Decomposition Analysis Approach Research Articles

Structural decomposition analysis of agricultural Non-CO2 greenhouse gas emission intensity in China

Agriculture is China's primary emitter of non-CO2 greenhouse gas (GHGs) emissions, and it is crucial to understand the drivers and contributions of agricultural non-CO2 GHGs emission intensity (ANCGI) for formulating effective emission reduction policies. Based on a decomposition analysis approach, this study explains the factors that driving the change of ANCGI from the perspectives of environment, economy, and scale. And by calculating the contribution of these three factors in 31 Chinese provinces between 2000 and 2019 using the Logarithmic Mean Divisia Index (LMDI) technology. The findings show that the ANCGI in China has declined by about 3.6% per year on average over the past 20 years, and the main factor affecting its decline is the economic level, contributing more than one third. The ANCGI is negatively impacted by the environment, with a contribution value of −1.60%; and the scale effect contributes 1.21% to the decrease in the ANCGI. Therefore, improving the level of agriculture environment in each province and transitioning to a high-quality development model are important ways to reduce the ANCGI in China.

A Decomposition Analysis of Algeria’s Residential Energy Consumption Change: (2000–2020)

Between 2000 and 2020, the residential sector’s share of Algeria’s final energy consumption was 62.20% and 46.05% respectively; this was much higher than the global average of 31%. This enables us to comprehend the factors that contribute to the rise in energy consumption in the residential sector and to carry out a quantitative analysis to determine the extent to which energy efficiency reduces energy consumption in the sector between 2000 and 2020. To accomplish this, we employ the decomposition analysis approach by using the Logarithmic Mean Divisia Index (LMDI). The results of the study showed that the energy subsidy factor had a strong impact on increasing residential energy consumption in Algeria, compared to the population growth factor. In addition, the energy intensity factor and the economic structure factor did not help reduce energy consumption levels. According to these findings, Algerian public policymakers should strictly implement the national energy program Horizon 2030 by rationalising energy use, eliminating subsidies gradually, and monitoring the implementation of energy efficiency measures in the residential sector.

DFT Investigation on the Complexation of β-Cyclodextrin and Hydroxypropyl-β-Cyclodextrin as Recognition Hosts with Trichloroethylene

In this investigation, the potential use of native β-cyclodextrin (β-CD) and hydroxypropyl-β-cyclodextrin (HP-β-CD) as encapsulating agents for trichloroethylene (TCE) was assessed. Various quantum chemical parameters, including HOMO, LUMO, and HOMO–LUMO gap, were calculated. The docking process was examined by considering different initial configurations. The complexation energies were calculated at the molecular level using DFT/BLYP-D4 and PBEh-3c calculations to gain insight into TCE encapsulation within the β-CD and HP-β-CD cavities. We used the independent gradient model (IGM) and extended charge decomposition analysis (ECDA) approaches to examine non-covalent interactions and charge transfer within TCE@β-CD and TCE@HP-β-CD complexes. The calculated thermodynamic data and complexation energies exhibited negative values for both considered complexes, indicating a favorable complexation process. Weak Van der Waals intermolecular interactions were the main driving forces in stabilizing the formed complex. Additionally, Monte Carlo simulations were conducted for a better understanding of the inclusion process. Our results provide evidence for the use of β-CD and HP-β-CD as suitable macrocyclic hosts for complexing trichloroethylene.

Decomposing structural changes of production network for electronics industry in Northeast Asia regions in the 2010s

ABSTRACT This article analyzes structural changes of regional production network (RPN) for the electronics industry across 20 Northeast Asia regions for the period 2005–2015. We develop an extended Structural Decomposition Analysis approach which decomposes changes in Vertical Specialization (VS) share into seven components of foreign intermediate suppliers, input composition, and import intensity in terms of the import structure; and production structure, trade balance, trade openness, and domestic demand in terms of the export one. The development of production fragmentation in Northeast Asia’s electronic industry was associated with the coexistence of nine subregional patterns, including four VS patterns of Coastal China, Inland China, North China, and Central China; four vertical integration (VI) patterns of Northeast Japan, Central Japan, Seoul region, and Busan region. The substantial increases in the VS of North China and Central China result from changes in domestic demand and production structure, while the decline in the VS in Central Japan and Busan region is influenced by the shifts in import intensity and trade openness.

