Designing the framework of technological entrepreneurship ecosystem: A grounded theory approach in the context of Iran

The ecosystem approach, as a comprehensive way of understanding multi-aspect environments, has recently gained so much attention in entrepreneurship and innovation studies. The application of this approach has led to the introduction of the currently available ecosystem frameworks that are dealing with some issues such as infirm structure and heterogeneity of components. In this research, by adopting the grounded theory approach in the context of Iran, we defined a novel and comprehensive framework for the technological entrepreneurship ecosystem (TEE). Twenty-six in-depth and semi-structured interviews have been conducted and analysed through a modified grounded theory procedure. Seventy-four secondary sources were added to the study to expand the breadth of our analysis and reach a stronger saturation. The concluded framework comprised of four interconnected layers representing environmental conditions, entity domains, functional realms, and tech-entrepreneurial agents. In addition, we identified some general principles and rules as important underlying aspects of this framework. The inferred components and structure of this novel framework not only could enable us to design the relations between the ecosystem components, but also prompt and support further research on each dimension of the ecosystem.     

Lewis acid-oxygen vacancy interfacial synergistic catalysis over SO42−/Ce0.84Zr0.16O2–WO3–ZrO2 for N,N-diethylation of aniline with ethanol

Herein, a new mechanism involving Lewis acid-oxygen vacancy interfacial synergistic catalysis for aniline N,N-diethylation with ethanol was proposed, and the SO₄²⁻/Ce_0.84Zr_0.16O₂–WO₃–ZrO₂ catalyst (SCWZ) with both Lewis acid sites and oxygen vacancies was synthesized by the hydrothermal method, which shows better catalytic activity than the reported solid acidic catalysts. Besides, the SO₄²⁻/ZrO₂ (SZ) and SO₄²⁻/WO₃–ZrO₂ (SWZ) catalysts were also prepared and compared with SCWZ to investigate the synergistic effect of each component. The SO₄²⁻ and WO₃ mainly generate Lewis acid by bonding with ZrO₂, which is beneficial for the fracture of the N–H bond in aniline. The Ce_0.84Zr_0.16O₂ solid solution mainly plays a vital role in generating the oxygen vacancies as the interface active species, which can participate in stripping –OH from ethanol, then the carbocation will also be released, which only needs 1.3805 kcal/mol energy, calculated by density functional theory (DFT), to be input. In comparison, the traditional reaction mechanism needs the Brønsted acidic sites to promote the protonation of ethanol, then dehydration and subsequent formation of carbocation followed, and 108.6846 kcal/mol energy needs to be input, which is far higher than that of the new mechanism. The apparent activation energy (E_a) over SCWZ was measured by experiment to be 34.09 kJ/mol, which is much lower than that of SWZ (47.10 kJ/mol) and SZ (54.37 kJ/mol), illustrating comparatively preferable kinetics for SCWZ than that of SWZ and SZ. Besides, the conversion of aniline and selectivity to N,N-diethylaniline over SCWZ reach almost 100% and 73%, respectively. The SCWZ can be renewed for 4 times without rapid deactivation, and the longevity of SCWZ is longer than that of SWZ and SZ, as the loaded SO₄²⁻ and tetragonal ZrO₂ are stabilized by Ce_0.84Zr_0.16O₂ and WO₃, respectively.     

神经网络全局势函数在多相催化中的应用

当今的多相催化研究需要新的技术和方法从原子尺度上表征活性中心结构和反应中间体。本文作者课题组近期开发了理论模拟新技术来探索催化剂活性位点结构，即基于神经网络势函数的大规模原子模拟（LASP）软件中实现的全局神经网络势函数计算方法。本文介绍了该方法可以显著降低催化体系的计算代价，而维持与密度泛函理论同一级别的计算精度，从而解决多相催化中的许多复杂问题。本文对神经网络势函数方法的实现细节和目前已实现的应用场景进行了详细介绍。神经网络势函数可以用来预测材料晶体结构，理解高压氢化条件下TiO₂表面的结构演化和确定三元氧化物ZnCrO晶相中合成气制甲醇活性位点。最后文章分析了神经网络势函数的局限性和今后可能的三个研究方向，即材料性质预测、多元素体系神经网络势函数构造和化学反应拟合。     

