with bottleneck entrances. However, higher mesopore surface area and higher accessibility of acid sites are often found for the hierarchical zeolites with constrained mesopores. This is followed by better catalytic activity in the cracking of vacuum gas oil and polymers. For desilication with pure NaOH, a realumination process is observed and an additional acid-wash step is required to reach their full catalytic potential. Thus, this study aims to analyze the acidic and catalytic properties of hierarchical ZSM-5 zeolites of different mesoporosity types employing in situ and operando FT-IR spectroscopic evaluation of polypropylene cracking. The suitability of constrained mesoporosity is studied by assessing the neopentane diffusion in kinetic adsorption, Monte Carlo calculations, and rapid scan FT-IR spectroscopic measurement analyzed by Crank solution for diffusion. The FT-IR spectroscopic results of in situ and operando studies are supported by two-dimensional correlation analysis, allowing to establish the direction of changes seen on spectra and their order.

Obsession with Covid-19 in Peruvian police and armed forces: Validation of the obsession with Covid-19 Scale in Spanish using SEM and IRT models.

The study evaluated the psychometric properties of the Spanish version of the Obsession with COVID-19 Scale (OCS) in 214 police and members of the armed forces (Mage = 29.33 years, SD = 11.28). The one-dimensionality and satisfactory reliability of OCS were confirmed with confirmatory factor analysis, Item Response Theory analysis, Cronbach's alpha, and McDonald's omega. The scale is useful for identifying individuals with low levels of persistent and disturbing thoughts about COVID-19. COVID-19 obsession was associated with COVID-19 fear, anxiety, and depression. The OCS is suitable for investigating the psychological impact of COVID-19 on members of the police and armed forces.

Multiscale exploration of hydrocarbon adsorption and hopping through ZSM-5 channels - from Monte Carlo modelling to experiment.

In this article the results of statistical MC modelling corroborated by the FT-IR spectroscopy and gravimetric adsorption studies of low aliphatic hydrocarbons in ZSM-5 (Si/Al = 28 or silicalite) are presented. The extension of the existing Dubbeldam's forcefield towards inclusion of the finite aluminium-containing zeolites is proposed and its applicability is verified experimentally for the sorption of linear and branched hydrocarbons. The FT-IR spectroscopy applicability to follow the kinetics of small hydrocarbon adsorption has been successfully verified by the application of the Crank solution for diffusion to spectroscopy derived results.

Cobalt(II) Bipyrazolate Metal-Organic Frameworks as Heterogeneous Catalysts in Cumene Aerobic Oxidation: A Tag-Dependent Selectivity.

Three metal-organic frameworks with the general formula Co(BPZX) (BPZX2- = 3-X-4,4'-bipyrazolate, X = H, NH2, NO2) constructed with ligands having different functional groups on the same skeleton have been employed as heterogeneous catalysts for aerobic liquid-phase oxidation of cumene with O2 as oxidant. O2 adsorption isotherms collected at pO2 = 1 atm and T = 195 and 273 K have cast light on the relative affinity of these catalysts for dioxygen. The highest gas uptake at 195 K is found for Co(BPZ) (3.2 mmol/g (10.1 wt % O2)), in line with its highest BET specific surface area (926 m2/g) in comparison with those of Co(BPZNH2) (317 m2/g) and Co(BPZNO2) (645 m2/g). The O2 isosteric heat of adsorption (Qst) trend follows the order Co(BPZ) > Co(BPZNH2) > Co(BPZNO2). Interestingly, the selectivity in the cumene oxidation products was found to be dependent on the tag present in the catalyst linker: while cumene hydroperoxide (CHP) is the main product obtained with Co(BPZ) (84% selectivity to CHP after 7 h, pO2 = 4 bar, and T = 363 K), further oxidation to 2-phenyl-2-propanol (PP) is observed in the presence of Co(BPZNH2) as the catalyst (69% selectivity to PP under the same experimental conditions).