Understanding factors associated with rural-urban disparities of stunting among under-five children in Rwanda: A decomposition analysis approach.

Childhood stunting in its moderate and severe forms is a major global problem and an important indicator of child health. Rwanda has made progress in reducing the prevalence of stunting. However, the burden of stunting and its geographical disparities have precipitated the need to investigate its spatial clusters and attributable factors. Here, we assessed the determinants of under-5 stunting and mapped its prevalence to identify areas where interventions can be directed. Using three combined rounds of the nationally representative Rwanda Demographic and Health Surveys of 2010, 2015and 2020, we employed the Blinder-Oaxaca decomposition analysis and the hotspot and cluster analyses to quantify the contributions of key determinants of stunting. Overall, there was a 7.9% and 10.3% points reduction in moderate stunting among urban and rural areas, respectively, and a 2.8% and 8.3% points reduction in severe stunting in urban and rural areas, respectively. Child age, wealth index, maternal educationand the number of antenatal care visits were key determinants for the reduction of moderate and severe stunting. Over time, persistent statistically significant hotspots for moderate and severe stunting were observed in Northern and Western parts of the country. There is a need for an adaptive scaling approach when implementing national nutritional interventions by targeting high-burden regions. Stunting hotspots in Western and Northern provinces underscore the need for coordinated subnational initiatives and strategies such as empowering the rural poor, enhancing antenatal health care, and improving maternal health and education levels to sustain the gains made in reducing childhood stunting.

Radical Pairing Interactions and Donor-Acceptor Interactions in Cyclobis(paraquat-p-phenylene) Inclusion Complexes.

Understanding molecular interactions in mechanically interlocked molecules (MIMs) is challenging because they can be either donor-acceptor interactions or radical pairing interactions, depending on the charge states and multiplicities in the different components of the MIMs. In this work, for the first time, the interactions between cyclobis(paraquat-p-phenylene) (abbreviated as CBPQTn+ (n = 0-4)) and a series of recognition units (RUs) were investigated using the energy decomposition analysis approach (EDA). These RUs include bipyridinium radical cation (BIPY•+), naphthalene-1,8:4,5-bis(dicarboximide) radical anion (NDI•-), their oxidized states (BIPY2+ and NDI), neutral electron-rich tetrathiafulvalene (TTF) and neutral bis-dithiazolyl radical (BTA•). The results of generalized Kohn-Sham energy decomposition analysis (GKS-EDA) reveal that for the CBPQTn+···RU interactions, correlation/dispersion terms always have large contributions, while electrostatic and desolvation terms are sensitive to the variation in charge states in CBPQTn+ and RU. For all the CBPQTn+···RU interactions, desolvation terms always tend to overcome the repulsive electrostatic interactions between the CBPQT cation and RU cation. Electrostatic interaction is important when RU has the negative charge. Moreover, the different physical origins of donor-acceptor interactions and radical pairing interactions are compared and discussed. Compared to donor-acceptor interactions, in radical pairing interactions, the polarization term is always small, while the correlation/dispersion term is important. With regard to donor-acceptor interactions, in some cases, polarization terms could be quite large due to the electron transfer between the CBPQT ring and RU, which responds to the large geometrical relaxation of the whole systems.

Can increasing economic complexity improve China's green development efficiency?

In the context of China's efforts to promote green development, how to improve the green development efficiency (GDE) has become an increasingly important research topic. Promoting the transformation towards a knowledge- and technology-intensive economic structure may be an important way to improve the GDE. Therefore, this study examines the impact of economic structural transformation represented by economic complexity on China's GDE. This study first measures the economic complexity index (ECI) and GDE of China's provinces using the method of reflections and data envelopment analysis window model, then examines the impact of the ECI on China's GDE based on a panel data model. It further analyses the contribution of ECI to regional differences in GDE and the mechanism of the effect of ECI on GDE using the regression-based Shapley decomposition analysis approach and a mediating effect model, respectively. Five conclusions are obtained as follows. Firstly, the ECI in China decreased from the east to the west, while the GDE shows the characteristics of ‘a higher GDE in the east and south and a lower GDE in the west and north’. Secondly, the empirical results show that the ECI has a significant positive impact on the GDE, and the results of the robustness tests support this finding. This indicates that increasing economic complexity plays an important role in promoting the green development of China's provinces. Thirdly, significant regional differences exist in the impact of economic complexity on the GDE. Fourthly, the decomposition results of regional differences in the GDE suggest that economic complexity is a primary factor that causes the differences in the GDE among China's provinces. Fifthly, the estimation results of the mediating effect model indicate that increasing economic complexity can improve the GDE by enhancing innovation and human capital levels. These findings suggest that China can promote regional green development by developing policies related to enhancing economic complexity and fully releasing the effects of economic complexity on innovation and human capital.

