Density functional steric analysis of linear and branched alkanes

Branched alkane hydrocarbons are thermodynamically more stable than straight-chain linear alkanes. This thermodynamic stability is also manifest in alkane bond separation energies. To understand the physical differences between branched and linear alkanes, we have utilized a novel density functional theory (DFT) definition of steric energy based on the Weiz?cker kinetic energy. Using the M06-2X functional, the total DFT energy was partitioned into a steric energy term (E(s)[ρ]), an electrostatic energy term (E(e)[ρ]), and a fermionic quantum energy term (E(q)[ρ]). This analysis revealed that branched alkanes have less (destabilizing) DFT steric energy than linear alkanes. The lower steric energy of branched alkanes is mitigated by an equal and opposite quantum energy term that contains the Pauli component of the kinetic energy and exchange-correlation energy. Because the steric and quantum energy terms cancel, this leaves the electrostatic energy term that favors alkane branching. Electrostatic effects, combined with correlation energy, explains why branched alkanes are more stable than linear alkanes.     

Recent development and progress of structural energy devices

In order to fully replace the traditional fossil energy supply system, the efficiency of electrochemical energy conversion and storage of new energy technology needs to be continuously improved to enhance its market competitiveness. The structural design of energy devices can achieve satisfactory energy conversion and storage performance. To achieve lightweight design, improve mechanical support, enhance electrochemical performance, and adapt to the special shape of the device, the structural en...     

面向能源领域的石墨烯研究

化石能源枯竭以及地球环境污染已经成为并且在未来相当长一段时期内都将是人类面临的最严峻的危机之一.因此,寻找清洁的替代能源形式、有效的能量存储方式以及高效的能源利用途径是目前科学研究的热点.自从其高质量样品被制备和研究以来,石墨烯一直吸引着全世界科研工作者的兴趣;它的一系列独特的物理化学性质,为其在能源领域的应用提供了无限前景.本文对石墨烯在能源领域的最新研究进展以及其工业化应用作了简要综述,具体内容包括石墨烯材料在以下领域的应用：能源储存器件类,如超级电容器和锂离子电池;能源转化装置类,如燃料电池和太阳能电池.     

氢能的发展机遇与面临的挑战

氢能作为一种重要的清洁可再生能源受到越来越多的关注。本文首先从能源资源、CO₂减排、大规模能源储存3个方面简略地说明了氢能的发展机遇。 随后更多的是对氢能发展面临的一些挑战进行了介绍,这些也是氢能发展的瓶颈,这些问题不解决,氢能难以产业化应用。所以本文围绕着制氢、储运、基础设施、关键设备、安全等一些领域,对国内外的研究状况以及最新动态进行了介绍,并对一些具体问题和技术做了进一步的说明,给出了一些方向和技术指标。另外,对氢能应用,也提出了一些多样化的建议,可供产业化开发参考。     

Crossed beams and theoretical studies of the dynamics of hyperthermal collisions between Ar and ethane

Crossed molecular beams experiments and classical trajectory calculations have been used to study the dynamics of Ar+ethane collisions at hyperthermal collision energies. Experimental time-of-flight and angular distributions of ethane molecules that scatter into the backward hemisphere (with respect to their original direction in the center-of-mass frame) have been collected. Translational energy distributions, derived from the time-of-flight distributions, reveal that a substantial fraction of the collisions transfer abnormally large amounts of energy to internal excitation of ethane. The flux of the scattered ethane molecules increased only slightly from directly backward scattering to sideways scattering. Theoretical calculations show angular and translational energy distributions which are in reasonable agreement with the experimental results. These calculations have been used to examine the microscopic mechanism for large energy transfer collisions ("supercollisions"). Collinear ("head-on") or perpendicular ("side-on") approaches of Ar to the C-C axis of ethane do not promote energy transfer as much as bent approaches, and collisions in which the H atom is "sandwiched" in a bent Ar...H-C configuration lead to the largest energy transfer. The sensitivity of collisional energy transfer to the intramolecular potential energy of ethane has also been examined.     

