Decomposition Analysis Research Articles

Repurposing of drug candidates against Epstein-Barr virus: Virtual screening, docking computations, molecular dynamics, and quantum mechanical study.

Epstein-Barr virus (EBV) was the first tumor virus identified in humans, and it is mostly linked to lymphomas and cancers of epithelial cells. Nevertheless, there is no FDA-licensed drug feasible for this ubiquitous EBV viral contagion. EBNA1 (Epstein-Barr nuclear antigen 1) plays several roles in the replication and transcriptional of latent gene expression of the EBV, making it an attractive druggable target for the treatment of EBV-related malignancies. The present study targets EBV viral reactivation and upkeep by inhibiting EBNA1 utilizing a drug-repurposing strategy. To hunt novel EBNA1 inhibitors, a SuperDRUG2 database (> 4,600 pharmaceutical ingredients) was virtually screened utilizing docking computations. In accordance with the estimated docking scores, the most promising drug candidates then underwent MDS (molecular dynamics simulations). Besides, the MM-GBSA approach was applied to estimate the binding affinities between the identified drug candidates and EBNA1. On the basis of MM-GBSA//200 ns MDS, bezitramide (SD000308), glyburide (SD001170), glisentide (SD001159), and glimepiride (SD001156) unveiled greater binding affinities towards EBNA1 compared to KWG, a reference inhibitor, with ΔGbinding values of -44.3, -44.0, -41.7, -40.2, and -32.4 kcal/mol, respectively. Per-residue decomposition analysis demonstrated that LYS477, ASN519, and LYS586 significantly interacted with the identified drug candidates within the EBNA1 binding pocket. Post-dynamic analyses also demonstrated high constancy of the identified drug candidates in complex with EBNA1 throughout 200 ns MDS. Ultimately, electrostatic potential and frontier molecular orbitals analyses were performed to estimate the chemical reactivity of the identified EBNA1 inhibitors. Considering the current outcomes, this study would be an adequate linchpin for forthcoming research associated with the inhibition of EBNA1; however, experimental assays are required to inspect the efficiency of these candidates.

Disease burden of Parkinson's disease in Asia and its 34 countries and territories from 1990 to 2021: findings from the Global Burden of Disease Study 2021.

The increasing global population and aging have made Parkinson's disease (PD) a significant public health concern. Comprehensive evaluations of PD burden trends in Asian subregions and countries are lacking. This study investigated PD burden in Asia from 1990 to 2021, categorized by age, sex, and region. Data from the Global Burden of Diseases, Injuries, and Risk Factors Study (GBD) 2021 were analyzed to assess the incidence, prevalence, mortality, and disability-adjusted life years (DALYs) across five Asian subregions and 34 countries/territories, using join-point regression, decomposition analysis, frontier analysis, and Bayesian models to examine changes, influencing factors, and predict future trends. In 2021, the age-standardized PD incidence and prevalence in Asia were higher than the global average, particularly in East Asia (24.16 and 243.46/100,000, respectively). From 1990 to 2021, the incidence of PD in Asia rose by 198.01%, its prevalence rose by 284.35%, mortality rose by 111.27%, and DALY rose by 144.45%. Males consistently presented a greater PD burden than females did, with a growing sex gap over time. PD burden increased with age, especially among those aged 65 years and older. Population aging was the primary driver of new PD cases, and increasing etiological factors led to more patients. Inequalities in the PD burden have increased between high- and low-income areas, with low-income regions being more affected. By 2036, PD incidence is projected to increase in all subregions except the High-income Asia-Pacific region, with males experiencing a higher rate of increase. The PD burden in Asia has significantly increased over the past three decades, particularly in middle-aged and elderly males, middle- and low-SDI countries, and individuals already suffering from PD. The increasing incidence and aging population necessitate the reallocation of medical resources, improved chronic disease management systems, stronger public health interventions, and sustainable development efforts. Research into etiological factors, pathogenesis, early diagnosis, preventive interventions, and regional management is critical.

Poverty induced inequality in nutrition among children born during 2010-2021 in India.

