Structural Analysis Techniques Research Articles

Structural characterisation of nanoalloys for (photo)catalytic applications with the Sapphire library.

A non-trivial interplay rules the relationship between the structure and the chemophysical properties of a nanoparticle. In this context, characterization experiments, molecular dynamics simulations and electronic structure calculations may allow the variables that determine a given property to be pinpointed. Conversely, a rigorous computational characterization of the geometry and chemical ordering of metallic nanoparticles and nanoalloys enables discrimination of which descriptors could be linked with their stability and performance. To this end, we introduce a modular and open-source library, Sapphire, which may classify the structural characteristics of a given nanoparticle through several structural analysis techniques and order parameters. A special focus is geared towards using geometrical descriptors to make predictions on a given nanoparticle's catalytic activity.

The effects of brand ambassador and trust on purchase decisions through social media

Social Media is one of the digital marketing media that is widely used today and the presence of the brand ambassador phenomenon is one of the determinants of consumer purchasing decisions for a product advertised on social media. In today's advances in digital technology, whether consumers prefer to be a model for the product and also whether trust in consumers is also a factor in the consumer's decision to buy. The purpose of this study is to examine the effect of brand ambassador and trust variables on consumer decisions to shop online and also purchase decisions on repurchase. In this study the researchers used four variables, twelve dimensions where each dimension was represented by two indicators so that in this study there were twenty-four indicators which would later be changed in the form of questions to respondents. The population used is consumers who have shopped for fashion products using brand ambassadors. Given that the population is very large, the researchers used quota sampling to determine the number of samples. The study used 5 times the number of indicators so that there were 120 samples of respondents who were processed through Structural Equation Modeling analysis techniques with AMOS software. The results of data processing indicate that brand ambassadors and trust significantly influence consumer purchasing decisions. It was found that trust had the greatest influence on trust. Moreover, purchasing decisions have a significant effect on online consumer repurchase.

Effect of auditor experience, independence, professional skepticism, and ability to detect fraud on capital spirituality audit results quality as moderating factors

This study aimed to analyse the auditor experience, independence, professional skepticism, and ability to detect fraud on capital spirituality audit results quality as moderating factors. The technique of taking respondents in this study uses the non-probability sampling technique with the method used purposive sampling on criteria: 1) auditors working in public accountants in Bali and Lombok; 2) auditors having periods minimum 1-year work; 3) the auditor has an accounting education background. The processed data is primary data through a survey by distributing questionnaires which are then analysed by Amos software with structural equation modelling analysis techniques. The results of this study indicate that partially the variables of auditor experience, independence, professional skepticism, and the ability to detect fraud have a significant positive effect on audit results. Other findings, partially the auditor experience variable, independence, professional skepticism, and the ability to detect fraud has a significant positive effect on spiritual capital. However, in this study, the mediation of spiritual capital cannot mediate exogenous and endogenous relationships in the audit environment.

Vibrational circular dichroism spectroscopy in the C-D, XY, and XYZ stretching region.

Vibrational circular dichroism (VCD) spectroscopy is a powerful technique for structural analysis of chiral molecules, but information available from VCD spectra of large molecular systems can be limited by severe overlap of vibrational bands. While common chiral molecules do not absorb in the 1900-2400 cm-1 region, observation of VCD signals in this spectrally-isolated region is possible for molecules containing C-D, XY, and XYZ chromophores. Thus, a strategic introduction of these chromophores to a target molecule may produce VCD signals informative for molecular structures. VCD spectroscopy in the 1900-2400 cm-1 region is a rather unexplored research field and its basic properties remain to be investigated. This perspective article discusses insight obtained so far on the usefulness and physicochemical aspects of VCD spectroscopy in this region with briefly summarizing previous experimental VCD studies including classic examples as well as our recent results. We show that anharmonic effects such as overtones and combination bands often complicate VCD patterns. On the other hand, some molecules exhibit characteristic VCD signals that can be well interpreted by harmonic DFT spectral calculations for structural analysis. This article also discusses several examples of the use of this region for studying solute-solvent interactions and for VCD signal augmentation.