Improvement of quality of life (QOL) between 1 and 3-4 years after traumatic brain injury (TBI) in ICU patients.

BACKGROUND: Evaluation of changes in quality of life (QOL) in ICU patients several years after traumatic brain injury (TBI) is not well documented. METHODS: A prospective cohort study was conducted in all patients with TBI admitted between 2004 and 2008 to the ICU of Regional Hospital of Malaga (Spain). Functional status was evaluated by Glasgow Outcome Scale (GOS) and QOL by PAECC (Project for the Epidemiologic Analysis of Critical Care patients) questionnaire between 0 (normal QOL) to 29 points (worst QOL). RESULTS: A total of 531 patients. Median(Quartile1,Quartile 3) age: 35 (22, 56) years. After 3-4 years, 175 died (33%). Survivor QOL was deteriorated (median total PAECC score: 5 (0, 11) points) although 75.76% of patients who survived showed good functional situation (GOS normal or mild dysfunction). An improvement in QOL scores between 1 and 3-4 years was observed (median PAECC score differences between 3-4 years and 1 year: - 1(- 4, 0) points). QOL score improved during this interval of time: 62.6% of patients. Change in QOL was related by multivariate analysis to admission cranial-computed tomography scan (Marshall's classification), age, and Injury Severity Score (ISS), with the biggest improvement seen in younger patients and with more severe ISS. Basic physiological activities were maintained in the majority of patients. Subjective aspects and working activities improved between 1 and 3-4 years but with a high proportion still impaired in these items after 3-4 years. CONCLUSIONS: ICU patients with TBI after 1 year show improvement in QOL between 1 and 3-4 years, with the biggest improvement in QOL seen in younger patients and in those with more severe ISS.

Preparation of Continuous Highly Hydrophobic Pure Silica ITQ-29 Zeolite Layers on Alumina Supports.

The preparation of continuous layers of highly hydrophobic pure silica ITQ-29 zeolite, potentially applicable as hydrophobic membranes for separation of molecules based on their polarity, has been investigated. Continuous layers of intergrown ITQ-29 zeolite crystals were successfully grown on porous alumina supports by optimization of the synthesis conditions, such as the appropriate selection of the seeds, the procedure for the gel preparation, and the calcination conditions. This resulted in the formation of all silica ITQ-29 zeolite layers without the presence of germanium required in previously reported ITQ-29 membranes, with the subsequent improvement in quality and stability, as verified by the absence of cracks after calcination. We have proved that the incorporation of aluminum from the support into the zeolite layer does not occur, neither during the secondary growth nor through migration of aluminum species during calcination.

Solvent-Free Synthesis of ZIFs: A Route toward the Elusive Fe(II) Analogue of ZIF-8.

Herein we report the synthesis of an elusive metal-organic framework, the iron(II) analogue of ZIF-8 with the formula Fe(2-methylimidazolate)2, here denoted as MUV-3. The preparation of this highly interesting porous material, inaccessible by common synthetic procedures, occurs in a solvent-free reaction upon addition of an easily detachable template molecule, yielding single crystals of MUV-3. This methodology can be extended to other metals and imidazolate derivatives, allowing the preparation of ZIF-8, ZIF-67, and the unprecedented iron(II) ZIFs Fe(2-ethylimidazolate)2 and Fe(2-methylbenzimidazolate)2. The different performance of MUV-3 toward NO sorption, in comparison to ZIF-8, results from the chemisorption of NO molecules, which also causes a gate-opening behavior. Finally, the controlled pyrolysis of MUV-3 results in a N-doped graphitic nanocomposite that exhibits extraordinary performance for the oxygen evolution reaction (OER), with low overpotential at different current densities (316 mV at 10 mA cm-2), low Tafel slope (37 mV per decade), high maximum current density (710 mA cm-2 at 2.0 V vs RHE), and great durability (15 h).

