scholarly journals Crystallographic and computational study of a network composed of [ZnCl4]2− anions and triply protonated 4′-functionalized terpyridine cations

2017 ◽  
Vol 73 (12) ◽  
pp. 1121-1130 ◽  
Author(s):  
Juan Granifo ◽  
Sebastián Suárez ◽  
Fernando Boubeta ◽  
Ricardo Baggio
Keyword(s):  
Computational Study ◽  
Noncovalent Interactions ◽  
Global Analysis ◽  
Crystallographic Analysis ◽  
Enrichment Ratio ◽  
Acta Cryst ◽  
Packing Arrangement ◽  
Point To Point ◽  
The Individual ◽  
Protonated Cation

We report herein the synthesis, crystallographic analysis and a study of the noncovalent interactions observed in the new 4′-substituted terpyridine-based derivative bis[4′-(isoquinolin-2-ium-4-yl)-2,2′:6′,2′′-terpyridine-1,1′′-diium] tris[tetrachloridozincate(II)] monohydrate, (C24H19N4)2[ZnCl4]3·H2O or (ITPH3)2[ZnCl4]3·H2O, where (ITPH3)3+ is the triply protonated cation derived from 4′-(isoquinolin-4-yl)-2,2′:6′,2′′-terpyridine (ITP) [Granifo et al. (2016). Acta Cryst. C72, 932–938]. The (ITPH3)3+ cation presents a number of interesting similarities and differences compared with its neutral ITP relative, mainly in the role fulfilled in the packing arrangement by the profuse set of D—H...A [D (donor) = C, N or O; A (acceptor) = O or Cl], π–π and anion...π noncovalent interactions present. We discuss these interactions in two different complementary ways, viz. using a point-to-point approach in the light of Bader's theory of Atoms In Molecules (AIM), analyzing the individual significance of each interaction, and in a more `global' analysis, making use of the Hirshfeld surfaces and the associated enrichment ratio (ER) approach, evaluating the surprisingly large co-operative effect of the superabundant weaker contacts.

scholarly journals The enrichment ratio of atomic contacts in the crystal structure of isomeric, triply protonated, 4′-functionalized terpyridine cations with [ZnCl4]2− as counter-ion

2018 ◽  
Vol 74 (12) ◽  
pp. 1881-1886
Author(s):  
Juan Granifo ◽  
Sebastián Suárez ◽  
Ricardo Baggio
Keyword(s):  
Crystal Structure ◽  
Supramolecular Structure ◽  
Structural Features ◽  
Crystallographic Analysis ◽  
Enrichment Ratio ◽  
Acta Cryst ◽  
Counter Ion ◽  
Non Covalent Interactions ◽  
Covalent Interactions ◽  
Protonated Cation

We report herein the synthesis, crystallographic analysis and a study of the non-covalent interactions observed in the new 4′-substituted terpyridine-based derivative bis[4′-(isoquinolin-2-ium-4-yl)-4,2′:6′,4′′-terpyridine-1,1′′-diium] tris-[tetrachloridozincate(II)], (C24H19N4)2[ZnCl4]3 or (44TPH3)2[ZnCl4]3, where (44TPH3)3+ is the triply protonated cation 4′-(isoquinolinium-4-yl)-4,2′:6′,4′′ terpyridinium. The compound is similar in its formulation to the recently reported 2,2′:6′,2′′ terpyridinium analogue {bis[4′-(isoquinolin-2-ium-4-yl)-2,2′:6′,2′′-terpyridine-1,1′′-diium] tris[tetrachloridozincate(II)] monohydrate; Granifo et al. (2017). Acta Cryst. C73, 1121–1130}, although rather different and much simpler in its structural features, mainly in the number and type of non-covalent interactions present, as well as in the supramolecular structure they define.

A combined crystallographic, thermal, Raman and computational study on polymorphism and phase transition in 1-(4-hexyloxy-3-hydroxyphenyl)ethanone

2017 ◽  
Vol 73 (12) ◽  
pp. 1137-1143
Author(s):  
Sebastián Suárez ◽  
Veronica E. Manzano ◽  
Adolfo C. Fantoni ◽  
Emilia Halac ◽  
Ricardo Baggio ◽  
...  
Keyword(s):  
Phase Transition ◽  
Single Crystals ◽  
Computational Study ◽  
Noncovalent Interactions ◽  
Spatial Arrangement ◽  
Molecular Structures ◽  
Polymorphic Phase Transition ◽  
Scanning Calorimetry ◽  
Acta Cryst ◽  
Thermally Driven

