Component spectroscopic properties of light-harvesting complexes with DFT calculations

Photosynthesis is a fundamental process in biosciences and biotechnology that influences profoundly the research in other disciplines. In this paper, we focus on the characterization of fundamental components, present in pigment-protein complexes, in terms of their spectroscopic properties such as infrared spectra, nuclear magnetic resonance, as well as nuclear quadrupole resonance, which are of critical importance for many applications. Such components include chlorophylls and bacteriochlorophylls. Based on the density functional theory method, we calculate the main spectroscopic characteristics of these components for the Fenna-Matthews-Olson light-harvesting complex, analyze them and compare them with available experimental results. Future outlook is discussed in the context of current and potential applications of the presented results.     

煤巷高效快速掘进技术优化浅析

煤巷掘进效率低容易造成采掘接替紧张,以柠条塔煤矿S12002工作面胶运顺槽和辅运顺槽为工程背景,采用理论分析和现场工程对比试验相结合的方法,分析了制约巷道快速掘进各环节的因素,提出了优化控制对策。在减少顶板锚杆的支护数量,改良锚固方式并增大锚固长度和排距后,支护效率提高了20%,支护密度降低了30%,极大降低了顶板支护环节的时间;对掘进工艺进行优化后,将日单进水平从35 m左右提升到50~60 m左右,月单进水平从900 m提升到1500 m以上,创出了单日掘进75 m新水平,实现了高效快速掘进。实践表明,该方式现场成巷效果良好,可以满足煤巷高效快速掘进的需要。     

Statistics of ceramic strength: Use ordinary Weibull distribution function or Weibull statistical fracture theory?

“Weibull statistics” for strength distribution analysis refers to either the ordinary Weibull distribution function or the Weibull statistical fracture theory. The ordinary Weibull distribution function is an empirical distribution function on an equal footing with other type of classical empirical distributions such as normal and log-normal distributions for fitting the statistical data of various random variables nonexclusive to materials strength. It has no explicit physical meaning and cannot be used for size scaling and prediction of strength. The Weibull statistical fracture theory is a weakest-link statistical fracture model for a solid with the strength distribution of an elemental volume being described by the ordinary Weibull distribution function. It has the capability of size scaling and prediction of strength for specimens with different geometries and different loading modes. The three-parameter Weibull statistical fracture theory in uniaxial flexure of prismatic beams is reformulated and validated by both numerical and real strength experiments of different ceramics.     

Experimental and numerical assessment of grain boundary energies in polycrystalline uranium dioxide

Uranium dioxide ceramics are widely used as nuclear fuels. Thus, it is important to understand the role of the grain boundaries (GBs) which decisively govern the properties of these polycrystalline materials and subsequently determine their performances. Here, we report a coupled numerical - experimental approach enabling to assess GB energies. Firstly, GB formation energies (γ_gb) were computed for 34 symmetric tilt GBs in UO₂ with molecular dynamics simulations at 1700 K. The surface energies (γ_S) relative to the respective planes of these GBs were calculated as well. The Herring relation was then used to assess the dihedral angles Ψ of the corresponding GB grooves. Secondly, a UO₂ ceramic sample was annealed at 1673 K to obtain GB grooves. The CSL GBs of interest were identified by EBSD and their Ψ angles determined by AFM. Computed and measured Ψ values were found to be very close.     

Analysis of optoelectronic and trasnport properties of magnesium based MgSc2X4 (X=S,Se) spinels for solar cell and energy storage device applications

Intense research work is underway for identifying materials with potential applications in energy storage and energy harvesting systems. The magnesium based scandium chalcogenides have recently emerged as potential candidates for Mg batteries owing to their high Mg ionic conductivity and low electron conduction. At the same time, their band gaps are capable of absorbing electromagnetic radiations in visible to UV range; making them suitable for solar cell applications. In order to analyze the application of MgSc₂X₄(X = S, Se) compounds in energy devices, in this work we employ density functional theory calculations using the full potential linear augmented plane-wave method for examining their optoelectronic and thermoelectric properties. For the structural properties, the generalized gradient approximation functional designed for solids (PBEsol-GGA) has been used, while modified Becke and Johnson (mBJ) potential functional is used for computing the optoelectronic and transport properties. Our calculated optical properties indicate that these materials can find applications in solar cells. Moreover, the electronic transport properties computed using Boltzmann transport equation suggest carrier concentrations in MgSc₂S₄ to MgSc₂Se₄ spinels can be tuned for making them suitable for metal ion batteries.     