Energy transfer of highly vibrationally excited naphthalene. II. Vibrational energy dependence and isotope and mass effects

The vibrational energy dependence, H and D atom isotope effects, and the mass effects in the energy transfer between rare gas atoms and highly vibrationally excited naphthalene in the triplet state were investigated using crossed-beam/time-sliced velocity-map ion imaging at various translational collision energies. Increase of vibrational energy from 16 194 to 18 922 cm(-1) does not make a significant difference in energy transfer. The energy transfer properties also remain the same when H atoms in naphthalene are replaced by D atoms, indicating that the high vibrational frequency modes do not play important roles in energy transfer. They are not important in supercollisions either. However, as the Kr atoms are replaced by Xe atoms, the shapes of energy transfer probability density functions change. The probabilities for large translation to vibration/rotation energy transfer (T-->VR) and large vibration to translation energy transfer (V-->T) decrease. High energy tails in the backward scatterings disappear, and the probability for very large vibration to translation energy transfer such as supercollisions also decreases.     

有机半导体非平衡态HOMO和LUMO能量位移规律与OLED中“热激子”形成的唯象理解

以能斯特方程为基础, 通过分析电流密度与氧化还原物种活度变化, 即载流子浓度变化的关系, 计算出有机半导体材料电极电势的变化, 从而建立起有机半导体前线轨道, 即最高占据分子轨道(HOMO)能级和最低未被占据分子轨道(LUMO)能级相对于热力学平衡态的能量位移随电流密度变化的数学关系. 进而依据能级能量位移引起的能隙变化, 提出了有机电致发光显示器（OLED）中“热激子”的产生机制.     

Photomechanics of liquid-crystalline elastomers and other polymers

Muscle is a transducer that can convert chemical energy into mechanical motion. To construct artificial muscles, it is desirable to use soft materials with high mechanical flexibility and durability rather than hard materials such as metals. For effective muscle-like actuation, materials with stratified structures and high molecular orders are necessary. Liquid-crystalline elastomers (LCEs) are superior soft materials that possess both the order of liquid crystals and the elasticity of elastomers (as they contain polymer networks). With the aid of LCEs, it is possible to convert small amounts of external energy into macroscopic amounts of mechanical energy. In this Review, we focus on light as an energy source and describe the recent progress in the area of soft materials that can convert light energy into mechanical energy directly (photomechanical effect), especially the photomechanical effects of LCEs with a view to applications for light-driven LCE actuators.     

Energy transfer of highly vibrationally excited phenanthrene and diphenylacetylene

The energy transfer between Kr atoms and highly vibrationally excited, rotationally cold phenanthrene and diphenylacetylene in the triplet state was investigated using crossed-beam/time-of-flight mass spectrometer/time-sliced velocity map ion imaging techniques. Compared to the energy transfer between naphthalene and Kr, energy transfer between phenanthrene and Kr shows a larger cross-section for vibrational to translational (V → T) energy transfer, a smaller cross-section for translational to vibrational and rotational (T → VR) energy transfer, and more energy transferred from vibration to translation. These differences are further enlarged in the comparison between naphthalene and diphenylacetylene. In addition, less complex formation and significant increases in the large V → T energy transfer probabilities, termed supercollisions in diphenylacetylene and Kr collisions were observed. The differences in the energy transfer between these highly vibrationally excited molecules are attributed to the low-frequency vibrational modes, especially those vibrations with rotation-like wide-angle motions.     

外电场下氮化铝分子结构和光谱研究

以6-311＋G(2DF)为基函数, 采用密度泛函B3P86的方法研究了外电场作用下氮化铝(AlN)基态分子的几何结构、HOMO能级、LUMO能级、能隙及谐振频率. 结果表明, 外电场的大小和方向对AlN分子基态的这些性质有明显影响. 在所加的电场范围内, 随着外电场的增大分子键长减小, 谐振频率增大, 总能量升高, 在F＝0.02 a.u.时能量达到最大, 为－297.4217 a.u., 此后继续增大电场强度, 系统总能量则开始降低; EH 和EL 随着电场的增加均逐渐增大, 在 F＝0.01 a.u.时, EH 和EL均取得最大值, 分别为－0.2776和－0.0828 a.u., 随着电场的继续增大, 能级EH和EL均逐渐减小, 而能隙在外电场增大的过程中始终处于减小趋势.     