The crystal structure of the triclinic polymorph of 1-(4-hexyloxy-3-hydroxyphenyl)ethanone, C14H20O3, differs markedly from that of the orthorhombic polymorph [Manzano et al. (2015). Acta Cryst. C71, 1022–1027]. The two molecular structures are alike with respect to their bond lengths and angles, but differ in their spatial arrangement. This gives rise to quite different packing schemes, even if built up by similar chains having the hydroxy–ethanone O—H...O hydrogen-bond synthon in common. Both phases were found to be related by a first-order thermally driven phase transformation at 338–340 K, which is discussed in detail. The relative stabilities of both polymorphs are explained on the basis of both the noncovalent interactions operating in each structure and quantum chemical calculations. The polymorphic phase transition has also been studied experimentally by means of differential scanning calorimetry (DSC) experiments, conducted on individual single crystals, Raman spectroscopy and controlled heating under a microscope of individual single crystals, which were further characterized by powder and single-crystal X-ray diffraction.

Variability in rainfall information derived from collocated microwave links

2021 ◽  
Author(s):  
Anna Špačková ◽  
Vojtěch Bareš ◽  
Martin Fencl
Keyword(s):  
Electromagnetic Waves ◽  
Rainfall Intensity ◽  
Weather Condition ◽  
Estimation Accuracy ◽  
Response Patterns ◽  
Spatial Coverage ◽  
Telecommunications Network ◽  
Path Lengths ◽  
Point To Point ◽  
The Individual

<p>In the field of hydrology, there is a significant demand for high spatial-temporal resolution of rainfall information that can be met by commercial microwave links (CMLs). CMLs are commonly used as a backhaul of telecommunications network with favourable spatial coverage especially in urbanized areas. CMLs are point-to-point radio connections operating at frequencies where attenuation of electromagnetic waves can be related to the rainfall intensity.</p><p>The ability of CMLs to assess rainfall intensity is determined by hardware parameters and path lengths of CMLs. The CML operates at various frequencies with horizontal or vertical polarization, moreover, link paths have lengths ranging from hundreds of meters up to kilometres. The characteristics of the rainfall needs to be reflected as they have impact on the errors (de Vos et al., 2019). Even collocated CMLs can detect considerably dissimilar rainfall information. To increase effectivity of rainfall information retrieval it is crucial to understand uncertainties arising from diversity of CML characteristics.</p><p>This study evaluates collocated CMLs that are assumed to be affected by the same weather condition. Having identical CML characteristics (as well as the propagations of the signals), it is expected to observe the same response patterns in the attenuated signals. Any disagreement could be caused by random error, sensitivity to the rainfall intensities, and/or hardware reaction to the condition (e.g. sensitivity of the antenna radome to the rainfall splash). Therefore, the role of arrangement of the direction of rainfall field advection and position of the collocated link paths is considered. The magnitude of disagreement between different groups of collocated links could be specified based on their characteristics. Oppositely, for collocated links under the same conditions but with different characteristics, the attributes of the individual CMLs are suspected for the disagreement.</p><p> </p><p>References</p><p>de Vos, L. W., Overeem, A., Leijnse, H., and Uijlenhoet, R. (2019). Rainfall Estimation Accuracy of a Nationwide Instantaneously Sampling Commercial Microwave Link Network: Error Dependency on Known Characteristics. Journal of Atmospheric and Oceanic Technology 36, 7, 1267-1283. https://doi.org/10.1175/JTECH-D-18-0197.1</p><p> </p><p>This study was supported by the project SpraiLINK 20-14151J of the Czech Science Foundation.</p>

High Load Jacking Frames for Pin and Hanger Replacement at the Robert Moses Causeway

2020 ◽  
pp. 036119812095907
Author(s):  
Liwei Han ◽  
Qi Ye ◽  
Dan Wei
Keyword(s):  
New York ◽  
Computational Study ◽  
Global Analysis ◽  
Integrated Design ◽  
Integrated Approach ◽  
Efficient Design ◽  
Fully Integrated ◽  
Bridge Structures ◽  
Integrated Design Approach ◽  
Aging Steel

An innovative design of jacking frames was developed for pin and hanger replacement in Robert Moses Causeway (RMC) bridge in Suffolk County, New York. The robust and efficient design of the jacking frames results in a system with improved safety, performance, constructability, and economy. A fully integrated approach for design, fabrication, and construction was employed for higher quality and efficiency. A detailed and precise 3D model was created and directly used for finite element (FE) modeling, producing contract and shop drawings, and designing of temporary work platforms. This paper provides an overview of the integrated design approach and system design, and documents the computational study for this system (global analysis, stress analysis, and large-displacement stability analysis). There are many aging steel bridges in the U.S. and abroad that have similar pin and hanger systems, and jacking frames will be needed to replace those pins and hangers when they exhaust their useful service life. The concepts and details of the jacking frames can easily be emulated by engineers for developing similar safe and robust systems for suspended truss spans and other applicable bridge structures.