Almost two-fifth of the children in India is stunted and among various factors, poverty differential in child undernutrition is the largest. Using the latest population-based survey of National Family Health Survey, 2015-16 and 2019-21 this paper examined the poverty induced inequality in child stunting across the sub-populations of India. A sample of 213,136 children aged between 0-5 years from NFHS fourth round and 98,222 children in the same age group from the NFHS fifth round constitute the study sample. The wealth index is used as the proxy of household's economic wellbeing and height-for-age (HAZ) z-score of a child is used to identify the stunting status of the child. Box plots are drawn to understand the distributional characteristics of the HAZ score for both the study sample. We calculate the Erreygers corrected concentration index and decomposed the concentration indices using Gonzalo-Almorox and Urbanos-Garrido method. During 2015-16, more than half of the children from the poorest wealth quintile were stunted (52%), compared to 22% among the children from richest wealth quintile. In 2015-16, stunting was as high as 65% among the children of mothers with low stature (height less than 145 cm) and from the poorest wealth quintile whereas, the prevalence was observed 56% from the same sub-population during 2019-21. Among various factors, the concentration index of stunting was observed highest among the children of 36-47 months (-0.28) followed by children of age 48-59 months (-0.27) and among the fully immunized children (-0.25). Similar to NFHS-4, NFHS-5 also shows a predominantly higher socio-economic inequality among 24+ months children and among the fully immunised children. Factors like child age, birth order and sanitation showed positive elasticity. Decomposition analysis of NFHS-4 data shows that due to uneven distribution of wealth, mother's education as a determinant of child stunting solely explained 33% of the overall inequality followed by improved access to sanitation (24%), mother's height (8%) and place of residence (5%). Similar to NFHS-4, NFHS-5 data also shows that mother's education, sanitation, mother's height and place of residence predominantly contributes to the overall wealth inequality in child stunting. In India, poverty differential in child undernutrition is acute among the different sub-population of children. And the concentration of stunted children is higher among the different sub-population with higher wealth poverty. Mother's education, improved sanitation and mother's height explained larger variation in the overall inequalities in child nutrition across India.

Origins of Narrowband Emission in Nitrogen/Carbonyl Multiresonance Thermally Activated Delayed Fluorescence Emitters: Steric Locks and Vibrational Coupling Effects.

The incorporation of tert-butyl groups and spiro-functionalization into C═O/N-embedded multiresonance thermally activated delayed fluorescence (MR-TADF) systems has yielded materials with superior narrowband emission and excellent color purity. To elucidate the mechanisms underlying the enhanced properties, we present a theoretical study of a series of fused nitrogen/carbonyl derivatives with narrower emission profiles. The key steric factors that contribute to narrowband emission were identified through energy decomposition analysis, induced by structural relaxation in states S0 and S1. Additionally, we achieved potential narrower-band and deep-blue emission by targeting the suppression of vibrational coupling effects. This work provides compelling evidence that a 1-tert-butyl substitution, acting as an end lock, offers minimal reorganization energy and optimal structural stability when combined with a fused lock. Furthermore, new compounds such as 1tBuCZQ and 1tBuDQAO have been identified as promising MR-TADF emitters, delivering ultranarrowband emission as high-quality organic light-emitting diodes.

The burden and trends of heart failure caused by ischemic heart disease at the global, regional, and national levels from 1990 to 2021.

Ischemic heart disease (IHD) is a major cause of heart failure (HF), a condition expected to increasingly affect global health and economics. This study evaluates the global burden, trends, and disparities of HF linked to IHD, aiming to inform health policy development. Data from the Global Burden of Disease Study 2021 (GBD2021) is analyzed using Joinpoint regression, decomposition analysis, and Bayesian age-period-cohort analysis (BAPC). Health disparities are assessed through the Socio-demographic Index (SDI) via the Slope Index of Inequality (SII) and the Concentration Index (CI), with future trends projected from 2022 to 2045. In 2021, global HF cases due to IHD were over 19.16 million, with an age-standardized prevalence rate (ASPR) of 228.31 per 100 000 [95% UI, 188.18 to 279.55] and age-standardized years lived with disability (ASYLDs) rate of 20.43 per 100 000 [95% UI, 13.55 to 28.7].In 2021, there was a 2.87% increase in ASPR and ASYLDs compared to 1990, primarily driven by population growth and aging.Significant reductions in global ASPR and ASYLDs disparities are observed, though the disease burden has intensified in countries with lower SDI levels. Projections indicate that by 2045, while the prevalence and YLDs for HF caused by IHD will increase, while the ASPR and ASYLDs are expected to decrease. The global burden of HF from IHD remains a significant concern. Urgent improvements in the allocation of medical resources and the implementation of effective prevention and management strategies are necessary to address this issue.