Variable functioning and its application to large scale steel frame design optimization

To solve complex real-world problems, heuristics and concept-based approaches can be used to incorporate information into the problem. In this study, a concept-based approach called variable functioning (Fx) is introduced to reduce the optimization variables and narrow down the search space. In this method, the relationships among one or more subsets of variables are defined with functions using information prior to optimization; thus, the function variables are optimized instead of modifying the variables in the search process. By using the problem structure analysis technique and engineering expert knowledge, the Fx method is used to enhance the steel frame design optimization process as a complex real-world problem. Herein, the proposed approach was coupled with particle swarm optimization and differential evolution algorithms then applied for three case studies. The algorithms are applied to optimize the case studies by considering the relationships among column cross-section areas. The results show that Fx can significantly improve both the convergence rate and the final design of a frame structure, even if it is only used for seeding.

Hexamethylenetetramine functionalized graphene oxide-alginate beads nanocomposite as efficient sorbent for dye from aqueous solution

In this study, a novel eco-friendly sorbent, hexamethylenetetramine (HMTA) functionalized calcium alginate (AG) immobilized graphene oxide (GO) composite (AG-GO-HMTA) and hexamethylenetetramine functionalized calcium alginate composite (AG-HMTA) were prepared. Adsorption factors including pH impact, contact time, initial dye concentration, dosage, selectivity and reusability on methylene blue (MB) removal from water were investigated. The prepared sorbents were characterized using structural (e.g. XRD, FT-IR, EDAX), thermal (e.g. TGA, DTG), and morphological (e.g. SEM, BET) analysis techniques. The equilibrium adsorption data was described by the Langmuir and Freundlich isotherms, and the adsorption kinetic and thermodynamic parameters were investigated. The field studies and regeneration of the beads were investigated. AG-GO HMTA displays a well-defined porous structure and this desired morphology arising from high quality dispersion of HMTA within the AG-GO matrix. The highest adsorption capacities were observed at pH ∼ 5, meanwhile the adsorption of MB dye molecules, positively charged, onto the beads became faster due to strong electrostatic interactions. When the value of dosage is 0.01 g, the equilibrium concentration (mg/g) are maximum at 103, 110, 164, 168 mg/g for AG, AG-GO, AG-HMTA and AG-GO-HMTA, respectively. The present work shows that pseudo first order could describe the MB adsorption onto AG while it couldn't describe the MB adsorption onto the functionalized sorbents due to the hybrid materials complicity.

TPACK Towards ICT Integration: Does Creativity Have a Moderating Effect?

<span>The purpose of this study was to examine an effect of technological pedagogical and content knowledge (TPACK) on information and communication technology (ICT) integration in Indonesia with moderated by creativity. The data for this study was taken from respondents consisting of 405 Economic Teachers using voluntary sampling techniques. The survey method for this quantitative research was conducted by distributing questionnaire to respondents and were developed according to current condition and have fulfilled the requirements for confirmatory analysis test. Inferential analysis using a structural equation model analysis technique with moderating effect shows that TPACK has a positive and a significant effect on ICT integration (β = 0.143, p = 0.008<0.05). The interaction of creativity with TPACK has no positive and no significant effect on ICT integration (β = -0.037, p = 0.238>0.05). The creativity has a positive effect and significant effect on ICT integration (β = 0.513, p = 0.00<0.05). Based on these study results, variable creativity is not a pure moderator rather moderator predictor which means it acts as a predictor or mediator variable. This study can provide useful information that can be used as a stakeholder in providing teachers with opportunities to increase their creativity or as the foundation for future research into measuring teacher creativity as a predictor or mediator variable.</span>

Glass as a biomaterial: strategies for optimising bioactive glasses for clinical applications

Bioactive glasses were the first synthetic materials to bond to human body tissue, making them ideal for replacing and regenerating bone. Since their first development over half a century ago, many new bioactive glass compositions have been developed for medicine and dentistry. This paper looks at different design strategies employed over the years as well as aspects of glass structure relevant to optimising bioactive glass performance. Statistical compositional series allowed for getting an overview of various compositions and their properties. Since the improvement of structural analysis techniques, particularly solid-state NMR, we can directly relate several bioactive glass properties to the atomic structure, i.e. the spatial arrangement of atoms. Such detailed understanding of the impact of composition and structure on bioactive glass properties enables us to minimise the number of compositions in preclinical and clinical tests needed to confirm positive tissue responses.

