Revealing the correlation between adsorption energy and activation energy to predict the catalytic activity of metal oxides for HMX using DFT

Traditional selection of combustion catalysis is time-consuming and labor-intensive.Theoretical calculation is expected to resolve this problem.The adsorption energy of HMX and O atoms on 13 metal oxides was calculated using DMol3,since HMX and O are key substances in decomposition process.And the relationship between the adsorption energy of HMX,O on metal oxides(TiO_(2),Al_(2)O_(3),PbO,CuO,Fe_(2)O_(3),Co_(3)O_(4),Bi_(2)O_(3),NiO)and experimental T30 values(time required for the decomposition depth of HMX to reach 30%)was depicted as volcano plot.Thus,the T30 values of other metal oxides was predicted based on their adsorption energy on volcano plot and validated by previous experimental data.Further,the adsorption energy of HMX on ZrO_(2)and MnO_(2)was predicted based on the linear relationship between surface energy and adsorption energy,and T30 values were estimated based on volcano plot.The apparent activation energy data of HMX/MgO,HMX/SnO_(2),HMX/ZrO_(2),and HMX/MnO_(2)obtained from DSC experiments are basically consistent with our predicted T30 values,indicating that it is feasible to predict the catalytic activity based on the adsorption calculation,and it is expected that these simple structural properties can predict adsorption energy to reduce the large quantities of computation and experiment cost.

Project-based Language Learning: an Activity Theory Analysis in SOE Language Learning

This study focuses on the effectiveness of the project-based language learning(PBLL) in a college Secretarial Oral English(SOE) Module. Student reflections of the language project work have been analyzed through Activity Theory. Moreover,Data has been collected and categorized based on the components of complex human activity: the subject, object, tools(signs,symbols, and language), the community in which the activity take place, division of labor, and rules. The findings theoretically support the outcome of project-based language learning which align with the object of the activity.

Integrating the valence theory and the norm activation theory to understand consumers’ e-waste recycling intention

Electrical and electronic waste(e-waste)is a growing challenge,matching the widespread boom in the use of information and communication technology.Opposite to an alarming increasing amount of e-waste,a low rate of consumer engagement in ensuring the proper disposal of such materials intensifies the pressure on the exist‐ing e-waste crisis.To deal with this thorny problem,it is of great interest to grasp consumers’disposal and re‐cycling behavioral intentions.Therefore,this study attempts to understand complementary perspectives around consumers’e-waste recycling intention based on the integration of the valence theory and the norm activation theory.Four data mining models using classification and prediction-based algorithms,namely Chi squared automatic interaction detector(CHAID),Neural network,Discriminant analysis,and Quick,unbiased,efficient statistical tree(QUEST),were employed to analyze a set of the 398 data collected in Vietnam.The re‐sults revealed that the social support value is by far the most critical predictor,followed by the utilitarian value,task difficulty,and monetary risk.It is also noteworthy that the awareness of consequences,education background,the ascription of responsibility,and age were also ranked as critical affecting factors.The lowest influential predictors found in this study were income and gender.In addition,a comparison was made in terms of the classification performance of the four utilized data mining techniques.Based on several evalua‐tion measurements(confusion matrix,accuracy,precision,recall,specificity,F-measure,ROC curve,and AUC),the aggregated results suggested that CHAID and Neural network performed the best.The findings of this research are expected to assist policymakers and future researchers in updating all information surround‐ing consumer behavioral intention-related topics focusing on e-waste.Furthermore,the adoption of data min‐ing algorithms for prediction is another insight of this study,which may shed the light on data mining applica‐tions in such environmental studies in the future.

Physical activity during pregnancy and the role of theory in promoting positive behavior change:A systematic review