A Combined DFT, Energy Decomposition, and Data Analysis Approach to Investigate the Relationship Between Noncovalent Interactions and Selectivity in a Flexible DABCOnium/Chiral Anion Catalyst System.

Developing strategies to study reactivity and selectivity in flexible catalyst systems has become an important topic of research. Herein, we report a combined experimental and computational study aimed at understanding the mechanistic role of an achiral DABCOnium cofactor in a regio- and enantiodivergent bromocyclization reaction. It was found that electron-deficient aryl substituents enable rigidified transition states via an anion-π interaction with the catalyst, which drives the selectivity of the reaction. In contrast, electron-rich aryl groups on the DABCOnium result in significantly more flexible transition states, where interactions between the catalyst and substrate are more important. An analysis of not only the lowest-energy transition state structures but also an ensemble of low-energy transition state conformers via energy decomposition analysis and machine learning was crucial to revealing the dominant noncovalent interactions responsible for observed changes in selectivity in this flexible system.

Socioeconomic status and self-rated health in Iran: findings from a general population study

BackgroundThere are large gaps in health and well-being among different groups of the society. Socioeconomic factors play a significant role in determining the health status of the society. The present study was conducted to examine socioeconomic inequality in health status among the adult population of Khorramabad city, the capital of Lorestan province, wester part of Iran.MethodsA cross-sectional study was conducted on 1348 participants selected through multistage sampling. A valid and reliable questionnaire was used for data collection. The wealth index as an indicator of the socioeconomic status (SES) was used to categorize the subjects in terms of the SES. The concentration index and concentration curve was used to measure socioeconomic inequity in poor self-rated health (SRH) of population. Finally, after determine the status of inequity in poor SRH, a decomposition analysis approach was used to identify the most important determinants of this inequity.ResultsThe prevalence of poor SRH was 18.91% in all subjects, 38.52% in the lowest SES group, and 11.15% in the highest SES group. The value of the concentration index for poor SRH was − 0.3243 (95% CI − 0.3996 to − 0.2490), indicating that poor SRH was more concentrated among the poor. The results of decomposition analysis showed that SES (41.2%), higher body mass index (28.6%) and lack of physical activity (26.9%) were the most important factors associated with the concentration of poor SRH in the poor groups.ConclusionIdentification of socioeconomic factors affecting on health status is the first step for proper policymaking. Policymakers and health system managers at the national and subnational levels can use the results of this study as well as other similar domestic studies to design and implement proper interventions to promote equity and improve the health status of population.

The main determinants of changes in biomass extraction: the decomposition analysis approach.

Sustainability is highlighted in renewed European Union (EU) bioeconomy strategy. Sustainable bioeconomy requires improvement in the productivity level of bioresources, which is included in almost all national bioeconomy strategies. However, the aspects of sustainable bioeconomy were analyzed rather scarcely. Therefore, the aim of this paper is to reveal how productivity (or conversely, intensity) level contributes to the changes in biomass extraction in all EU countries. Applying the decomposition of impact (I), population, (P), affluence, (A); and technology (IPAT) approach, the results showed that in separate EU countries and analyzed periods, the changes in biomass extraction were different. During the period of economic growth (2000–2007) and transition (2008–2012), biomass extraction decreased in more than half of all EU countries. The decline of value added in the agriculture sector and/or reduction in biomass intensity level were the main determinants of these changes. Meanwhile, during the bioeconomy strategy period (2013–2018), the reduction in biomass extractions was observed in only six EU countries. During this period, the productivity level of biomass increased and offset the economic and population growth only in Greece, Italy and Malta. Thus, due to advanced technologies in these countries, the economy grew but biomass extraction decreased. Meanwhile, in Estonia, Germany and Poland, despite the reduction in value added in the agriculture sector, the growth of the intensity level of biomass determined the increase in extraction of biomass. Therefore, this study showed that achievement of sustainable bioeconomy principles in the majority of EU countries remains a great challenge, and countries should make all efforts to enhance the productivity level of biomass.