Decomposition and scenario analysis on carbon emissions of road transportation: case study of the rural areas of Tianjin, China

Decomposition and scenario analysis on carbon emissions of road transportation: case study of the rural areas of Tianjin, China

Sugar-sweetened beverage consumption in Thailand: Determinants and variation across socioeconomic status

ObjectivesReducing consumption of sugar-sweetened beverages (SSBs) is a primary public health goal in Thailand, but information on the characteristics of SSB consumers remains limited. This study aims to gain knowledge about the characteristics of SSB consumers in Thailand. Study designSecondary analysis of survey data. MethodsThe study used data from the Health Behaviour of Population Survey conducted by Thailand's National Statistics Office between February and May 2021. SSB consumption was sourced from a survey question about the consumption of prepackaged sugar-sweetened non-alcoholic beverages. The influence of demographic, socioeconomic, behavioural, habitual, and health factors on mean daily intake and daily consumption was assessed using a two-part model and logistic regression analysis, respectively. Decomposition analysis was conducted to understand how the impact of these factors affecting SSB consumption varied across socioeconomic groups. ResultsFrequent SSB consumers exhibited various unhealthy behaviours, including smoking, unhealthy food consumption, low physical activity, and making food selections driven by appetitive motivations. Although higher socioeconomic status was associated with greater consumption of SSBs, it stabilised at elevated income levels. Increased SSB consumption in higher socioeconomic groups was linked to mixed eating habits, being overweight, and occasional drinking, while in lower socioeconomic groups, it was associated with unhealthy behaviours like smoking, regular alcohol drinking, appetitive food choices, and low physical activity. ConclusionsSSB consumption in Thailand is multifactorial, varying by socioeconomic status. These insights are crucial for policy formation aimed at reducing SSB consumption in the country. Policymakers should explore interventions that address overall unhealthy behaviours alongside those targeting overconsumption of SSBs.

Socioeconomic Inequalities in Out-of-Pocket and Catastrophic Health Expenditures in Pakistan

ObjectivesIn Pakistan, healthcare utilization is linked to out-of-pocket payments (OOP) which disproportionately affect low-income households. We investigated socioeconomic inequality in OOP and catastrophic health expenditures (CHEs), and the contribution of sociodemographic factors to these inequalities.MethodsSocioeconomic inequalities were quantified using the concentration index (CI), and the slope (SII) and relative (RII) indices of inequality using data from three rounds of Household Integrated Economic Survey (2007-08, 2011-12, and 2018-19). Decomposition analyses were conducted using the Wagstaff and Erreygers approach.ResultsOOP payments increased from PKR 127 (2007-08) to PKR 250 (2018-19). CHEs in the most deprived quintile (Q1) changed from 8.3% (2007-08) to 13.7% (2018-19), and for the least deprived quintile (Q5) from 5.1% (2007-08) to 8.4% (2018-19). The OOP CI increased from 0.028 to 0.051, while the SII and RII increased from 0.89 to 1.32 and 1.18 to 1.36, respectively. Decomposition analysis showed that household size, composition, employment, and the province of residence explained much of the socioeconomic inequality in CHEs.ConclusionPoor households experience high CHE, disproportionately impacting larger families with children and elderly members. Policymakers should implement targeted financial protection strategies to safeguard vulnerable households from the impoverishing effects of healthcare expenses.

Oral health inequities over time among older adults of different racial/ethnic backgrounds: a comparative decomposition analysis across Australia and the United States.