Assessing Service Quality and Customer Satisfaction of Electric Utility Provider’s Online Payment System during the COVID-19 Pandemic: A Structural Modeling Approach

The COVID-19 pandemic has rapidly changed people’s lives, especially technological advancements. Most service industries have opted to adopt online payments since the pandemic happened. Electric utility companies are one of the major industries that utilize online payments as an alternative mode of payment to traditional cash payments to minimize person-to-person contact. The current study aimed to assess electric utility companies’ service quality and customer satisfaction to improve the payment system. The study was conducted in Occidental Mindoro Electric Cooperative, Inc. (OMECO), which utilized an online payment system due to COVID-19-protocol. The research model comprises 60 questionnaires with ten sections developed from the literature and distributed to 400 participants. The data were analyzed using the structural equation modeling and path analysis technique. The results showed that Online Payment Security had the most positive effect on service quality, thus affecting customer satisfaction. Moreover, tangibility, reliability, online payment method, and COVID-19-protocol positively affected service quality. While reliability, assurance, and empathy had a negative effect on the service quality of OMECO. Aligning with the result, OMECO was poorly evaluated by the participants in terms of empathy, assurance, responsiveness, and reliability. Moreover, the result of the study can be used by major electric companies to improve their service in terms of online payment. Finally, the current research is one of the first studies that integrate service quality and customer satisfaction while utilizing the structural modeling approach.

Visualizing invisible NOx emissions and remodeling policy requirements within bidirectional supply-demand control

Substantial anthropogenic nitrogen oxides (NOx) emissions have attracted public concern because of its negative impacts on human health and eco-environment and become one of the major air pollutants in China during 14th National Five-Year Plan (FYP). Existing studies have made great contributions to the end-of-pipe NOx treatment but the evaluations of “invisible” emissions due to primary supply and final demand embedded within the whole supply chain are incomplete and the corresponding mitigation mechanisms remain unknown. Under the background of synergistic control for greenhouse gases and air pollution, the comprehensive rather than unilateral NOx control measures are necessary for achieving the maximization of emission reduction benefits. In this study, the environmentally extended Leontief- and Ghosh-based input-output sub-models were constructed and weighted average structural decomposition analysis technique was incorporated into the model framework for quantifying and decomposing the both demand-driven and supply-push NOx emissions of the whole socioeconomic industrial system of China during 2007–2017. Here we show that the total NOx emissions over China presented inverted U-shaped trend with the change rates of 19.6% and 16.9% during 2007–2017, and over 40% and 70% of this are embedded within the intersectoral supply-push and demand-driven intersectoral NOx flows. Construction sector contributed more than average 35% of national consumption-based NOx emissions, which mainly attributed to high-NOx-intensive fixed capital formation. Meanwhile, comprehensive control is essential for heavy industry sector due to its high proportion of national NOx emissions under all of the three perspectives. Air pollution control is a vital but long-term project, the obtained results and policy implications of this study could not only promote the NOx emission reduction from supply-demand perspective, but also provide more holistic and insightful enlightenment for decision-makers to consider the air quality improvement strategies from a systemic and comprehensive perspective.

How brand ambassador and trust on consumer purchase decisions of fashion products in the digital era

One of the changes happening in the current new world era is the phenomenon of brand ambassadors, which are one of the determinants of what consumers want to buy. With today's advancements in digital technology, do consumers care more about who the model is for a product, and if they increase their trust in that model, will a purchase necessarily happen? The purpose of this research is to examine the effect of brand ambassador and trust variables on consumer shopping decisions. In this study, the researcher used three variables, ten dimensions where each dimension was represented by two indicators so that in this study there were twenty indicators, which would later be changed in the form of questions to respondents. The population used is consumers who have shopped for fashion products using brand ambassadors. Given that the population is very large, the researchers used quota sampling to determine the number of samples. The study used 5 times the number of indicators, so a sample of 100 respondents was processed through the Structural Equation Modeling analysis technique of AMOS software. The results of data processing show that brand ambassadors and trust significantly influence consumers' purchasing decisions.