Understanding China's industrialization driven water pollution stress in 2002–2015—A multi-pollutant based net gray water footprint analysis

China produces a large amount of industrial effluent with multiple pollutants contained, along with a flourishing economy. This study aims to examine the dynamics between China's industrialization and accompanying environmental pressure based on the gray water footprint (GWF) concept. A newly proposed net GWF (NetGWF) and the decoupling index (DI) are applied to evaluate China's industrial activities during 2002–2015 in different modes considering typical, all, and individual pollutants. The NetGWF dynamics are further quantitatively decomposed into 17 effects of not only commonly assessed drivers but also industrial fixed capital formation, inventory variation, and import, using an advanced dynamic decomposition analysis approach. Results show NetGWF is an effective indicator measuring domestic water pollution stress from industrialization, with NetGWF-AllPlt (estimated using all pollutants) validated to be more reliable and sensitive than NetGWF-COD&NH3N (estimated using Chemical oxygen demand and Ammonia nitrogen). An overall decoupling between China's industrialization and wastewater pollution is identified with most of DIs less than 1.0 caused mainly by decreased (by around 40%) industrial NetGWFs for 2002–2015. Industrial fixed capital formation and export have caused main components of China's industrial GWF, with proportions of 37.3% and 30.8%, respectively, followed by urban household consumption (16.8%). Volatile phenol, Petroleum, and Ammonia nitrogen are recognized as three decisive contaminants to the industrial NetGWFs. Technological development is the dominant contributor (−50%) to decreasing China's industrial NetGWFs, while fixed capital formation (18%) and export (16%) are principal drivers increasing the NetGWFs. Based on these, we expect to provide informative findings for building a pollution-decoupled industrialization.

Python-LMDI: A Tool for Index Decomposition Analysis of Building Carbon Emissions

A timely analysis for carbon emission reduction in buildings is an effective global response to the crisis of climate change. The logarithmic mean Divisia index (LMDI) decomposition analysis approach has been extensively used to assess the carbon emission reduction potential of the buildings sector. In order to simplify the calculation process and to expand its application scope, a new open-source Python tool (PyLMDI) developed in this article is used to compute the results of LMDI decomposition analysis, including multiplicative and additive decomposition. Users can quickly obtain the decomposition result by initializing the input data through a simple class data structure. In addition, the carbon emissions from commercial buildings are used as a numerical example to demonstrate the function of PyLMDI. In summary, PyLMDI is a potential calculation tool for index decomposition analysis that can provide calculation guidance for carbon emission reduction in the buildings sector. The data and codes for the numerical example are also included.

The two-stage factors driving changes in China's industrial SO2 emission intensity: A production-theoretical decomposition analysis

Exploring the efficiency and technology related driving factors of China's industrial sulfur dioxide (SO2) emission intensity change from a staged perspective is significant for reducing emissions in an efficient way. This study shows how efficiency and technology related factors at two stages, cleaner production and end-of-pipe treatment, influence changes in China's industrial SO2 emission intensity, by implementing a two-stage production-theoretical decomposition analysis (PDA) approach. The empirical research was conducted by decomposing changes in China's industrial SO2 emission intensity during 2011–2015. The results show that potential pollution intensity and treatment technological change substantially benefited the industrial SO2 emission intensity reduction, while changes in the treatment technical efficiency largely inhibited decreases in the industrial SO2 emission intensity. At the regional level, the decrease in industrial SO2 emission intensity created by production technological change occurred in the eastern and north-eastern regions, while this factor increased industrial SO2 emission intensity in the western and central regions. This study also found that changes in treatment technological change reduced industrial SO2 emission intensity in all four regions. Based on the decomposition results, this paper makes targeted policy recommendations for different levels of governments.