Background: Physical activity(PA) during pregnancy provides physical and psychological benefits for mother and child. U.S. guidelines recommend ≥30 min of moderate exercise for healthy pregnant women most days of the week; however, most women do not meet these recommendations. Theory assists in identifying salient determinants of health behavior to guide health promotion interventions; however, the application of theory to examine PA among pregnant women has not been examined cohesively among multiple levels of influence(e.g.,intrapersonal, interpersonal, neighborhood/environmental, and organizational/political). Subsequently, this systematic review aims to identify and evaluate the use of health behavior theory in studies that examine PA during pregnancy.Methods: Articles published before July 2014 were obtained from Pub Med and Web of Science. Inclusion criteria applied were:(1) empiricallybased;(2) peer-reviewed;(3) measured factors related to PA;(4) comprised a pregnant sample; and(5) applied theory. Fourteen studies were included. Each study's application of theory and theoretical constructs were evaluated.Results: Various theories were utilized to explain and predict PA during pregnancy; yet, the majority of these studies only focused on intrapersonal level determinants. Five theoretical frameworks were applied across the studies—all but one at the intrapersonal level. Few determinants identified were from the interpersonal, neighborhood/environmental, or organizational/political levels.Conclusion: This systematic review synthesized the literature on theoretical constructs related to PA during pregnancy. Interpersonal, community,and societal levels remain understudied. Future research should employ theory-driven multi-level determinants of PA to reflect the interacting factors influencing PA during this critical period in the life course.

The Role of Trait Activation Theory in Occupational Behavior:A Systematic Review

The Trait Activation Theory(TAT)is widely regarded as the most influential personality theory approach in psychology.The purpose of this study is to analyze the TAT’s role in the contemporary workplace.Which personality traits are more likely to predict work success?Which characteristics should businesses prioritize throughout the recruiting and selection processes?According to the Trait Activation Theory,what is the significance of motivation in the workplace and how can employers find employees who can be more productive,efficient,and involved in the organization’s goals?A systematic review of past recent research was used to answer the questions raised above.Following the gathering and examination of multiple recent publications on the issue,it was determined that the use of this model had a favorable impact on individual and group performance,working relationships,manager job performance,and workplace creativity.

An Efficient Boron Source Activation Strategy for the Low‑Temperature Synthesis of Boron Nitride Nanotubes

Lowering the synthesis temperature of boron nitride nanotubes(BNNTs)is crucial for their development.The primary reason for adopting a high temperature is to enable the effective activation of highmelting-point solid boron.In this study,we developed a novel approach for efficiently activating boron by introducing alkali metal compounds into the conventional MgO–B system.This approach can be adopted to form various low-melting-point AM–Mg–B–O growth systems.These growth systems have improved catalytic capability and reactivity even under low-temperature conditions,facilitating the synthesis of BNNTs at temperatures as low as 850℃.In addition,molecular dynamics simulations based on density functional theory theoretically demonstrate that the systems maintain a liquid state at low temperatures and interact with N atoms to form BN chains.These findings offer novel insights into the design of boron activation and are expected to facilitate research on the low-temperature synthesis of BNNTs.

Activity Theory Based Ontology Model for Efficient Knowledge Sharing in eHealth

Knowledge sharing has become an important issue that challenges the efficient healthcare delivery in eHealth system. It also rises as one of the most demanding applications with reference to dynamic interactivities among various healthcare actors (e.g. doctors, nurses, patients, relatives of patients). In this paper, we suggest an activity theory based ontology model to represent various healthcare actors. The goal of the suggested model is to enhance interactivities among these healthcare actors for conducting more efficient knowledge sharing, which helps to design eHealth system. To validate the feasibility of suggested ontology model, three typical use cases are further studied. A questionnaire based survey is carried out and the corresponding survey results are reported, together with the detailed discussions.

Activity theory and second language acquisition

As recently as 1999, activity theory, one of the sub-theories of sociocultural theory, was described as ＂a well kept secret＂, now is one of the most popular theories in second language acquisition. In this article, the author will present a few research projects that adopt activity theory to investigate language learning, to show how activity theory brings new insights into language acquisition.

The Activation and Application of Schema Theory in Pre-listening Activity

In this paper,the author will base on the important function of schema applied in teaching English listening,analyze the definition and classification of schema theory.Then,explain how important it is in pre-listening activities to activate students’schema.

Application of Structuration Theory and Activity Theory in Enterprise Resources Planning Systems Implementation for Universities

An integration of organization culture in the conceptualization and development of Enterprise Resource Planning Systems （ERPs） is critical for an organization to reap potential benefits of the system. In this paper, the authors present an analytical approach through the Structuration Theory： How a university can assess its culture for the purposes of design and development of the ERPs. The authors extend the Structuration Theory by integrating it with the Activity Theory to provide the means of evaluating the activities that the system is to perform. The modified Orlikowski model is applied to depict the relationship between institutional properties, human agents, and technology in the university setup and how this offers a more inclusive approach to ERP systems development and implementation.