Mechanisms and novel performance of ZrO2/Fe3O4 composite for phosphate recovery from wastewater

In this study, a composite material of Fe3O4 with excellent physical adsorption and ZrO2 with excellent chemical adsorption properties was synthesized to maximize the phosphate recovery efficiency in water. Fe3O4, ZrO2, and Fe3O4/ZrO2 were prepared using co-precipitation and characterized using various surface and structural analysis techniques. Fe3O4 exhibited both physical and chemical adsorption mechanisms, as evidenced by its pseudo-first- and pseudo-second-order kinetics during the adsorption/desorption process, while the dominant adsorption mechanism for ZrO2 was chemical adsorption. The adsorption mechanism of Fe3O4/ZrO2 shows physical adsorption by electrostatic attraction followed by chemical adsorption in which potential bidentate inter-complex and monodentate are formed. From the hydroxyl group analysis, it can be seen that the hydroxyl radicals increased by about 3.5 times or more due to the presence of Fe3O4 on the surface of ZrO2. Overall, the synthesis of Fe3O4/ZrO2 successfully improved the low adsorption performance of Fe3O4 while ameliorating the disadvantages of ZrO2.

Contributors and drivers of Chinese energy use and intensity from regional and demand perspectives, 2012-2015-2017

China has been experiencing significant energy use transition accompanied by emphasizing on dual control of energy (e.g. energy consumption and energy intensity). Energy use was expected to present obvious spatial characteristics and differentiated contributions across regions. A systematic energy analysis was carried out to 31 regions (including Tibet) in China for investigating the contributors to national achievements and key drivers of regional energy use. With the help of multi-region input-output model (MRIO) and structural decomposition analysis (SDA) techniques, we found that the aggregate energy use in China has been advanced effectively with a declined increasing total energy consumption and accelerated decreasing total aggregate energy intensity. From regional perspective, Eastern region contributed the most characterized by greater total embodied energy consumption and lower aggregate embodied energy intensity, such as Shandong, Hebei and Jiangsu. From demand perspective, regional energy use has been dramatically determined by investment, consumption and exports in sequence. The changes in regional energy use have been tremendously influenced by the sectoral energy intensity and domestic production structure with differentiated performance across regions. According to additive and multiplicative SDA results, two different regional energy conservation paths, i.e. efficiency- and structure-oriented improvements, were identified for China.

An improved explicit time-marching procedure with b-spline interpolation and weighted residual technique for structural seismic response analysis

In this work, an improved calculation procedure based on an explicit time integration method is formulated for structural seismic response analysis. The mathematical derivation and unified calculation procedure based on b-spline interpolation and weighted residual technique are given for seismic response analysis. The calculation procedure is improved for Bouc-Wen hysteresis nonlinear system. The explicit method has desirable algorithm properties including stability and accuracy properties. The stability interval of the proposed method is smaller than that of the composite method proposed by Noh and Bathe. The numerical examples illustrate the proposed method can achieve much high accuracy and efficiency compared with the competitive methods.

2D/2D Inorganic/Organic Hybrid of Lead-Free Cs2AgBiBr6 Double Perovskite/Covalent Triazine Frameworks with Boosted Charge Separation and Efficient CO2 Photoreduction.

Heterojunction construction, especially the inorganic/organic hybrids, is regarded as a universal and effective strategy to achieve high-performance photocatalysts. Herein, a 2D/2D inorganic/organic hybrid photocatalyst was constructed by the electrostatic self-assembly of the lead-free double-perovskite of Cs2AgBiBr6 nanosheets (NSs) and covalent triazine framework (CTF) NSs. The resultant Cs2AgBiBr6/CTF-1 (CABB/CTF-1) hybrid possessed a large surface-to-surface contact area, ensuring intimate interfacial interaction and efficient charge transfer/separation. Meanwhile, the periodical pore structure of CTF-1 endowed the CABB/CTF-1 hybrid with enhanced CO2 adsorption/activation capacity. Consequently, the 2D/2D CABB/CTF-1 hybrid exhibited a remarkable photocatalytic performance toward CO2 reduction. Based on the band structure analysis and various characterization techniques, for example, X-ray photoelectron spectra and electron spin resonance, an S-scheme charge transfer mechanism was proposed. This study presents a new protocol for designing 2D/2D inorganic/organic hybrid photocatalytic systems, which hold great potentials in solar fuel applications.