Modeling managerial behavior in real options valuation for project-based environments

Project valuation, as a decision-making tool for initiating investments in projects, should be able to value project flexibilities and incorporate reasonable risk preferences of relevant decision makers. Real options valuation methods are the available approaches for valuing project flexibilities, whereas they have shortcomings in considering managers’ reasonable risk preferences in project decisions. Therefore, researchers have suggested approximating the perspective on risk of real options methods and practitioners in project management. This study proposes a fair real options valuation for project-based environments by a behavioral economic approach, which adopts binomial lattice method, Monte-Carlo simulation, and cumulative prospect theory. The results show that behavioral factors such as ‘risk attitude’ and ‘loss aversion’ should be accepted in project investment decisions while limited to an acceptable amount depending on the project conditions (e.g. uniqueness of decision-making scenarios). This research contributes to the project management domain by enhancing project investment decisions that include project flexibilities.     

Quantitative structure-properties relationship,molecular dynamic simulations and designs of some novel lubricant additives

Quantitative structure-properties relationship (QSPR) method was used to design some novel antioxidant lubricant additives, while molecular dynamics simulations were used to calculate their dynamic binding energies on steel and to hydrogen-containing DLC (a-C: H) crystal surfaces. 29 synthesized antioxidant lubricant additives were collected from literature and geometrically optimized by Spartan’14 version 1.1.2 software while Genetic Function Algorithm (GFA) method of the material studio version 8.0 software was used to build the predictive QSPR model. Four novel antioxidant lubricant additives were successfully designed out of which E)-3-(4-((3-amino-4-methylphenyl)diazenyl)-5-hydroxy-4H-pyrazol-3-yl)-2-argio-6,7-difluoroquinazolin-4(3H)-one with excellent property of 3.531295 (KOH/g) was found to be better than the one reported by other researchers. The dynamic binding energy results revealed that one of the designed additives was excellently bound to steel (?1120.11 kcal/mol) and to hydrogen-containing DLC (a-C: H) crystals surface (7814.156 kcal/mol) surfaces than its co-additives. This investigation shows that the entire studied antioxidant lubricant additive was found to be better bound to the steel surface than hydrogen-containing DLC (a-C: H) crystals surface. This study will help in synthesizing novel anti-oxidant lubricant additives with better additive properties that will slow the tendency of oil to oxidize and will not possess a threat to the environment as the structures do not contain zinc and phosphorus that could limit the operation of the catalytic converter in the exhaust pipe.     

Magneto-rotation-fibre-reinforced thermoelastic with gravity and energy dissipation

In this article, two theories of the generalized thermoelasticity Green-Naghdi theory (of type II and III) are applied, as well as the coupled theory to study the effect of magnetic field and rotation under influence of gravity on 2D problem of a fibre-reinforced thermoelastic. The normal mode analysis is used to obtain the expressions for the temperature, displacement components and the thermal stresses distributions. The resulting formulation is applied for two different concrete problems. The first concerns the case of a punch moving across the surface of semi-infinite thermoelastic half-space subjected to appropriate boundary conditions. The second deals with a thick plate subjected to a time-dependent heat source on each face. Numerical results are illustrated graphically for each problem considered. A comparison is made with the results predicted obtained by the two theories in the presence and absence of magnetic field, rotation and gravity field.     

