Nanomechanical behavior of pentagraphyne-based single-layer and nanotubes through reactive classical molecular dynamics

In a recent theoretical study, a new 2D carbon allotrope called pentagraphyne (PG-yne) was proposed. This allotrope is derived from pentagraphene by introducing acetylenic linkages between sp3 and sp2 hybridized carbon atoms. Due to its interesting electronic and structural properties, it is of interest to investigate the mechanical behavior of PG-yne in both monolayer and nanotube topologies. To achieve this, we performed fully atomistic reactive (ReaxFF) molecular dynamics simulations, and our results show that Young's modulus average of PG-yne monolayers is approximately 913 GPa, at room temperature. In comparison, it ranges from 497-789 GPa for the nanotubes studied. Furthermore, we observed that PG-yne monolayers exhibit a direct transition from elastic to complete fracture under critical strain without a plastic regime. In contrast, some PG-yne nanotubes exhibit an extended flat plastic regime before total fracture

Desenvolvimento e produtividade de grãos de milho submetido a níveis de desfolha.

O objetivo deste trabalho foi avaliar a influência da desfolha do milho no desenvolvimento e na produtividade de grãos. Seis ensaios foram conduzidos em diferentes safras e locais e em dois níveis de produtividade. Utilizou-se o delineamento de blocos ao acaso, com sete repetições. A desfolha foi realizada no estádio vegetativo V4 do milho (quatro folhas expandidas), e os tratamentos foram: remoção das duas folhas basais, remoção das quatro folhas expandidas, remoção total das folhas (secção da parte aérea) e testemunha (sem desfolha). Foram avaliados: duração do período vegetativo; e, em pré‑colheita, altura de planta, altura de espiga, percentagem de plantas acamadas, força de quebramento de colmo, força de arranquio da planta e produtividade. A remoção das quatro folhas e a remoção total aumentaram a duração do período vegetativo e reduziram a altura de planta, a altura de espiga e a resistência do colmo ao quebramento. Esses níveis de desfolha também reduziram a produtividade, principalmente com a remoção total das folhas. A força de arranquio da planta não foi influenciada pela desfolha. A retirada de quatro folhas e do total das folhas reduz a produtividade de grãos, respectivamente, em 6,25 a 14,05% nos híbridos avaliados.Título em inglês: Grain development and yield in maize subjected to defoliation levels

First-Principles and Reactive Molecular Dynamics Study of the Elastic Properties of Pentahexoctite-based Nanotubes

Pentahexoctite (PH) is a pure sp$^2$ hybridized planar carbon allotrope whose structure consists of a symmetric combination of pentagons, hexagons, and octagons. The proposed PH structure was shown to be an intrinsically metallic material exhibiting good mechanical and thermal stability. PH nanotubes (PHNTs) have also been proposed, and their properties were obtained from first principles calculations. Here, we carried out fully-atomistic simulations, combining reactive (ReaxFF) molecular dynamics (MD) and density functional theory (DFT) methods, to study the PHNTs elastic properties and fracture patterns. We have investigated the mechanical properties behavior as a function of the tube diameter and temperature regimes. Our results showed that the PHNTs, when subjected to large tensile strains, undergo abrupt structural transitions exhibiting brittle fracture patterns without a plastic regime.Comment: 10 figures, 2 table

Dynamic Collection Scheduling Using Remote Asset Monitoring: Case Study in the UK Charity Sector

Remote sensing technology is now coming onto the market in the waste collection sector. This technology allows waste and recycling receptacles to report their fill levels at regular intervals. This reporting enables collection schedules to be optimized dynamically to meet true servicing needs in a better way and so reduce transport costs and ensure that visits to clients are made in a timely fashion. This paper describes a real-life logistics problem faced by a leading UK charity that services its textile and book donation banks and its high street stores by using a common fleet of vehicles with various carrying capacities. Use of a common fleet gives rise to a vehicle routing problem in which visits to stores are on fixed days of the week with time window constraints and visits to banks (fitted with remote fill-monitoring technology) are made in a timely fashion so that the banks do not become full before collection. A tabu search algorithm was developed to provide vehicle routes for the next day of operation on the basis of the maximization of profit. A longer look-ahead period was not considered because donation rates to banks are highly variable. The algorithm included parameters that specified the minimum fill level (e.g., 50%) required to allow a visit to a bank and a penalty function used to encourage visits to banks that are becoming full. The results showed that the algorithm significantly reduced visits to banks and increased profit by up to 2.4%, with the best performance obtained when the donation rates were more variable

A Generalization of Quantum Stein's Lemma

We present a generalization of quantum Stein's Lemma to the situation in which the alternative hypothesis is formed by a family of states, which can moreover be non-i.i.d.. We consider sets of states which satisfy a few natural properties, the most important being the closedness under permutations of the copies. We then determine the error rate function in a very similar fashion to quantum Stein's Lemma, in terms of the quantum relative entropy. Our result has two applications to entanglement theory. First it gives an operational meaning to an entanglement measure known as regularized relative entropy of entanglement. Second, it shows that this measure is faithful, being strictly positive on every entangled state. This implies, in particular, that whenever a multipartite state can be asymptotically converted into another entangled state by local operations and classical communication, the rate of conversion must be non-zero. Therefore, the operational definition of multipartite entanglement is equivalent to its mathematical definition.Comment: 30 pages. (see posting by M. Piani arXiv:0904.2705 for a different proof of the strict positiveness of the regularized relative entropy of entanglement on every entangled state). published version

Stellar ages and convective cores in field main-sequence stars: first asteroseismic application to two Kepler targets

Using asteroseismic data and stellar evolution models we make the first detection of a convective core in a Kepler field main-sequence star, putting a stringent constraint on the total size of the mixed zone and showing that extra mixing beyond the formal convective boundary exists. In a slightly less massive target the presence of a convective core cannot be conclusively discarded, and thus its remaining main-sequence life time is uncertain. Our results reveal that best-fit models found solely by matching individual frequencies of oscillations corrected for surface effects do not always properly reproduce frequency combinations. Moreover, slightly different criteria to define what the best-fit model is can lead to solutions with similar global properties but very different interior structures. We argue that the use of frequency ratios is a more reliable way to obtain accurate stellar parameters, and show that our analysis in field main-sequence stars can yield an overall precision of 1.5%, 4%, and 10% in radius, mass and age, respectively. We compare our results with those obtained from global oscillation properties, and discuss the possible sources of uncertainties in asteroseismic stellar modeling where further studies are still needed.Comment: 46 pages, 10 figures, ApJ accepte

A pipeline to study structural interactions among Spodoptera frugiperda serine proteinases and plant proteinase inhibitors.

We propose here a computational biology pipeline to identify and analyze possible structural determinants that could explain some level of insensitivity by S. frugiperda serine proteinases (SPs) against plant PIs observed in a real time PCR experiment.GA 330