Critical Role of Dynamic Flexibility in Ge-Containing Zeolites: Impact on Diffusion.

Incorporation of germanium in zeolites is well known to confer static flexibility to their framework, by stabilizing the formation of small rings. In this work, we show that the flexibility associated to Ge atoms in zeolites goes beyond this static effect, manifesting also a clear dynamic nature, in the sense that it leads to enhanced molecular diffusion. Our study combines experimental and theoretical methods providing evidence for this effect, which has not been described previously, as well as a rationalization for it, based on atomistic grounds. We have used both pure-silica and silico-germanate ITQ-29 (LTA topology) zeolites as a case study. Based on our simulations, we identify the flexibility associated to the pore breathing-like behavior induced by the Ge atoms, as the key factor leading to the enhanced diffusion observed experimentally in Ge-containing zeolites.

Relationship between quality-of-life after 1-year follow-up and severity of traumatic brain injury assessed by computerized tomography.

PURPOSE: This paper studies the relationship between computed tomography (CT) scan on admission, according to Marshall's tomographic classification, and quality-of-life (QoL) after 1 year in patients admitted to the Intensive Care Unit (ICU) with traumatic brain injury (TBI). METHODS: This study used validated scales including the Glasgow Outcome Scale and the PAECC (Project for the Epidemiologic Analysis of Critical Care Patients) QoL questionnaire. RESULTS: We enrolled 531 patients. After 1 year, 171 patients (32.2%) had died (missing data = 6.6%). Good recovery was seen in 22.7% of the patients, while 20% presented moderate disability. The PAECC score after 1 year was 9.43 ± 8.72 points (high deterioration). Patients with diffuse injury I had a mean of 5.08 points vs 7.82 in those with diffuse injury II, 11.76 in those with diffuse injury III and 19.29 in those with diffuse injury IV (p < 0.001). Multivariate analysis found that QoL after 1 year was associated with CT Marshall classification, depth of coma, age, length of stay, spinal injury and tracheostomy. CONCLUSIONS: Patients with TBI had a high mortality rate 1 year after admission, deterioration in QoL and significant impairment of functional status, although more than 40% were normal or self-sufficient. QoL after 1 year was strongly related to cranial CT findings on admission.

Longitudinal analysis of maternal serum Follistatin concentration in normal pregnancy and preeclampsia.

OBJECTIVE: Follistatin (FST) is a regulator of the biological activity of activin A (Act A), binding and blocking it, which could contribute to the modulation of its pro-inflammatory activity during pregnancy. We sought to investigate, in this nested case-control study, FST serum levels during normal pregnancy and correlate it with the FST profile in preeclamptic pregnant women, normal pregnant women followed 3 months postpartum and eumenorrheic nonpregnant women throughout the menstrual cycle. SUBJECTS AND METHODS: Follistatin serum levels determined by ELISA, biochemical and anthropometric variables were measured in normal pregnant (n = 28) and preeclamptic (n = 20) women during three periods of gestation. In addition, FST serum levels were measured in a subset of normal pregnant women (n = 13) followed 3 months postpartum and in eumenorrheic nonpregnant women (n = 20) during the follicular and luteal phases of the menstrual cycle. RESULTS: Follistatin serum levels in the eumenorrheic nonpregnant and postpartum group were significantly lower when compared to levels throughout gestation (P < 0·01). Serum FST levels increased in each period of pregnancy analysed, being significantly higher towards the end of gestation (P < 0·01). FST levels were lower in late pregnancy in preeclamptic women compared to normal pregnant women (P < 0·05). Finally, FST levels were higher in the luteal phase when compared with the follicular phase of the menstrual cycle (P < 0·05). CONCLUSIONS: These analyses would permit the consideration that changes in FST levels during pregnancy contribute to the control of the Act A system.

Stereochemically-aware bioactivity descriptors for uncharacterized chemical compounds.