跨境氧化锌富集物能耗和收益分析及其应用前景

介绍了能耗评估和收益分析的概况,在跨境氧化锌富集物的特定生命周期,涵盖能源消耗、经济利用价值、投入产出效率等多维要素,通过计算实例对比分析了采用基于生命周期视角的综合能耗和基于eFootprint评价系统的生命周期能耗的评估差异。同时,围绕经济和环境两个角度,对评估对象进行了收益分析。研究表明,基于生命周期视角的综合能耗明显优于国标限额,收益分析呈现较好优势,能耗和收益分析方法体现出较为合理的评价效果,在健全再生资源评估体系和事后监管中具有良好应用前景。     

Surface energy of talc and chlorite: Comparison between electronegativity calculation and immersion results

The surface energies of talc and chlorite is computed using a simple model, which uses the calculation of the electrostatic energy of the crystal. It is necessary to calculate the atomic charges. We have chosen to follow Henry's model of determination of partial charges using scales of electronegativity and hardness. The results are in correct agreement with a determination of the surface energy obtained from an analysis of the heat of immersion data. Both results indicate that the surface energy of talc is lower than the surface energy of chlorite, in agreement with observed behavior of wettability. The influence of Al and Fe on this phenomenon is discussed. Surface energy of this type of solids seems to depend more strongly on the geometry of the crystal than on the type of atoms pointing out of the surface; i.e., the surface energy depends more on the physics of the system than on its chemistry.     

Optimal design and analysis of a district energy system including heat and power production for domestic applications and fuel for vehicles

Journal of Thermal Analysis and Calorimetry - Residential sector has a great share in the global energy demand. As the use of renewable energy sources increases, energy supply of the residential...     

Four laws of energy and momentum losses during capillary jet disintegration

Very simple and strict equations thoroughly characterizing the effect of capillary self-retardation of a droplet in the process of its detachment from the continuous part of a disintegrating jet, this effect having been revealed earlier and then confirmed experimentally, are derived from Newton’s laws of momentum and energy variations. Equations describe four total (over the time of disintegration) losses of the momentum, translational energy, total energy, and internal energy per unit mass of a liquid. As the rate of an initial cylindrical jet rises, the loss of momentum and internal energy unlimitedly decreases, the loss of translational energy limitedly rises, and the loss of total energy remains unchanged.     

Microstructural and Compressive Deformation Behavior of Aluminum-Foam-Filled Sections

The present research was performed to study the compressive deformation behavior and the energy absorption quantity of aluminum-foam-filled sections. Empty and foam-filled sections were compressed at different strain rates to ascertain the effect to energy absorption. Results show that plateau stress and energy absorption were enhanced due to increase in strain rate. In the case of Al-foam-filled square section, energy absorption was increased up to 26%. Similarly, the plateau stress of mild steel empty section was also found to be increased. Moreover, the energy absorption capacity of mild steel section was enhanced by 25% due to being filled with Al foam. It was noted that square section always absorbs (25–30% depending upon the strain rate) more energy compared to the round sample.     

Multiple discrete energy levels and the bistable state of weak anchoring NLC cells

The weak anchoring nematic liquid crystal (NLC) cell is investigated with regard to energy. Because the Gibbs free energy of liquid crystal system used in theory does not include temperature and entropy, and because the equations and boundary conditions for δG=0 are also the mechanical equilibrium conditions of the continuum, the Gibbs free energy G is equivalent to the energy E of the liquid crystal continuum. There are multiple solutions which satisfy these equations and boundary conditions, each solution corresponding to a certain energy value. We call these discrete energy values and energy levels. Adopting a simple liquid crystal cell model, the energy levels are calculated in detail by means of analytical and numerical methods. The results show that there are three energy levels (or more in certain cases). The values and sequence of the energy levels are related to the external field and anchoring parameters. The relationships between the energy level structure and the bistable. Fréedericksz transition are disussed, together with their influence on the response time. The physical condition for the existence of more than three energy levels is also given.     