A study on the Application of the Activity Theory to Leaming Activity Design of MOOC in English Grammar Teaching

MOOC has become the topic of the education reform in recent years. From activity theory point of view, meaningful learning is an active, conscious, constructive, and socially medicated practice that includes reciprocal intention-action-reflection activities. This paper aims to try to give a MOOC learning activity design model in grammar teaching which tries to offer a reference for the MOOC teaching in grammar lesson.

Literature Review on Motivation and Activity Theory

Since more and more study is focusing on EFL and ESL teaching, new concepts and theories borrowed from other related fields come out. Rising in the 20th century, the conception of motivation comes from the sociocultural perspective of Vygotsky and has influential effect on English language teaching all over the world. This paper gives an overview on motivation and activity theory which are globally recognized in recent years.

Thermodynamic model of lead oxide activity in PbO-CaO-SiO_2-FeO-Fe_2O_3 slag system

According to the ion and molecule coexistence theory, a thermodynamic model of lead oxide activity in PbO-CaO-SiO2-FeO-Fe2O3 slag system was established at the temperature of 1273-1733 K. The activities of Pb O in slag were calculated, and their equal activity curves were plotted. The influences of slag basicity Q, iron oxide rate R and temperature T on activity NPb O and activity coefficient γPbO were also investigated. Results show that the calculated values of γPb O are in good agreement with the reported experimental data, showing that the model can wholly embody the slag structural characteristics. NPbO departures positively from Raoult values, and increases with increasing Pb O content in slag but changes little with T. γPbO increases with increasing Q, and goes through the maximum with increasing R for basic slag（Q0.3）. Results can be applied to the thermodynamic research and operational optimization of modern lead smelting technologies.

The Application of Goal-Setting Theory in the Second Classroom Teaching Activities of College English

Interest is the precondition and motivation for people's accomplishment.However,due to the exam-oriented system,millions of parents and teachers neglect the interests of children,and our children nearly forget their interests or hobbies.Based on different interests of children,the thesis analyzes how to apply the goal-setting theory in the second classroom teaching activities of College English,using the example of Lushan College of Guangxi University of Technology.

Density Functional Theoretical Study on Antioxidant Activity of Four Anthocyanins from Purple Sweet Potato

This study aimed to analyze the antioxidant mechanism of four different anthocyanins in purple sweet potato. The DPPH test and the lipid peroxidation inhibition ability test were used to analyze the in vitro antioxidant activity of four anthocyanins, and then the optimal structure, bond dissociation energy(BDE) and ionization potential(IP) of the anthocyanins and their simplified molecular models were analyzed by density functional theoretical study, and the antioxidant mechanisms were explored. The results showed that OH-4′ phenolic hydroxyl group of the four anthocyanins has the highest activity, and its bond dissociation energy is less than that of resveratrol. The theoretical calculation results of antioxidant activity are consistent with the results of in vitro antioxidant tests. The results showed that anthocyanins of purple sweet potato have good antioxidant activity, and the DFT method provides a powerful theoretical basis for the development of anthocyanin antioxidant activity.

Empowering youth sport environments: Implications for daily moderate-to-vigorous physical activity and adiposity

Background: Evidence suggests involvement in youth sport does not guarantee daily guidelines for moderate-to-vigorous physical activity(MVPA) are met, and participation may not mitigate the risks associated with physical inactivity. The need to promote higher habitual MVPA engagement amongst children active in the youth sport context has therefore been underlined. Framed by self-determination theory, the aim of the present study was to examine the implications of the motivational climate created in youth sport, for children's daily engagement in MVPA and associated adiposity. Specifically, we sought to test a motivational sequence in which children's perceptions of an empowering coach-created motivational climate were related to autonomous and controlled motivation, which in turn predicted sport-related enjoyment. Finally, enjoyment was assumed to predict accelerometer assessed daily MVPA and, following this, adiposity.Methods: Male and female youth sport participants aged 9–16 years(n = 112) completed multi-section questionnaires assessing their perceptions of the motivational climate created in youth sport(i.e., autonomy supportive, task involving, socially supportive), autonomous and controlled motivation, and sport-related enjoyment. Daily MVPA engagement was determined via 7 days of accelerometry. Percent body fat(BF%) was estimated using bio-electrical impedance analysis.Results: Path analysis revealed perceptions of an empowering motivational climate positively predicted players' autonomous motivation, and in turn, sport-related enjoyment. Enjoyment was also significantly negatively related to players' BF%, via a positive association with daily MVPA.Conclusion: Fostering more empowering youth sport environments may hold implications for the prevention of excess adiposity, through encouraging higher habitual MVPA engagement. Findings may inform the optimal design of youth sport settings for MVPA promotion, and contribute towards associated healthy weight maintenance amongst youth active in this context. Longitudinal and intervention studies are required to confirm these results.