Although the prevalence of poor oral health among older populations in Australia and the United States is higher, the contribution of ethnicity status is unknown. We aimed to estimate the contribution of social inequalities in oral health among older populations in Australia and the United States. Cross-sectional study design using data from Australia's National Survey of Adult Oral Health (NSAOH 2004-06 and 2017-18) and the United States' National Health and Nutrition Examination Survey (NHANES 2003-04 and 2011-16). Participants included in the analysis were aged 65 + years. Oaxaca-Blinder type decomposition analysis was used to assess the contribution of demographic (age, sex), socioeconomic position (educational attainment, household income) and dental behaviors (last dental visit) to changes in prevalence of edentulism and non-functional dentition, and mean number of missing teeth by ethnicity status over time in Australia and the United States. The number of participants aged 65 + years who provided clinical and sociodemographic/dental behaviour data was 1043 and 1269 in NSAOH 2004-06 and 2017-18, and 1372 and 1328 in NHANES 2003-04 and 2011-16 respectively. The prevalence of edentulism was from 13 percent (NHANES 2011-16) to 28 percent (NSAOH 2004-06), while the prevalence of non-functional dentition was from 41 percent (NSAOH 2017-18 and NHANES 2011-16) to 61 percent (NHANES 2003-04). The mean number of missing teeth was from 11 (NSAOH 2017-18) to 18 (NHANES 2003-04). The prevalence of edentulism and non-functional dentition, and the mean number of missing teeth were higher among older Australians identifying as White and the opposite results were observed among older Americans identifying as Non-White. For older adults in Australia, risk factors with the greatest impact on oral health outcomes by ethnicity status were educational attainment and household income. For older adults in the United States, the most dominant risk factor for non-optimal oral health outcomes by ethnicity status was last dental visit. There are important policy translation implications from our findings, as they indicate that social and structural systems in Australia and the United States operate differently in the context of oral health over time among culturally diverse older citizens. This information will help inform initiatives that both target effective oral health promotion for older, culturally-diverse populations and provide evidence for the distribution of resources in the public dental health setting for this age group and cultural demographic.

Impact of high body mass index on gallbladder and biliary tract cancer burden in China: a comprehensive analysis of trends from 1990 to 2021.

Gallbladder and biliary tract cancer (GBTC) is a significant health burden in China, exacerbated by the rising prevalence of high body mass index (BMI). Understanding the trends and factors contributing to mortality and disability associated with GBTC is crucial for targeted public health interventions. We utilized data from the Global Burden of Disease (GBD) Study to assess the burden of GBTC attributable to high BMI in China from 1990 to 2021. Age-standardized rates of deaths, disability-adjusted life years (DALYs), years lived with disability (YLDs), and years of life lost (YLLs) were analyzed. Joinpoint regression and decomposition analyses were conducted to evaluate trends and identify contributing factors, including aging, population growth, and epidemiological changes. Gender-specific differences were also assessed. In 2021, GBTC deaths attributable to high BMI in China reached 4,053, with males experiencing a higher overall burden than females, particularly in older age groups. While females showed a higher mortality and overall burden in the 60 to 79 age range, this trend reversed in older age brackets, with males experiencing steeper increases in mortality and disability-related indicators beyond age 80. The age-standardized DALYs rate mirrored this pattern, with higher rates in males in advanced age groups. From 1990 to 2021, China saw a steady increase in GBTC burden attributable to high BMI, contrasting with a global decline. Joinpoint analysis indicated marked rises in mortality and DALYs rates after 2005, especially in males. Decomposition analysis identified population growth and aging as major drivers of increased deaths, while epidemiological changes primarily contributed to rising DALYs, with a stronger impact observed in males. The burden of GBTC attributable to high BMI in China has increased substantially over the last three decades, driven by population growth, aging, and epidemiological shifts. The trends highlight a growing gender disparity, with males experiencing a greater rise in mortality and disability. Public health strategies targeting obesity and metabolic risk factors are critical to mitigating the increasing GBTC burden.

Socioeconomic Inequality in Perceived Need for Mental Healthcare in Patients with Type 2 Diabetes Mellitus in Hamadan, Western Iran

Background and aims: The use of mental healthcare services in type 2 diabetes mellitus (T2DM) patients can depend on socioeconomic status (SES). The current study aimed to evaluate socioeconomic inequality in the perceived need for mental healthcare in patients with T2DM in Hamadan, Western Iran. Methods: This cross-sectional study was conducted between March and July 2023 in Hamadan, Western Iran. The study included T2DM patients who were referred to the Diabetes Center of Hamadan. The variables included in the study were demographics, SES, health insurance status, social support, and self-rated mental health. The outcome of interest was the perceived need for mental healthcare. The socioeconomic inequality was evaluated using concentration index and decomposition analysis. Results: A total of 393 patients (mean age: 56.48±10.65, 62% female and 88% urban inhabitants) were enrolled. The prevalence of perceived need for mental healthcare was 43%, and 50.30% of the patients (85) had delay/avoidance of mental healthcare services. The concentration index (95% confidence interval) of perceived mental healthcare needs was -0.24 (-0.18, -0.30), indicating that perceived needs are more concentrated in the socio-economically disadvantaged patients. Decomposition analysis revealed that low economic status and illiteracy were the main contributors to the inequality (approximately 50%). Cost, minimization, and stigma were the most frequently reported reasons for avoidance/delay of mental healthcare services, respectively. Conclusion: There was a pro-poor socioeconomic inequality in perceived need for mental healthcare among T2DM patients. Healthcare policies and facilities to reduce socioeconomic inequality should mainly focus on disadvantaged T2DM patients.