Molecular dynamics simulation of minor Zr addition on short and medium-range orders of Cu-Zr metallic glass.

The compositional dependence of the atomic structure and glass-forming ability (GFA) was systematically studied in a binary alloy series Cu100-xZrx (x = 0.5, 1.0, 2.0, 3.0, 5.0, 7.0, 10.0) by molecular dynamics simulations. Several structural analysis techniques are adopted to find a direct relationship between the atomic structures and GFA by minor Zr addition. The simulation results confirm that the difference among the critical cooling rates proves the enhancement of GFA. It is found that the Zr addition can enhance the icosahedra short-range order (SRO). From another side, in terms of MRO, the addition of Zr can enhance interpenetrating icosahedra connection which will give rise to the Bergman-icosahedra medium-range order, resulting in a more stable, more compact, and more complex structures, which is responsible for the enhanced GFA in CuZr alloys. Furthermore, the five-fold symmetry governs the formation of the amorphous state and may behave as a principal indication of the formation of the glass state during the cooling process. We also found a critical Zr content of 3%, below which the effect of Zr on the structures is not obvious. However, when the Zr content is higher than 3%, the Zr can rapidly change the structures of the liquid and glassy structure. These results are helpful for understanding the GFA of CuZr alloys.

Genetic diversity and population structure of wild and cultivated Crotalaria species based on genotyping-by-sequencing.

Crotalaria is a plant genus that is found all over the world, with over 700 species of herbs and shrubs. The species are potential alternative food and industrial crops due to their adaptability to different environments. Currently, information on the genetic diversity and population structure of these species is scanty. Genotyping-by-sequencing (GBS) is a cost-effective high-throughput technique in diversity evaluation of plant species that have not been fully sequenced. In the current study, de novo GBS was used to characterize 80 Crotalaria accessions from five geographical regions in Kenya. A total of 9820 single nucleotide polymorphism (SNP) markers were obtained after thinning and filtering, which were then used for the analysis of genetic diversity and population structure in Crotalaria. The proportion of SNPs with a minor allele frequency (maf) > = 0.05 was 45.08%, while the Guanine-Cytosine (GC) content was 0.45, from an average sequence depth of 455,909 reads per base. The transition vs transversion ratio was 1.81 and Heterozygosity (He) ranged between 0.01-0.07 in all the sites and 0.04 to 0.52 in the segregating sites. The mean Tajima's D value for the population was -0.094, suggesting an excess of rare alleles. The fixation index (Fst) between the different populations based on the Wright Fst (1943) ranged from 0.0119 to 0.066 for the Eastern-Western and Nairobi-Western populations. Model based techniques of population structure analysis including structure, k-means and cross-entropy depicted eight clusters in the study accessions. Non-model based techniques especially DAPC depicted poor population stratification. Correspondence Analysis (CA), Principal coordinate analyses (PCoA) and phylogenetic analysis identified a moderate level of population stratification. Results from this study will help conservationists and breeders understand the genetic diversity of Crotalaria. The study also provides valuable information for genetic improvement of domesticated species.

A CROSSECTIONAL STUDY OF NUTRITIONAL CULTURE ON THE ROLE OF A FATHER IN MADURESE FAMILY AS A EFFORT TO PREVENTING TOTAL STUNTING IN BANGKALAN DISTRICT

