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61.
Jesse Geneson 《Discrete Mathematics》2019,342(5):1489-1491
Permutations of the positive integers avoiding arithmetic progressions of length 5 were constructed in Davis et al. (1977), implying the existence of permutations of the integers avoiding arithmetic progressions of length 7. We construct a permutation of the integers avoiding arithmetic progressions of length 6. We also prove a lower bound of on the lower density of subsets of positive integers that can be permuted to avoid arithmetic progressions of length 4, sharpening the lower bound of from LeSaulnier and Vijay (2011). 相似文献
62.
Influence theory is a foundational theory of physics that is not based on traditional empirically defined concepts, such as positions in space and time, mass, energy, or momentum. Instead, the aim is to derive these concepts, and their empirically determined relationships, from a more primitive model. It is postulated that there exist things, which are call particles, that influence one another in a discrete and directed fashion resulting in a partially ordered set of influence events. The problem of consistent quantification of the influence events is considered. Observers are modeled as particle chains (observer chains) as if an observer were able to track a particle and quantify the influence events that the particle experiences. From these quantified influence events, consistent quantification of the universe of events based on the observer chains is studied. Herein, the kinematics and dynamics of particles from the perspective of influence theory are both reviewed and further developed. 相似文献
63.
Oxidative dehydrogenation (ODH) of n-octane was carried out over a vanadium–magnesium oxide catalyst in a continuous flow fixed bed reactor. The catalyst was characterized by ICP–OES, powder XRD and SEM. The catalytic tests were carried out at different gas hourly space velocities (GHSVs), viz. 4000, 6000, 8000, and 10,000 h?1. The best selectivity for octenes was obtained at the GHSV of 8000 h?1, while that for C8 aromatics was attained at the GHSV of 6000 h?1 at high temperatures (500 and 550 °C). The catalytic testing at the GHSV of 10,000 h?1 showed the lowest activity, while that at the GHSV of 4000 h?1 consistently showed the lowest ODH selectivity. Generally, the best ODH performance was obtained by the catalytic testing at the GHSVs of 6000 and 8000 h?1. No phasic changes were observed after the catalytic testing. 相似文献
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This work discusses efficient and automated methods for constructing a set of representative resonance structures for arbitrary chemical species, including radicals and biradicals, consisting of the elements H, C, O, N, and S. Determining the representative reactive structures of chemical species is crucial for identification of reactive sites and consequently applying the correct reaction templates to generate the set of important reactions during automated chemical kinetic model generation. We describe a fundamental set of resonance pathway types, accounting for simple resonating structures, as well as global approaches for polycyclic aromatic species. Automatically discovering potential localized structures along with filtration to identify the representative structures was shown to be robust and relatively fast. The algorithms discussed here were recently implemented in the Reaction Mechanism Generator (RMG) software. The final structures proposed by this method were found to be in reasonable agreement with quantum chemical computation results of localized structure contributions to the resonance hybrid. 相似文献
66.
Dr. Qing Tang 《Chemphyschem》2019,20(4):595-601
Among the widely studied 2D transition metal dichalcogenides (TMDs), MoTe2 has attracted special interest for phase-change applications due to its small 2H-1T′ energy difference, yet a large scale phase transition without structural disruption remains a significant challenge. Recently, an interesting long-range phase engineering of MoTe2 has been realized experimentally by Ca2N electride. However, the interface formed between them has not been well understood, and moreover, it remains elusive how the presence of Ca2N would affect the basal plane reactivity of MoTe2. To address this, we performed density functional theory (DFT) calculations to investigate the potential of tuning the phase stability and chemical reactivity of a MoTe2 monolayer via interacting with Ca2N to form a van der Walls heterostructure. We found that the contact nature at the 2H-MoTe2/Ca2N interface is Schottky-barrier-free, allowing for the spontaneous electron transfer from Ca2N to 2H-MoTe2 to make it strongly n-type doped. Moreover, Ca2N doping significantly lowers the energy of 1T′-MoTe2 and dynamically triggers the 2H-to-1T′ transformation. The Ca2N-induced phase modulation can also be applied to tune the phase energetics of MoS2 and MoSe2. Furthermore, using H adsorption as the testing ground, we also find that the H binding on the basal plane of MoTe2 is enhanced after forming heterostructure with Ca2N, potentially providing basis for surface modification and other related catalytic applications. 相似文献
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本文基于密度泛函理论预测了一种用于可见光范围光催化制氢的新型二维非金属纳米材料,该材料可以由HTAP分子脱氢聚合得到,具有良好的结构稳定性,且带隙为2.12 eV,可以实现可见光区域的光捕获. 材料的带边能级位置恰好包裹水的氧化还原电位,有利于实现全光解水. 电子的迁移率略高于空穴的迁移率,有利于光生载流子的分离. 光生电子可以提供足够的驱动力使得析氢反应自发进行. 相似文献
70.