Stereochemistry plays a fundamental role in pharmacology. Here, we systematically investigate the relationship between stereoisomerism and bioactivity on over 1 M compounds, finding that a very significant fraction (~ 40%) of spatial isomer pairs show, to some extent, distinct bioactivities. We then use the 3D representation of these molecules to train a collection of deep neural networks (Signaturizers3D) to generate bioactivity descriptors associated to small molecules, that capture their effects at increasing levels of biological complexity (i.e. from protein targets to clinical outcomes). Further, we assess the ability of the descriptors to distinguish between stereoisomers and to recapitulate their different target binding profiles. Overall, we show how these new stereochemically-aware descriptors provide an even more faithful description of complex small molecule bioactivity properties, capturing key differences in the activity of stereoisomers.Scientific contributionWe systematically assess the relationship between stereoisomerism and bioactivity on a large scale, focusing on compound-target binding events, and use our findings to train novel deep learning models to generate stereochemically-aware bioactivity signatures for any compound of interest.

Synthesis of a novel zeolite through a pressure-induced reconstructive phase transition process.

The first pressure-induced solid-phase synthesis of a zeolite has been found through compression of a common zeolite, ITQ-29 (see scheme, Si yellow, O red). The new microporous structure, ITQ-50, has a unique structure and improved performance for propene/propane separation with respect the parent material ITQ-29.

Validation of the De Jong Gierveld Loneliness Scale in Peruvian old adults: a study based on SEM and IRT multidimensional models.

Loneliness is a public health problem. Its assessment is important to identify older adults who experience greater loneliness and appropriate interventions can be carried out. The De Jong Gierveld Solitude Scale (DJGLS) is one of the most widely used, at least in the European context, to measure loneliness. Although the Spanish version of the DJGLS has shown reliability and validity in Spanish samples of older adults, there is no evidence of adequacy in the Latin American context. Therefore, this study aims to evaluate the psychometric properties of the DJGLS in Peruvian older adults. Specifically, factorial validity, internal consistency and criterion-related validity were studied, based on a double analytical perspective: Classical Test Theory (SEM models) and Item Response Theory. The participants were 235 Peruvian older adults with ages ranging from 61 to 91 years old (Mean = 72.69, SD = 6.68) that assisted to Centers for the Elderly in the city of Trujillo, Peru. Together with the DJGLS, information from the three-item UCLA loneliness scale, Satisfaction with Life Scale, Brief Resilient Coping Scale and the Patient Health Questionnarie-2 was also gathered. The results support a one-dimensional structure of the DJGLS but with the presence of method effects associated to the negatively worded items. Additionally, the IRT multidimensional model applied also indicated the presence of a second dimension related to these negative items. Finally, other evidences of reliability and validity were adequate. In summary, the DJGLS may be considered a reliable and valid instrument to be used in the Peruvian (older adults) context.

High proton conductivity in a flexible, cross-linked, ultramicroporous magnesium tetraphosphonate hybrid framework.

Multifunctional materials, especially those combining two or more properties of interest, are attracting immense attention due to their potential applications. MOFs, metal organic frameworks, can be regarded as multifunctional materials if they show another useful property in addition to the adsorption behavior. Here, we report a new multifunctional light hybrid, MgH(6)ODTMP·2H(2)O(DMF)(0.5) (1), which has been synthesized using the tetraphosphonic acid H(8)ODTMP, octamethylenediamine-N,N,N',N'-tetrakis(methylenephosphonic acid), by high-throughput methodology. Its crystal structure, solved by Patterson-function direct methods from synchrotron powder X-ray diffraction, was characterized by a 3D pillared open framework containing cross-linked 1D channels filled with water and DMF. Upon H(2)O and DMF removal and subsequent rehydration, MgH(6)ODTMP·2H(2)O (2) and MgH(6)ODTMP·6H(2)O (3) can be formed. These processes take place through crystalline-quasi-amorphous-crystalline transformations, during which the integrity of the framework is maintained. A water adsorption study, at constant temperature, showed that this magnesium tetraphosphonate hybrid reversibly equilibrates its lattice water content as a function of the water partial pressure. Combination of the structural study and gas adsorption characterization (N(2), CO(2), and CH(4)) indicates an ultramicroporous framework. High-pressure CO(2) adsorption data are also reported. Finally, impedance data indicates that 3 has high proton conductivity σ = 1.6 × 10(-3) S cm(-1) at T = 292 K at ~100% relative humidity with an activation energy of 0.31 eV.