Conversion of surface energy and manipulation of a single droplet across micropatterned surfaces

To clarify a driving mechanism for the self-movement of a droplet across hydrophobic textured surfaces in series and to develop applications for a microfluidic device, we report a theoretical model, a microfabrication technique, and experimental measurements. The contact angle of a droplet on a composite surface, the stable surface energy level, and the energy barrier caused by hysteresis were investigated. With increasing patterned density of the microstructure, the contact angle and stable surface energy decreased gradually, but the energy barrier increased. Both the analytical results and the experimental measurements show that the surface energy for a suspended status is greater than that for a collapsed status, which produces increased energy to generate the movement of a droplet. An analysis of interactions between actuation force, resistive force, and viscous force during the motion of a droplet is based on the equilibrium between forces. From the perspective of energy conversion, the difference in surface energy between a higher state and a lower state would drive a single droplet and make it move spontaneously if it could overcome the static friction force resulting from hysteresis and the kinetic friction force under droplet movement. The mean velocity in the present device, measured to be 62.5 mm s (-1), agrees satisfactorily with the theoretical prediction. The model developed for the energy levels enables us to assess the contact mode of a droplet placed on the patterned surface. For a prediction of the transport capability of the designed devices, a theoretical interpretation of the conversion between the surface energy and the kinetic energy of the droplet establishes a criterion that the pattern density of a textured surface should be less than 0.76. The effective rate of energy conversion is estimated to be 20.6%.     

Nuclear chemistry of indium and related compounds

The activation of indium by gamma-ray source through absorption of photons of resonance energy and the threshold energy (appearance energy) determination in indium compounds as well as some results of hot atom chemistry studies of indium compounds and of implantation with indium ions are described.     

C~6F~6^+→C~6F~5^++F气相单分子分解及碰撞诱导分解 反应研究

用质量分析离子动能谱(MIKES)研究了C~6F~6^+→C~6F~5^++F的气相单分子分解及其与Ar和He的碰撞诱导分解(CID)反应。实验结果表明,C~6F~6^+在电离室中获得足够能量而被激发到某一长效激发态,而CID是诱导其分解的必要步骤,且该分解过程有两条能量不同的反应途径。当碰撞气体为Ar时,两条途径所对应的能量变化分别为0eV和+9.8eV(将多余能量转化为动能),而当碰撞气体为He时,则分别为0eV和-17eV(将多余能量转化为内能)。CID/Ar诱导该长效激发态在C-F键断裂之前将多余能量转化为动能,而在CID/He中则将多余能量转化为内能。     

The use of diatomic energies to analyze adsorption and coadsorption of CO and H on an Fe12 cluster

Semi-empirical molecular orbital calculations in the MINDO/SR formalism have been done for CO and H interacting with the (100) face of an Fe₁₂ cluster. Breakdown of the absorption energy into monoatomic and diatomic terms indicated a complex interaction in which a large diatomic energy term of 325 kcal/mole for CO in an on-top site is needed to obtain a net adsorption energy of 23 kcal/mole because of large destabilizing monoatomic energy terms and because adsorption destabilizes the Fe₁₂ cluster. Adsorption of H and CO in on-top and 4-fold sites gave similar behavior. The cluster d band is shifted by adsorbate-adsorbent charge transfer even though the d orbitals interact only very weakly with the adsorbate. While the interaction of CO with its nearest neighbor dominates the interaction energy, the interaction energy with the rest of the cluster is necessary for a quantitative account of adsorption and can be as large as the net adsorption energy. For coadsorption of CO and H on adjacent on-top sites, the diatomic energy terms indicate that H is not affected by the CO but the CO adsorption is destabilized by the H. For adjacent 4-fold sites both the CO and H adsorption strengths are decreased.