Photoactive Earth‐Abundant Iron Pyrite Catalysts for Electrocatalytic Nitrogen Reduction Reaction

The generation of ammonia, hydrogen production, and nitrogen purification are considered as energy intensive processes accompanied with large amounts of CO₂ emission. An electrochemical method assisted by photoenergy is widely utilized for the chemical energy conversion. In this work, earth‐abundant iron pyrite (FeS₂) nanocrystals grown on carbon fiber paper (FeS₂/CFP) are found to be an electrochemical and photoactive catalyst for nitrogen reduction reaction under ambient temperature and pressure. The electrochemical results reveal that FeS₂/CFP achieves a high Faradaic efficiency (FE) of ≈14.14% and NH₃ yield rate of ≈0.096 µg min^?1 at ?0.6 V versus RHE electrode in 0.25 m LiClO₄. During the electrochemical catalytic reaction, the crystal structure of FeS₂/CFP remains in the cubic pyrite phase, as analyzed by in situ X‐ray diffraction measurements. With near‐infrared laser irradiation (808 nm), the NH₃ yield rate of the FeS₂/CFP catalyst can be slightly improved to 0.1 µg min^?1 with high FE of 14.57%. Furthermore, density functional theory calculations demonstrate that the N₂ molecule has strong chemical adsorption energy on the iron atom of FeS₂. Overall, iron pyrite‐based materials have proven to be a potential electrocatalyst with photoactive behavior for ammonia production in practical applications.     

Individual-based multi-objective optimal structured treatment interruption for HIV infection

In this paper, based on the measurable quantities from an individual patient that has infection to human immunodeficiency virus (HIV) and his/her condition is near to acquired immune deficiency syndrome (AIDS), individual-based multi-objective optimal treatments have been proposed. Firstly, the most effective parameters of the patient in computing Long-term non-progressor (LTNP) equilibrium are derived using global sensitivity analysis (GSA). To accomplish GSA effectively, Latin hypercube sampling (LHS) and partial rank correlation coefficients (PRCC) are utilized to rank each of the parameters based on each state of the 5-dimensional model. Then, these results are used by Dempster–Shafer (D–S) evidence theory (DSET) to rank the most effective parameters comprehensively. Now, these effective identified parameters are estimated using extended Kalman filter (EKF), which its covariance matrices are optimized based on particle swarm optimization (PSO) algorithm. Thus, the proposed methodology gives a calibrated model corresponding to the individual patient. Based on this calibrated model, the LTNP equilibrium related to the individual patient is derived. Using the derived individual-based LTNP equilibrium optimal structured treatment interruption (STI) strategies are extracted by defining suitable multi-objective optimization problem and solving it through using non-dominated sorting genetic algorithm-II (NSGA-II). The results demonstrate that the proposed optimal treatments are able to effectively reach LTNP equilibrium with using the minimum and maximum drug usage of 3.6% and 35.1% of full drug usage treatment. Meanwhile, the different optimal treatments give the decision-makers enough flexibility to choose the suitable treatment based on existing facilities and necessities.     

Understanding consumer resistance to the consumption of organic food. A study of ethical consumption,purchasing, and choice behaviour

Although the demand for organic food is growing globally, the mainstream consumption of organic food is far less. The present study attempts to understand the underlying reasons for consumer resistance toward consuming organic food using the theoretical framework of innovation resistance theory (IRT). The study further examines the association between different consumer barriers and purchase decisions (purchase intentions, ethical consumption intentions, and choice behaviour) at different levels of buying involvement and environmental concerns. The collected data, consisting of 452 consumers, were analyzed by structural equation modeling approach. The results showed that value barrier shared a negative association with purchase intentions and ethical consumption intentions. Ethical consumption and purchase intention were found to have a direct influence on choice behaviour. Additionally, the relationship between ethical consumption intention and choice behaviour is mediated by purchase intention. However, no significant differences have emerged based on the level of buying involvement and environment concerns. The findings of the study provide insight into public policymakers, marketers, suppliers, and consumer associations by enhancing their current understanding of buying behaviour of the growing organic food community.     

一种有效折扣证据源的冲突证据合成方法

为解决证据组合规则中一票否决和弱决策证据在低冲突情况下出现的反直观推理的现象，提出一种有效折扣证据源的冲突证据合成方法。首先根据证据的信任函数和似然函数求得证据间的相似度，然后求出证据之间的支持程度，并确定折扣因子，最后采用Dempster组合规则合成利用折扣因子修正后的证据源。数值算例分析结果表明，改进后的证据组合方法可以有效地处理证据冲突。