[Assessment of electronic medical records. Relationship between process indicators measured using electronic records and intermediate health outcomes in patients with hypertension]. / Evaluación sobre historia clínica electrónica. Asociación entre indicadores de proceso medidos sobre historia electrónica y resultados intermedios en salud, en pacientes con hipertensión.

OBJECTIVE: To study relationship between institutional process indicators (measured using electronic records) and intermediate outcomes of patients with hypertension. DESIGN: Cross-sectional epidemiological study. SETTING: Primary Care Health District 1. Madrid. 2010. PATIENTS: All patients with hypertension. n=80,306. MAIN MEASUREMENTS: Variables. Independent. Institutional process indicators. Dependent. Intermediate outcomes: blood pressure within target limits, LDL-cholesterol, tobacco and weight and detected complications. Confounding. Age, gender, co-morbidity, drugs and professional variables. RESULTS: The BP of 55.1% (SE 0.2%) of patients was within target limits. Bivariate analysis and multivariate logistic regression showed that the recording of some process indicators was associated with an increase in the probability to achieve targets in intermediate outcomes: smoking advice (OR: 1.69, 95% CI: 1.61 - 1.77), reviewing personal history (OR: 1.54, 95% CI:1.42-1.68), increase was less or biased: BP (OR: 1.19, 95% CI:1.14-1.25), sodium and potassium (OR: 1.14, 95% CI:1.09-1.19), BMI (OR 1.08, 95% CI:1.04-1.12); also diabetes, edema, and creatinine, but there was timing bias. The relationship between other indicators (those oriented to lifestyle, family history, classification, urine examination, reviewing of drug therapy, LDL, electrocardiogram and cardiac auscultation) and a higher probability to achieve targets was not found. CONCLUSIONS: In hypertension, some institutional process indicators measured on electronic records were associated with an increase in the probability to achieve targets in intermediate outcomes. No relationship was found between other indicators. This suggests maintaining process and outcome measurement, to include the impact of interventions, to prioritize improvements in process indicators that show low performance and high impact and to remove or to change process indicators where no relationship is found.

Measurement of coronaphobia in older adults: Validation of the Spanish version of the Coronavirus Anxiety Scale.

BACKGROUND AND OBJECTIVE: The Coronavirus Anxiety Scale (CAS) is an instrument that measures the severity of anxiety due to COVID-19 or coronaphobia. In the context of the COVID-19 pandemic, older adults are the most vulnerable age group; therefore, the aim of the study was to evaluate the psychometric properties of the CAS in this group. MATERIALS AND METHOD: 274 Peruvian older adults participated (Mage=67.86; SD=6.34, 64.6% women). In addition to the CAS, the 2-item Patient Health Questionnaire (PHQ-2), and 2-item Generalized Anxiety Disorder Scale (GAD-2) were applied. Confirmatory Factor Analysis (CFA) was used to assess the factor structure of the CAS and Item Response Theory was used to analyze item characteristics. A sequence of hierarchical variance models was used to evaluate the measurement invariance of the CAS according to age. To assess reliability, Cronbach's alpha coefficient (α) and the omega coefficient (ω) were used. The correlations between the CAS score and the scores of the PHQ-2 and GAD-2 scales were calculated with Pearson's correlation coefficient (r). RESULTS: The results of the CFA indicated that the unidimensional model of the CAS fitted the data adequately and showed very good reliability (α and ω≥.83). Likewise, all items provided high information and adequate discrimination, which allowed for better detection of average and high levels of coronaphobia in the older adult population. However, the CAS did not show evidence of being strictly invariant between older adults aged 60-65 years and 66-86 years. The CAS showed significant correlations with anxiety (r=.72; [95%CI: .66, .87] p<.01) and depression (r=.53; [95%CI: .43, .76] p<.01). CONCLUSION: The CAS in Spanish shows evidence of validity based on internal structure, convergent and divergent validity, as well as an adequate reliability estimate to assess coronaphobia in older adults. The CAS can be used to detect average and high levels of coronaphobia in the older adult population.