Activation of Alkenes via Chalcogen Bond: Chalcogen⋅⋅⋅π Bond Catalyzed the Diels‐Alder Reaction of 2‐Vinylindoles

AbstractChalcogen bond catalysis is a promising catalytic strategy, characterized by its environmental friendliness, relatively inexpensive cost, and similar reactivity to transition metal catalysis. Experimental results suggest that the S⋅⋅⋅π and Se⋅⋅⋅π bonds can efficiently drive the vinyl‐indole‐based Diels‐Alder reaction (Angew. Chem. Int. Ed. 2021, 60, 9395–9400). In this work, chalcogen bond catalysis in the Diels‐Alder reaction between 2‐vinylindoles is investigated based on density functional theory. For this reaction, the Te⋅⋅⋅π bond catalysis is as an alternative catalytic strategy. The Diels‐Alder reaction catalyzed by chalcogen bond is stepwise and involves two steps: the carbon–carbon bond formation process and the cyclization process. The cyclization process is the rate‐determining step. From the perspective of energy decomposition analysis, the electrostatic interaction is the main factor to cause Se⋅⋅⋅π bond catalysis, the polarization interaction is the main factor to cause Te⋅⋅⋅π bond catalysis. Additionally, this catalytic reaction involves the endo pathway and exo pathway. The Gibbs free energy barrier values of the endo pathway are lower than those of the exo pathway, which facilitates the formation of the endo product. This study will provide a valuable perspective on the application of chalcogen bond in the activation of alkenes.

Is a rising cesarean delivery rate explained by late birth trend? A decomposition analysis of health insurance claims data (2013-2022) from South Korea.

To analyze the factors influencing the increase in the cesarean delivery (CD) rate in South Korea and test the hypothesis on advanced maternal age driving the trend. The present study is a population-based retrospective observational study utilizing administrative data from the Korean National Health Insurance Service. We analyzed a total 3 416 517 births from 2013 to 2022 covered by the national health insurance. The CD rate and contribution of demographic variables to changes in CD rates were calculated using Das Gupta's decomposition method. The CD rate increased from 37.8% in 2013 to 61.6% in 2022. The decomposition analysis revealed that changes in maternal age structure contributed only 8.7% to the increase in the CD rate. When parity was added to maternal age, the explained proportion increased to 17.8%. When other factors were added to the model, such as multiple births, residential area, and income level, it did not contribute significantly to the increase in the CD rates, accounting for 19.0%, 18.6%, and 18.0%, respectively. According to our analysis, less than one-fifth of the increase in CD rate was explained by the change in maternal age. The rising CD rate in Korea should not be considered an unavoidable consequence of demographic change. Much more diverse factors, including increased risk of medical lawsuits, changes in childbirth culture, and other health system determinants, may be driving the trend.

Tuning the selectivity of Pd-based catalysts for CO oxidative esterification: Regulating Pd's electronic effect

CO oxidative esterification is crucial in converting inorganic CO into organic oxygenated compounds within C1 chemistry and technology. However, understanding the structure-activity relationship underlying this reaction remains limited, primarily due to the entanglement of the Pd's geometric and electronic structures, which complicates selectivity control in practical applications. In this work, we design four Pd-based catalysts using the Al(111) motif to investigate their catalytic performance in CO oxidative esterification through density functional theory (DFT) calculations. Firstly, the larger lattice parameter of Al weakens horizontal Pd–Pd interactions while enhancing the vertical stability of Pd. Secondly, the electronic structure of Pd is locally regulated via charge transfer between subsurface and surface Pd, driven by their differences in work function. Our results indicate that the relative activity between CC coupling for dimethyl oxalate (DMO) and CO coupling for dimethyl carbonate (DMC) is primarily influenced by Pd's electronic effects, as revealed by energy barrier decomposition analysis. Thus, focusing on the regulation of Pd's electronic effects may offer a new strategy for controlling the selective oxidation esterification of CO.

