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21.
Philomena Schlexer Anton Bay Andersen Bela Sebok Ib Chorkendorff Jakob Schitz Thomas W. Hansen 《Particle & Particle Systems Characterization》2019,36(3)
Nanoparticles have an immense importance in various fields, such as medicine, catalysis, and various technological applications. Nanoparticles exhibit a significant depression in melting point as their size goes below ≈10 nm. However, nanoparticles are frequently used in high temperature applications such as catalysis where temperatures often exceed several 100 degrees which makes it interesting to study not only the melting temperature depression, but also how the melting progresses through the particle. Using high‐resolution transmission electron microscopy, the melting process of gold nanoparticles in the size range of 2–20 nm Au nanoparticles combined with molecular dynamics studies is investigated. A linear dependence of the melting temperature on the inverse particle size is confirmed; electron microscopy imaging reveals that the particles start melting at the surface and the liquid shell formed then rapidly expands to the particle core. 相似文献
22.
Anh N. Hong Diana Luong Mohammed Alghamdi Wei-Cheng Liao Weiyi Zhang Emily Kusumoputro Yichong Chen Prof. P. Alex Greaney Prof. Yongtao Cui Prof. Jing Shi Prof. Xianhui Bu Prof. Boniface P. T. Fokwa Prof. Pingyun Feng 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(52):e202201576
Two new rod-packing metal–organic frameworks (RPMOF) are constructed by regulating the in situ formation of the capping agent. In CPM-s7, carboxylate linkers extend 1D manganese-oxide chains in four additional directions, forming 3D RPMOF. The substitution of Mn2+ with a stronger Lewis acidic Co2+, leads to an acceleration of the hydrolysis-prone sulfonate linker, resulting in presence of sulfate ions to reduce two out of the four carboxylate-extending directions, and thus forming a new 2D rod-packing CPM-s8. Density functional theory calculations and magnetization measurements reveal ferrimagnetic ordering of CPM-s8, signifying the potential of exploring 2D RPMOF for effective low-dimensional magnetic materials. 相似文献
23.
Mathematical Programming - We consider the generalized trust region subproblem (GTRS) of minimizing a nonconvex quadratic objective over a nonconvex quadratic constraint. A lifting of this... 相似文献
24.
Prof. Dr. Wilfred F. van Gunsteren Prof. Xavier Daura Dr. Patrick F. J. Fuchs Prof. Niels Hansen Prof. Dr. Bruno A. C. Horta Prof. Dr. Philippe H. Hünenberger Prof. Dr. Alan E. Mark Dr. Maria Pechlaner Prof. Dr. Sereina Riniker Prof. Dr. Chris Oostenbrink 《Chemphyschem》2021,22(3):264-282
Computer simulations of molecular systems enable structure-energy-function relationships of molecular processes to be described at the sub-atomic, atomic, supra-atomic or supra-molecular level and plays an increasingly important role in chemistry, biology and physics. To interpret the results of such simulations appropriately, the degree of uncertainty and potential errors affecting the calculated properties must be considered. Uncertainty and errors arise from (1) assumptions underlying the molecular model, force field and simulation algorithms, (2) approximations implicit in the interatomic interaction function (force field), or when integrating the equations of motion, (3) the chosen values of the parameters that determine the accuracy of the approximations used, and (4) the nature of the system and the property of interest. In this overview, advantages and shortcomings of assumptions and approximations commonly used when simulating bio-molecular systems are considered. What the developers of bio-molecular force fields and simulation software can do to facilitate and broaden research involving bio-molecular simulations is also discussed. 相似文献
25.
Local quantum uncertainty and interferometric power were introduced by Girolami et al. as geometric quantifiers of quantum correlations. The aim of the present paper is to discuss their properties in a unified manner by means of the metric adjusted skew information defined by Hansen. 相似文献
26.
Maldonado-Bustamante Sara Roxana Mondaca-Fernndez Iram Gortares-Moroyoqui Pablo Berg Alex Balderas-Corts Jos de Jess Meza-Montenegro Mara Mercedes Brown-Bojrquez Francisco Arvayo-Enrquez Hctor 《Cellulose (London, England)》2022,29(13):7151-7161
Cellulose - The present study investigates the organosolv treatment of wheat straw, for the optimization of cellulose delignification, which will serve as raw material for the paper industry. The... 相似文献
27.