Stochastic characterization of the spectrum sharing game in ad-hoc networks

This work focuses on infrastructure-less ad hoc wireless networks where multiple transmitter/receiver pairs share the same radio resources (spectrum); transmitters have to choose how to split a total power budget across orthogonal spectrum bands with the goal to maximize their sum rate under cumulative interference from concurrent transmissions. We start off by introducing and characterizing the non-cooperative game among transmitter/receiver pairs when the network topology is deterministically given. The corresponding Nash equilibria are derived, highlighting their dependency on the topological parameters (distances between wireless nodes, propagation model, and background noise power). The analysis is then extended to the case of random network topologies drawn from a given spatial stochastic process. Tools of stochastic geometry are leveraged to derive a statistical characterization of the equilibria of the spectrum sharing game. Finally, a distributed algorithm is proposed to let the players of the spectrum sharing game converge to equilibria conditions. Numerical simulations show that the proposed algorithm drives the users to stable points that are close to the equilibria of the game requiring limited information exchange among nodes.     

A Constitutive Equation of Thermoelasticity for Solid Materials

A new constitutive equation of thermoelasticity for crystals is presented based on the interatomic potential and solid mechanics at finite temperature. Using the new constitutive equation, the calculations for crystal copper and graphene are carried out under different loading paths at different temperatures. The calculated results are in good agreement with those of the previous thermoelasticity constitutive equation based on quantum mechanics, which clearly indicates that our new constitutive equation of thermoelasticity is correct. A lot of comparisons also show that the present theory is more concise and efficient than the previous thermal stress theory in the practical application.     

College students’ academic motivation,media engagement and fear of missing out

The concerns about the consequences of mental problems related to use of social media among university students have recently raised consciousness about a relatively new phenomenon termed Fear of Missing Out (FoMO). Drawing on the self-determination theory and on the assumption that low levels of basic need satisfaction may relate to FoMO and social media engagement, the aim of the present research was to examine for the first time possible links between FoMO, social media engagement, and three motivational constructs: Intrinsic, extrinsic and amotivation for learning. Data were gathered from 296 undergraduate students by using the following scales: Social Media Engagement (SME), Fear of Missing Out (FoMOs) and Academic Motivation. The SME is a new scale, specifically designed for this study to measure the extent to which students used social media in the classroom. This scale includes three categories: Social engagement, news information engagement and commercial information engagement. Path analysis results indicated that the positive links between social media engagement and two motivational factors: Extrinsic and amotivation for learning are more likely to be mediated by FoMO. Interpretation of these results, their congruence within the context of the theoretical frameworks and practical implications are discussed.     

The native point defects in C14 Mg2Ca Laves phase: A first-principles study

The native point defects in C14 Mg₂Ca Laves phase are studied from the first-principles density functional theory calculations within GGA approximation. The defect formation energies indicate that anti-site defects are energetically favored over vacancies. Under Mg-rich and even general Ca-rich condition, defect Mg_Ca of Mg anti-site on Ca sublattice is favorable owing to the lowest formation energy. The Ca_Mg2 defect of Ca anti-site on Mg2 sublattice is also likely dominant only under extreme Ca-rich environment. The present results could explain reasonably the asymmetric off-stoichiometry of Mg₂Ca. The effective point defect concentrations of Mg₂Ca as a function of composition and temperature at experimental range are also calculated from a canonical statistical model, and the derived results show a linear relationship between the logarithm of defect concentration and T⁻¹. Geometrical factor is further studied, and it is found that atomic size possesses an obvious influence on the structure of point defect in Mg₂Ca. The electronic feature is further studied to reveal underlying mechanism for formation of point defects.     

An industrial case study on variability handling in large enterprise software systems

ContextEnterprise software systems (e.g., enterprise resource planning software) are often deployed in different contexts (e.g., different organizations or different business units or branches of one organization). However, even though organizations, business units or branches have the same or similar business goals, they may differ in how they achieve these goals. Thus, many enterprise software systems are subject to variability and adapted depending on the context in which they are used.ObjectiveOur goal is to provide a snapshot of variability in large scale enterprise software systems. We aim at understanding the types of variability that occur in large industrial enterprise software systems. Furthermore, we aim at identifying how variability is handled in such systems.MethodWe performed an exploratory case study in two large software organizations, involving two large enterprise software systems. Data were collected through interviews and document analysis. Data were analyzed following a grounded theory approach.ResultsWe identified seven types of variability (e.g., functionality, infrastructure) and eight mechanisms to handle variability (e.g., add-ons, code switches).ConclusionsWe provide generic types for classifying variability in enterprise software systems, and reusable mechanisms for handling such variability. Some variability types and handling mechanisms for enterprise software systems found in the real world extend existing concepts and theories. Others confirm findings from previous research literature on variability in software in general and are therefore not specific to enterprise software systems. Our findings also offer a theoretical foundation for describing variability handling in practice. Future work needs to provide more evaluations of the theoretical foundations, and refine variability handling mechanisms into more detailed practices.