Public opposition to fuel taxes in Europe: how important is social disadvantage and how do welfare regimes compare?

Fuel taxes are seen as an important instrument in the fight against climate change, including in the European Green Deal. From a social-ecological policy perspective, it is important to understand current high levels of public opposition to fuel taxes. If social disadvantage is an important driver of opposition, this would strengthen arguments that fuel taxes need to be designed in a fairer way. However, it remains unclear how important social disadvantage – here defined as a combination of low income, fuel poverty risk, low education, low occupational status and job insecurity – is for explaining opposition compared to factors such as political trust and climate change attitudes, and how the role of social disadvantage varies with welfare regimes in Europe. In this article, we examine how strongly social disadvantage is associated with opposition to fuel taxes once political trust and climate change attitudes are controlled for, and we compare results across welfare regimes. The article uses data from the 2016 European Social Survey and employs logistic regression and decomposition analysis. We find that social disadvantage contributes nearly as much to fuel tax opposition as climate change attitudes and political trust together, with 10.9 and 16.6 percentage points respectively. However, the role of social disadvantage varies by welfare regime. It matters most in Southern and Eastern Europe, where opposition is particularly high, as are poverty and inequality. We discuss implications for social-ecological policy strategies that aim to increase public acceptability of fuel taxes in Europe.

Global burden of type 2 diabetes mellitus from 1990 to 2021, with projections of prevalence to 2044: a systematic analysis across SDI levels for the global burden of disease study 2021

BackgroundWe aimed to assess temporal trends in type 2 diabetes mellitus (T2DM)-related deaths and disability-adjusted life years (DALYs) at global and cross-social demographic index (SDI) levels, using data from the Global Burden of Disease (GBD) in 2021.MethodsWe used geospatial mapping to visualize the global distribution of T2DM-related mortality and DALYs in 2021. Joinpoint regression assessed annual and average percent changes in DALYs and deaths from 1990 to 2021 across SDI regions. Age-period-cohort modeling examined the effects of age, period, and cohort on trends. Decomposition analysis evaluated the impact of population growth, aging, and epidemiological changes on DALY trends. A stratified projection forecasted future T2DM burden by age and sex from 2020 to 2044.ResultsT2DM-related mortality and DALYs were highest in low-SDI regions. Globally, T2DM-related deaths and DALYs have increased, with the most rapid rise in low and low-middle SDI regions, driven by population growth and epidemiological shifts. High-SDI countries showed a slower increase in DALYs, influenced more by aging. Age-period-cohort analysis indicated higher DALY rates in later birth cohorts and recent periods, especially in high-SDI regions. Future projections show a significant increase in the 70-74 age group and a gradual rise in other age groups.ConclusionThe burden of T2DM is projected to continue increasing, especially in low-SDI and low-middle SDI regions, where population growth and epidemiological shifts are the main contributors. This underscores the need for targeted, region-specific healthcare policies, preventive strategies, and age-specific interventions to address the increasing T2DM burden globally.

Tracking the European transition from fuel dependence to sustainable mobility

This study aims to track the EU’s shift from fuel dependence to sustainable mobility, assessing current impacts and future efforts for low- and zero-emission vehicles and renewable fuels to reduce crude hydrocarbon imports and greenhouse gas emissions. The paper uses methods of composite indices of fuel dependence and greenhouse gas emission intensity, decomposition analysis for crude hydrocarbon imports and greenhouse gas emissions, and the causal relationship between transport traffic and sustainable mobility objectives. Empirical results indicate that deploying sustainable mobility in the EU saved 10 million tons of crude oil imports and prevented 49 million tCO2eq emissions. Advancements in sustainable mobility were more effective in curbing greenhouse gas emissions (4.7%) than in reducing crude hydrocarbon imports (1.9%) from 2013 to 2022. Projections for the EU’s 2025 objectives indicate significant efforts needed to avoid an extra 61 million tCO2eq, including adding over 13 million zero-emission transport units and producing about 2 million tons of sustainable fuel. Both targets are currently at risk. The study highlights the latent potential in other hydrocarbons that can be transformed from non-fossil energy sources. Therefore, monitoring the impact of sustainable mobility is a crucial task in reducing fuel dependence and greenhouse gas emissions from transport. It enables informed decisions and strategy adaptations and ensures that environmental and economic targets are met both timely and effectively. AcknowledgmentThis article is funded by the National Research Foundation of Ukraine within the framework of Creation of the Production of Synthetic Liquid Fuel from Coal in Ukraine in the War and Post-War Periods project (registration number 2022.01/0061) implemented within Science for the Reconstruction of Ukraine in the War and Post-War Periods competition.