Assessment of Fear of COVID-19 in Older Adults: Validation of the Fear of COVID-19 Scale.

There is no information in Peru on the prevalence of mental health problems associated with COVID-19 in older adults. In this sense, the aim of the study was to gather evidence on the factor structure, criterion-related validity, and reliability of the Spanish version of the Fear of COVID-19 Scale (FCV-19S) in this population. The participants were 400 older adults (mean age = 68.04, SD = 6.41), who were administered the Fear of COVID-19 Scale, Revised Mental Health Inventory-5, Patient Health Questionnaire-2 items, and Generalized Anxiety Disorder Scale 2 items. Structural equation models were estimated, specifically confirmatory factor analysis (CFA), bifactor CFA, and structural models with latent variables (SEM). Internal consistency was estimated with composite reliability indexes (CRI) and omega coefficients. A bifactor model with both a general factor underlying all items plus a specific factor underlying items 1, 2, 4, and 5 representing the emotional response to COVID better represents the factor structure of the scale. This structure had adequate fit and good reliability, and additionally fear of COVID had a large effect on mental health. In general, women had more fear than men, having more information on COVID was associated to more fear, while having family or friends affected by COVID did not related to fear of the virus. The Spanish version of the Fear of COVID-19 Scale presents evidence of validity and reliability to assess fear of COVID-19 in the Peruvian older adult population.

Design and validation of a scale to measure worry for contagion of the COVID-19 (PRE-COVID-19). / Diseño y validación de una escala para medir la preocupación por el contagio de la COVID-19 (PRE-COVID-19).

OBJECTIVE: The increase in COVID-19 cases is generating fear and concern in society, which generates an emotional response that influences the adoption of health-related behaviors. The objective of the study is to design and validate the Scale of Worry for Contagion of COVID-19 (PRE-COVID-19). METHOD: The study had a descriptive cross-sectional design. The population were young people and adults who resided in the cities of Lima and Callao (Perú) during the declaration of the national health emergency due to the COVID-19 pandemic, during the period from March 16 to 27, 2020, who were recruited through a non-probability sample. The PRE-COVID-19, the WHO-Five Well-Being Index, the Generalized Anxiety Disorder Scale-2 and a single item were applied to measure the general perception of health. The scales were shared using a Google form through social networks. An internal consistency reliability analysis and structural equation models were performed, specifically confirmatory factor analysis. The recommendations of the Declaration of Helsinki and the principles that guide the ethical practice of online studies were followed. RESULTS: Eight hundred and sixteen young people and adults from Lima and Callao (200 men and 616 women; mean age 28.40, SD 7.10) participated. The results show a one-dimensional model with satisfactory goodness-of-fit indices: χ2 (9)=52.00; CFI=0.99; RMSEA=0.09 [0.07, 0.12]; WRMR=0.85. The λ of the model were higher than 0.50 and the reliability had an excellent value (ω=0.90). Likewise, the convergent and discriminant validity is evident between PRE-COVID-19 and measures of anxiety, well-being and self-reported health. CONCLUSION: The results indicate that the PRE-COVID-19 is a valid and reliable instrument to measure concern about the spread of COVID-19 and the emotional impact on people.