DFT-D4 Insight into the Inclusion of Amphetamine and Methamphetamine in Cucurbit[7]uril: Energetic, Structural and Biosensing Properties.

The host–guest interactions of cucurbit[7]uril (CB[7]) as host and amphetamine (AMP), methamphetamine (MET) and their enantiomeric forms (S-form and R-form) as guests were computationally investigated using density functional theory calculations with the recent D4 atomic-charge dependent dispersion corrections. The analysis of energetic, structural and electronic properties with the aid of frontier molecular orbital analysis, charge decomposition analysis (CDA), extended charge decomposition analysis (ECDA) and independent gradient model (IGM) approach allowed to characterize the host–guest interactions in the studied systems. Energetic results indicate the formation of stable non-covalent complexes where R-AMP@CB[7] and S-AMP@CB[7] are more stable thermodynamically than R-MET@CB[7] and S-MET@CB[7] in gas phase while the reverse is true in water solvent. Based on structural analysis, a recognition mechanism is proposed, which suggests that the synergistic effect of van der Waals forces, ion–dipole interactions, intermolecular charge transfer interactions and intermolecular hydrogen bonding is responsible for the stabilization of the complexes. The geometries of the complexes obtained theoretically are in good agreement with the X-ray experimental structures and indicate that the phenyl ring of amphetamine and methamphetamine is deeply buried into the cavity of CB[7] through hydrophobic interactions while the ammonium group remains outside the cavity to establish hydrogen bonds with the portal oxygen atoms of CB[7].

Sources of greenhouse gas emission reductions in OECD countries: Composition or technique effects

Greenhouse gas, as the main pollutant of industrial production, has experienced a recent decline in OECD countries despite a substantial increase in manufacturing output. Based on the index decomposition analysis approach, changes in greenhouse gas emissions of 19 OECD countries from 2012 to 2016 are decomposed into scale, composition, and technique effects. Cross-country differences in emissions and the main sources are compared and discussed based on the data of 19 sub-industries of manufacturing. The empirical results are as follows: (1) In OECD as a whole, the total greenhouse gas emission reduction is primarily driven by composition effect rather than technique effect, while country-specific sources of emission changes are not the same. (2) The greenhouse gas emission reductions in Austria, the Czech Republic, France, Italy, Slovak Republic, and Spain own to composition effects, which is generated by the increasing share of clean sectors. (3) The greenhouse gas mitigation in Denmark, Latvia, Poland, Sweden, and the United Kingdom benefits from the technique effect, which is brought about by the technological progress in emission intensities. These findings provide significant implications for differentiated emission reduction measures for different countries.

Continuous Noninvasive Blood Pressure Monitoring of Beat-By-Beat Blood Pressure and Heart Rate Using Caretaker Compared With Invasive Arterial Catheter in the Intensive Care Unit

To examine the accuracy of noninvasively-derived peripheral arterial blood pressure (BP) by the Caretaker device (CT) against invasively measured arterial BP and the fidelity of heart rate variability by CT compared with electrocardiogram (ECG)-derived data. Prospective cohort study. Adult surgical and trauma patients admitted to the intensive care unit. Academic tertiary care medical center. In a prospective manner, beat-by-beat BP by CT was recorded simultaneously with invasive arterial BP measured in patients in the intensive care unit. Invasive arterial BPs were compared with those obtained by the CT system. All comparisons among the CT data, arterial catheter data, and ECG data were postprocessed. From 37 enrolled patients, 34 were included with satisfactory data that overlapped between arterial catheter and CT. A total of 87,757 comparative data points were obtained for the 40-minute time window comparisons of the 34 patients, spanning approximately 22.5 hours in total. Systolic BP and diastolic BP correlations (Pearson coefficient), as well as the mean difference (standard deviation), were 0.92 and -0.36 (7.57) mmHg and 0.83 and -2.11 (6.00) mmHg, respectively. The overall interbeat correlation was 0.99, with the mean difference between interbeats obtained with the arterial BP and the CT of -0.056 ms (6.0). This study validated the noninvasive tracking of BP using the CT device, and the pulse decomposition analysis approach is possible within the guidelines of the standard.