π-Conjugation as a Direct Estimate of Lewis Acidity.

A computational approach to directly estimate the relative acidity of a given Lewis acid is presented. This approach is based on the strength of the π-conjugation in trans-crotonaldehyde-Lewis acid complexes, the species used in the well-known Childs' Lewis acidity scale. It is found that the π-conjugative strength values given by the Energy Decomposition Analysis - Natural Orbital for Chemical Valence method strongly correlate not only with the variation of the bond lengths in the system, which are greatly affected by the nature of the Lewis acid but also with the downfield shifts experienced by the different nuclei of the conjugated system upon binding to the Lewis acid. These strong correlations indicate that the (easy-to-compute) π-conjugation energies can be used as an alternative Lewis acidity scale.

Thermal analysis of mortar based on crushed dune sand

This study investigates the thermal decomposition behavior of mortars formulated using crushed dune sand and thixotropic polyester resin. Thermal analysis techniques, including Differential Scanning Calorimetry (DSC), Differential Thermal Analysis (DTA), and Gravimetric Thermal Analysis (GTA), were employed to characterize the thermal transitions, decomposition stages, and stability of these mortars. Results indicate that crushed dune sand maintains consistent glass transition (Tg) and crystallization temperatures (Tc) when integrated into the mortar matrix, highlighting its thermal stability. However, the melting point (Tm) varies due to the presence of the resin, which significantly influences the composite’s thermal behavior. Decomposition analysis reveals two major weight loss stages: water evaporation between 200°C to 400°C and organic decomposition of the resin between 700°C to 800°C, with minimal weight change beyond 800°C, indicating thermal stability. The DTA results exhibit distinct endothermic reactions related to dehydration and dehydroxylation, along with a pronounced exothermic peak around 400°C, signifying resin decomposition. Elemental analysis confirms that the crushed dune sand is predominantly silica with minimal impurities, making it suitable for construction applications. This research contributes to a deeper understanding of the thermal behavior of polymer-modified mortars, with implications for enhancing thermal and mechanical properties in construction materials.

Association of low socioeconomic status with cognitive decline among older persons in underdeveloped areas in China – a data analysis of the Gansu aging study

BackgroundIndividuals with low socioeconomic status (SES) bear a disproportionate share of the cognitive impairment (CI) burden, there are growing evidence focusing on socioeconomic inequalities in CI among older persons. However, data in the underdeveloped regions is limited. This study aims to measure socioeconomic inequalities in CI among individuals aged 65 years or older in Gansu, China, and determine the contributions of socioeconomic factors to the inequalities.MethodsData from the Gansu Aging Study in 2022 including 3241 participants. Participates’ SES was assessed by using education, income, and occupation. Multivariate logistic regression was conducted to identify the associated between SES and CI, and decomposition analysis was further applied to decompose the contribution of each determinant to the observed inequalities in CI. The SES inequalities in CI were illustrated and quantified by the concentration curve index.ResultsOverall, 24.2% of participants suffered from CI in the study. The likelihood of CI was lower among those with a medium SES (OR = 0.04, 95% CI:0.03, 0.07), good SES (OR = 0.06, 95% CI: 0.04, 0.09) compared to those with lower levels of SES. Older adults with mild depression (OR = 3.66, 95% CI:2.70,4.95), moderate-severe (OR = 2.82, 95% CI:2.05,3.88) were more likely to have CI in comparison to those with no depression and regular social activities were protective factors for CI (OR = 0.28, 95% CI:0.11,0.75). The concentration index indicated that CI was more concentrated in households with poor SES. Subsequently, SES explained 34.65% of socioeconomic inequality in CI.ConclusionThis study suggested that, approximately one-quarter of older persons suffered from CI in Gansu, China. Low SES was substantially associated with risk of CI. Although interventions to modify traditional risk factors may decrease the risk of CI, disparities by SES may remain without addressing SES itself.