Children's expectancy beliefs and subjective task values through two years of school-based program and associated links to physical education enjoyment and physical activity

Purpose：The present study examined the patterns of children＇s expectancy beliefs and subjective task values through the Physical Activity as Civil Skill Program and associated links to physical education enjoyment and total physical activity.Methods：The sample comprised 401 children aged 9–13 years from 3 small towns located in North-East Finland.All children received school-based activities across 2-year program from Grades 5 to 7.The present data were collected using questionnaires across 3 measurement phases during 2012–2014.Results：The levels of expectancy beliefs and subjective task values indicated to be relatively high and the development was stable through the program,especially in terms of expectancy beliefs,attainment value,and cost.In contrast,interest value and utility value decreased over the particular period of time.Boys believed they are physically more competent when compared to other students and valued physical education classes more important than girls.In addition,the higher the physical activity level the children reported,the higher the physical education enjoyment they perceived.Conclusion：The current program including actions to increase physical activity through manipulation of psychological and physical school environment modification indicated to be an effective strategy to prohibit declining levels of children＇s expectancy beliefs and task values.

Factors Related to Engaging in Physical Activity: A Mixed Methods Study of Female University Students

Objective: As a needs assessment for intervention, quantitative and qualitative methods were used to examine attitude, subjective norms, perceived behavioral control, intention, knowledge, and weight control status related to physical activity in female university students within the Theory of Planned Behavior (TPB). Methods: A two-phase mixed method design was used. In Phase I, 362 students participated in an online survey, and in Phase II, 33 students participated in five focus group discussions. Ages of participants ranged from 18 to 45 years old, with 18 - 25 year olds making up over 74% of the sample. Results: Attitude, subjective norms, and perceived behavioral control, along with weight control status of trying to lose weight, were found to be significant predictors of intention to follow physical activity recommendations, which in turn were the strongest predictor of physical activity. Knowledge was not found to be significant. Group discussions revealed barriers to meeting physical activity recommendations, which included lack of companionship and social support, lack of motivation, time and cost restrictions, and lack of privacy in the gym. Social norms exerted both positive and negative influences. Conclusion: The mixed method approach provided a deeper insight into the influential factors pertaining to physical activity among female students, and results could be used in further research to develop effective interventions.

Motivational processes in physical education and objectively measured physical activity among adolescents

Purpose:Grounded in self-determination theory(SDT),the present study tested how students’perceptions of autonomy support from physical education teachers predicts objectively measured moderate-to-vigorous physical activity(MVPA)of adolescents.According to SDT,it was expected that psychological needs and autonomous and controlled forms of motivation would mediate these relationships.Methods:Students(n=397)aged from 11 to 15 years in 17 different schools filled in questionnaires regarding SDT variables.In addition,objective MVPA was measured using an accelerometer(ActiGraph GT3X;ActiGraph,Pensacola,FL,USA)for 7 days.Structural equation modelling was used to examine the hypothesized relationships among the study variables.Results:The theory-based model showed a good fit with the data:x2=642.464,df=257;comparative fit index=0.932;non-normed fit index=0.921;root mean square error of approximation=0.062;root mean square error of approximation 90%confidence interval:0.054
0.067.As hypothesized,there was a significant and positive direct relationship between autonomy support and need satisfaction(b=0.81,p=0.001).In turn,need satisfaction positively predicted intrinsic motivation(b=0.86,p=0.001).Intrinsic motivation was positively related to MVPA(b=0.29,p=0.009).A significant indirect effect(b=0.20,p=0.004)supported the mediating role of psychological need satisfaction and intrinsic motivation in the relationship between perceived autonomy support and objectively measured MVPA.Conclusion:The findings of the current study support the applicability of the SDT-based model in explaining the antecedents of objectively measured MVPA of adolescents.To enhance adolescents’daily MVPA,special focus should be put on increasing their intrinsic motivation toward physical education.