A-X⋯σ Interactions-Halogen Bonds with σ-Electrons as the Lewis Base Centre.

CCSD(T)/aug-cc-pVTZ//ωB97XD/aug-cc-pVTZ calculations were performed for halogen-bonded complexes. Here, the molecular hydrogen, cyclopropane, cyclobutane and cyclopentane act as Lewis base units that interact through the electrons of the H–H or C–C σ-bond. The FCCH, ClCCH, BrCCH and ICCH species, as well as the F2, Cl2, Br2 and I2 molecular halogens, act as Lewis acid units in these complexes, interacting through the σ-hole localised at the halogen centre. The Quantum Theory of Atoms in Molecules (QTAIM), the Natural Bond Orbital (NBO) and the Energy Decomposition Analysis (EDA) approaches were applied to analyse these aforementioned complexes. These complexes may be classified as linked by A–X···σ halogen bonds, where A = C, X (halogen). However, distinct properties of these halogen bonds are observed that depend partly on the kind of electron donor: dihydrogen, cyclopropane, or another cycloalkane. Examples of similar interactions that occur in crystals are presented; Cambridge Structural Database (CSD) searches were carried out to find species linked by the A–X···σ halogen bonds.

Does Socio-Economic Inequality Exist in Low Subjective Well-Being Among Older Adults in India? A Decomposition Analysis Approach

Does Socio-Economic Inequality Exist in Low Subjective Well-Being Among Older Adults in India? A Decomposition Analysis Approach

Spatiotemporal Patterns and Influencing Mechanism of Urban Residential Energy Consumption in China

The residential sector has become the second largest energy consumer in China. Urban residential energy consumption (URE) in China is growing rapidly in the process of urbanization. This paper aims to reveal the spatiotemporal dynamic evolution and influencing mechanism of URE in China. The spatiotemporal heterogeneity of URE during 2007–2018 is explored through Kernel density estimation and inequality measures (i.e., Gini coefficient, Theil index, and mean logarithmic deviation). Then, with several advantages over traditional index decomposition analysis approaches, the Generalized Divisia Index Method (GDIM) decomposition is employed to investigate the impacts of eight driving factors on URE. Furthermore, the national and provincial decoupling relationships between URE and residential income increase are studied. It is found that different provinces’ URE present a significant agglomeration effect; the interprovincial inequality in URE increases and then decreases during the study period. The GDIM decomposition results indicate the income effect is the main positive factor driving URE. Besides, urban population, residential area, per capita energy use, and per unit area energy consumption positively influence URE. By contrast, per capita income, energy intensity, and residential density have negative effects on URE. There is evidence that only three decoupling states, i.e., weak decoupling, strong decoupling, and expansive negative decoupling, appear in China during 2007–2018. Specifically, weak decoupling is the dominant state among different regions. Finally, some suggestions are given to speed up the construction of energy-saving cities and promote the decoupling process of residential energy consumption in China. This paper fills some research gaps in urban residential energy research and is important for China’s policymakers.

The coordination of beryllium and magnesium centres in half-sandwich and sandwich compounds

BP86-D3/TZ2P calculations were performed on half-sandwich and sandwich beryllium and magnesium moieties. The Cp−-Be2+-X− and Cp−-Mg2+-X−, half-sandwich species are considered, where X = Cl or Br while Cp marks the cyclopentadienyl, C5H5−, or pentamethylcyclopentadienyl, C5Me5−, anion; the C5H5−-Be2+-C5H5− and C5H5−-Mg2+- C5H5− sandwich species are analysed. The Quantum Theory of Atoms in Molecules (QTAIM), the Natural Bond Orbitals (NBO) and the Energy Decomposition Analysis (EDA) approaches were also applied to analyse these systems. The results of calculations show that beryllium and magnesium species are governed mainly by electrostatic interactions but a covalent character of interactions is also pronounced, more for beryllium systems than for magnesium ones. The EDA calculations show that the Cp-Be and Cp-Mg interactions are stronger and “more covalent” than the corresponding Be-X and Mg-X interactions. The Cambridge Structural Database (CSD) searches were carried out to find half-sandwich and sandwich beryllium and magnesium species that correspond to systems analysed theoretically here.