In preventing stunting, fathers have a big role in the first 1000 days of life, a father plays a role in maintaining the nutritional stability of the family and provide the psychological needs of mothers and children. Culture also determines how the family pattern of the family fulfill the nutrition of children under five years old. The purpose of this study was to determine the role of fathers in the nutritional culture care for the Madurese family as an effort to prevent stunting in toddlers.
 The research design used was observational with a cross sectional approach. The research variables include exogenous variables of Madura society parenting culture, the role of fathers and endogenous variables of stunting prevention. The research population of toddlers aged 2-4 in the play group in Bangkalan District in 2021 amounted to 31 schools. The number of samples is 270 toddlers. Sampling technique using Cluster Random Sampling. The instrument used for data collection is a questionnaire. Structural equation modeling-SEM data analysis technique based on variance or component based SEM, which is called partial least square (PLS).
 The results showed that the culture of nutrition care for the Madurese family affects the role of fathers in preventing stunting in toddlers, the culture of nutritional care in the Madurese family affects the prevention of stunting in toddlers and the role of the father affects the prevention of stunting in toddlers by the family. This shows that fathers have a big role in the growth process of toddlers in fulfill the needs of nutritions. The culture that exists in the Madurese family should not be an obstacle for fathers to play a role in the growth and development of toddlers to prevent stunting

Effect of technological and digital learning resources on students' soft skills within remote learning: The mediating role of perceived efficacy

AbstractThe study analyses the effects of the technological and digital learning resources (DLRs) on the development of students' soft skills (SSk) in remote learning, mediated by the perceived efficacy of students in this modality of education. The study employed a survey research method, and the data were collected through a self‐administered questionnaire. Participants included 637 students experiencing remote learning during the second COVID‐19 lockdown in the north of Portugal (between 1 and 15 March 2021). The structural equation modelling analysis technique tested the hypothesized model. The study showed that technological and DLRs were strongly interconnected. The results supported our hypotheses, evidencing that, in remote learning, the adequacy of DLRs had a direct effect on the development of SSk, presenting the efficacy perceived by the students as a mediator of this relationship. The study demonstrated that, with the experience of remote learning, students perceived the development of their SSk, which is consistent with the literature review we carried out. Implications of these findings are discussed, considering the literature on technology‐mediated learning and the development of human resources SSk in the context of the digital transition.

Towards low-carbon domestic circulation: Insights from the spatiotemporal variations and socioeconomic determinants of emissions embedded within cross-province trade in China

For a country like China with unbalanced development pattern among provinces, domestic circulation (i.e., cross-province trade) is important for the long-term stability and prosperous development of economic market. However, with the rapid advance of integration of domestic regional economy, while expanding the internal market scale and deepening the provincial division of labor network for promoting the economic growth, the carbon emissions embedded within the cross-province traded products and services cannot be underestimated. Under the background of climate-trade dilemma, it is necessary to exploring the spatiotemporal variations and socioeconomic determinants of provincial “invisible” carbon emissions for a better understanding of trade-induced eco-environmental effects. To that end, this study developed an environmental-economic system model through integrating the environmentally extended multiregional input-output method and weighted average structural decomposition analysis technique to explore the trade-related emissions at the provincial level and generate the mitigation-management strategies for decisionmakers. Overall, more than half the emissions were embedded within cross-province goods and services trade over the whole study period. Furthermore, the distribution of traded emissions showed obvious spatial heterogeneity and great unbalance was existed between provincial imports and exports. Among all provinces, carbon surplus provinces were always more than deficit ones and the trading patterns of approximately 65% regions remained unchanged during 2007–2017. Remarkably, the emissions trading pattern undergone transition from carbon deficit to carbon surplus in provinces like Henan, Hubei, Guizhou, and so on. Conversely, provinces like Jilin, Shanghai, and Xinjiang showed opposite change. With the prevalence of online payment and electronic commerce in the future, the central and sub-national government could consider launching a pilot project for the design and creation of personal carbon consumption account in the carbon surplus provinces such as Guangdong, Henan, and Jiangsu. Meanwhile, for the provinces with larger carbon exports, it is necessary to establish the horizontal high technical transfer channels and vertical compensation mechanisms such as financial subsidies for improving the low-carbon production level. Our findings provided a holistic depict of national traded emissions at the provincial level, highlighting the importance of cross-province emission effect in exploring ways to promote the low-carbon transition of domestic circulation and fulfill the high-quality development of ‘dual circulation’ new pattern and successful achievement of ‘double carbon’ solemn commitment.