scholarly journals Computational Analysis of Performance and Emissions of a Compression Ignition Engine under various Air Induction Methods

2014 ◽  
Vol 09 (1) ◽  
Keyword(s):  
Computational Study ◽  
Simulation Software ◽  
Compression Ignition Engine ◽  
Ic Engine ◽  
Performance And Emission ◽  
Engine Simulation ◽  
Performance And Emissions ◽  
Ci Engine ◽  
The Individual ◽  
Analysis Of Performance

A computational study on performance and exhaust emissions from a 4-stroke DI CI engine using different air induction methods was carried out. Using AVL Boost IC engine simulation software a model was developed with a Naturally Aspirated (NA) air induction mode, the second model was developed by incorporating a turbocharger (TC) and again a third model was developed by the introduction of a turbocharger along with an intercooler (TCI). The individual effects of all the three air induction methods on the performance and emission of engine were studied and compared. The power output for the engine with TCI was observed to be 7.8% more than that of an engine with TC, where as it was even greater i-e 20% more when compared with NA engine. Similar Improved results for torque were also observed in case of an engine with TCI. It was also observed that emissions were higher with TCI followed with TC and NA.

scholarly journals What satisfaction with democracy? A global analysis of “satisfaction with democracy” measures

2021 ◽  
Author(s):  
Daniel Devine
Keyword(s):  
Political Institutions ◽  
Global Analysis ◽  
Individual Level ◽  
Satisfaction With Democracy ◽  
Key Indicator ◽  
Country Differences ◽  
The Individual ◽  
Election Studies ◽  
The Relationship ◽  
Cross National

Asking citizens ‘the way democracy works’ is the basis of a wide literature on the support citizens have for their political institutions, and is one of the most common survey items in political science. Moreover, it is a key indicator for the purported global decline in legitimacy. Yet, its trends, levels and dynamics are still debated, and conclusions may be erroneous. In this paper, we compile a unique global dataset between 1973 and 2018 encompassing all major cross-national datasets and national election studies in 12 countries to study the dynamics and consistency of SWD measures globally. Our results show that while trends and between-country differences in democratic satisfaction are largely similar, the levels of satisfaction vary substantially between survey projects, and both trends and levels vary significantly in several widely studied countries. We show that this has consequences at the individual level: opting for one survey over another may alter our conclusions about the relationship between key demographics and SWD. Thus, researchers studying SWD should endeavour to consult diverse survey sources and should be cautious about their conclusions when they do not, especially when it comes to making claims about changes in SWD over time.

scholarly journals Educate and practice

2018 ◽  
Vol 12 (4) ◽  
pp. 261
Author(s):  
Jorge Mitsuo Mizusaki
Keyword(s):  
Critical Mass ◽  
Easy Access ◽  
Foot And Ankle ◽  
Professional Needs ◽  
Professional Care ◽  
Point To Point ◽  
Board Review ◽  
The Individual ◽  
Heath Care ◽  
New Generation

The participation of our board review through evaluations of the articles submitted to our journal has been instrumental in the formation of the critical mass of foot and ankle surgeons centers. It becomes important in the process of academic refinement of this new generation of thinkers who should implement the technical, scientific, professional and ethical development of future surgeons in the foot and ankle area. One aspect that has stood is the need to plan the preparation of all forms of presentation of an article. Ideally, would be prospective projects with randomization, when pertinent and that would increase the position of the researcher and also our journal. It should be noted that it is available online, with easy access to all interested parties. Certainly, among our goals are the dissemination of our technical skills, our ability to create solutions, which vary point to point in our extensive territory. Efforts are made available to all medical classes.  The characteristic of the foot heath care has demanded integrated multiprofessional actions, and this condition includes the treatment of diabetic feet. Nowadays, the orthopedic surgeon still acts late in these issues, however through the research and publication of papers they can act in a more close, intense andpreventive way, so that the health conditions of the individuals are evaluated, protected and understood as educational actions, basic citizenship. In this way We can control, prevent deformities and catastrophic situations that affect the individual and his social environment. The actions we are developing through stimulating science is one of the pillars of Brazilian Foot and Ankle Society. We have the opportunity to provide in this fourth number of volume 12, articles that refer us to the need to integrate the multi-professional care sectors, both in public and supplementary health for people with chronic diseases such as diabetes and degenerative and rheumatic diseases. It is time to think about integrated solutions that match our professional needs; to modern and effective best practices acting as a scientific association in line with the needs of the Brazilian citizen. The wind blows favourably. Have a great reading in this period of Christmas reflections. Jorge Mitsuo MizusakiEditor-in-chief

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