Alex J. Plajer Charlotte K. Williams 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2022,134(1):e202104495
Heteroatom-containing polymers have strong potential as sustainable replacements for petrochemicals, show controllable monomer–polymer equilibria and properties spanning plastics, elastomers, fibres, resins, foams, coatings, adhesives, and self-assembled nanostructures. Their current and future applications span packaging, house-hold goods, clothing, automotive components, electronics, optical materials, sensors, and medical products. An interesting route to these polymers is the catalysed ring-opening copolymerisation (ROCOP) of heterocycles and heteroallenes. It is a living polymerization, occurs with high atom economy, and creates precise, new polymer structures inaccessible by traditional methods. In the last decade there has been a renaissance in research and increasing examples of commercial products made using ROCOP. It is better known in the production of polycarbonates and polyesters, but is also a powerful route to make N-, S-, and other heteroatom-containing polymers, including polyamides, polycarbamates, and polythioesters. This Review presents an overview of the different catalysts, monomer combinations, and polymer classes that can be accessed by heterocycle/heteroallene ROCOP. 相似文献
28.
The effect of molecular weight on the separation of semiconducting single‐walled carbon nanotubes using poly(2,7‐carbazole)s 下载免费PDF全文
Nicole A. Rice Ayyagari V. Subrahmanyam Scott E. Laengert Alex Adronov 《Journal of polymer science. Part A, Polymer chemistry》2015,53(21):2510-2516
The use of selective interactions between conjugated polymers and single‐walled carbon nanotubes has emerged as a promising method for the separation of nanotubes by electronic type. Although much attention has been devoted to investigating polyfluorenes and their ability to disperse semiconducting carbon nanotubes under specific conditions, other polymer families, such as poly(2,7‐carbazole)s, have been relatively overlooked. Poly(2,7‐carbazole)s have been shown to also preferentially interact with semiconducting carbon nanotubes, however a detailed investigation of polymer parameters, such as molecular weight, has not been performed. We have prepared seven different molecular weights of a poly(2,7‐carbazole), from short chain oligomers to high molecular weight polymers, and have investigated their effectiveness at dispersing semiconducting single‐walled carbon nanotubes. Although all polymer chain lengths were able to efficiently exfoliate carbon nanotube bundles using a mild dispersion protocol, only polymers above a certain threshold molecular weight (Mn ~ 27 kDa) were found to exhibit complete selectivity for semiconducting nanotubes, with no observable signals from metallic species. Additionally, we found the quality of separation to be strongly dependent on the ratio of polymer to carbon nanotube. Contrary to previous reports, we have found that an excess of poly(2,7‐carbazole) leads to incomplete removal of metallic carbon nanotubes. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2015 , 53, 2510–2516 相似文献
29.
Andrew J. Parnell Ashley J. Cadby Alan D. F. Dunbar George L. Roberts Alex Plumridge Robert M. Dalgliesh Maximilian W. A. Skoda Richard A. L. Jones 《Journal of polymer science. Part A, Polymer chemistry》2016,54(2):141-146
We show that [6,6]-phenyl-C61-butyric acid methyl ester (PC61BM) at the surface of thin film blends of poly(3-hexylthiophene) (P3HT):PC61BM can be patterned by water. Using a series of heating and cooling steps, water droplets condense onto the blend film surface. This is possible due to the liquid-like, water swollen layer of poly(3,4-ethylenedioxythiophene) polystyrene sulfonate. Breath pattern water deformation and subsequent drying on the film surface results in isolated PC61BM structures, showing that migration of PC61BM takes place. This was confirmed by selective wavelength illumination to spatially map the photoluminescence from the P3HT and PC61BM. Within a device, redistribution of the surface PC61BM into aggregates would be catastrophic, as it would markedly alter device performance. We also postulate that repeated volume change of the poly(3,4-ethylenedioxythiophene) polystyrene sulfonate layer by water swelling may be, in part, responsible for the delamination failure mechanism in thin film solar cells devices. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2016, 54, 141–146 相似文献
30.
Dr. Vitthal N. Yadav Prof. Angiolina Comotti Prof. Piero Sozzani Dr. Silvia Bracco Prof. Tore Bonge‐Hansen Dr. Martin Hennum Prof. Carl Henrik Görbitz 《Angewandte Chemie (International ed. in English)》2015,54(52):15684-15688
Dipeptides with two hydrophobic side chains have proved to be an exceptional source of microporous organic materials, but since previous structures were limited to the incorporation of only proteinogenic residues, their full potential as adsorbents has remained unexplored. Single‐crystal XRD data for ten new compounds with non‐proteinogenic L ‐2‐aminobutanoic acid and/or L ‐2‐amino‐pentanoic acid are presented. The gas‐phase accessibility of their crystal pores, with cross‐sections of 2.3 to 5.1 Å, was monitored by CO2 and CH4 adsorption isotherms. Included CO2 was also detected spectroscopically by 2D MAS NMR. An extensive conformational analysis reveals that the use of linear rather than branched side chains (such as L ‐valine and L ‐isoleucine) affords peptides with a greater degree of conformational freedom and yields more‐flexible channel surfaces that may easily adapt to a series of potential guest molecules. 相似文献