An INDO investigation of the bonding modes occurring in five-membered heterocyclic thiones

1986 ◽  
Vol 64 (11) ◽  
pp. 2225-2228
Author(s):  
George Kapsomenos ◽  
Pericles Akrivos

A group of five-membered heterocyclic thioketo-compounds is studied by using results derived from the semi-empirical INDO method. The interest of these compounds from a theoretical point of view is the simultaneous presence of both sulfur and nitrogen in active positions so that a diversity of bonding schemes with metal ions could be encountered. The prediction of these coordination aspects are here explained quite satisfactorily by means of the computed HOMO eigenvalues of the ligands and by application of the energy-based HSAB criterion. This criterion is applied in cases where the coordination is not strongly pH dependent and the appropriate ligand form is considered. The straightforward derivation of the conclusions allows predictions of the bonding subtleties to be made in cases where experimental data are lacking or insufficient for clear conclusions.

2003 ◽  
Vol 21 (3) ◽  
pp. 429-436 ◽  
Author(s):  
BAOLIAN CHENG ◽  
JAMES GLIMM ◽  
HYEONSEONG JIN ◽  
DAVID SHARP

Acceleration-driven fluid mixing is studied here from a theoretical point of view. Considerable progress has been achieved in the understanding of mix. Theories of the authors are reviewed that allow prediction of the edge of the mixing zone, in agreement with experimental data. Theories that describe the distribution of masses within the mixing region are also reviewed. The theory we present describes a chunk mix regime, in which two phases are mixed at a chunk level, but for which there is no atomic mixing. Thus the two phases are segregated into disjoint regions of space.


Revista EIA ◽  
2021 ◽  
Vol 19 (37) ◽  
Author(s):  
Lucas Eugênio Rodrigues ◽  
Aílton Carlos Dos Santos Brandão ◽  
George Fernandes Azevedo

This work brings in its scope some analyzes around the constructive methodology of a case study that refers to the implantation of a dolphin (a structure that in this case has the purpose of mooring ships) at Pier III, located in Ponta da Madeira Maritime Terminal, in the city of São Luís, Maranhão, and with a focus on the process of building its infrastructure, more precisely the adopted foundation. This type of work, being port and in a maritime environment is called offshore, the foundation used in this case is the deep type, more precisely called piles excavated with a lost metallic shirt whose constructional scope will be detailed in this work, from the driving from shirts to concreting the piles that made up the system. The theme is approached from a practical and theoretical point of view, with a probabilistic study of the load capacity of foundations based on geometrical data from surveys carried out in the region, in order to define results that include any variability of the location and guarantee functionality and safety necessary for the foundation to achieve the project's objectives and be optimized throughout its useful life. The analysis of the probability of rupture was made using the semi-empirical method of Aoki-Velloso, combined with the First Order Second Moment method in order to compare the result achieved with the established parameter values. The work also aims to serve as a basis for future guidance and guidance on the topic, which does not have such a vast bibliography, mainly in view of the installation of new similar projects in the region and in other locations.


2021 ◽  
pp. 2150157
Author(s):  
E. Benedetto ◽  
A. Feoli ◽  
A. L. Iannella

Measurements for the expansion rate of the universe disagree. Indeed, local measurements suggest a higher value of the Hubble constant than those performed through the cosmic microwave background. This fact led to a very interesting debate within the scientific community. The paper is not devoted to give solutions to the problem of “Hubble tension”. The aim of this paper is, on the contrary, to deduce the [Formula: see text] cosmological parameter from a theoretical point of view, using only two experimental data: the temperature of CMB today and the temperature of photons near the decoupling time.


2021 ◽  
Vol 21 (03) ◽  
pp. 2150015
Author(s):  
H. BENNACEUR ◽  
S. RAMTANI ◽  
T. OUTTAS ◽  
T. BOUKHAROUBA

It is well argued that stability-initiated failure dominates, especially in older bone, because of the instability of single trabeculae which is prone to inelastic buckling at stresses far less than expected for strength-based failure. It is also well known that when several horizontal struts have disappeared, trabecula fails due to compression-buckling load. In this contribution, our main goal is to improve, from theoretical point of view, the mechanistic understanding of bone buckling failure which is known to be at the core of important clinical problems. For that and with respect to previous works, an attempt is made in order to establish a simplified adaptive-beam buckling model, formulated within the context of the nonlocal adaptive continuum mechanics, from which numerical computations were performed in order to get a better knowledge about bone-column buckling mechanism affected by both bone density and bone density gradient distributions restricted to Euler–Bernoulli beam theory. An attempt is made to compare the experimental data with the response of our simplified model. For that, controlled buckling tests of single trabeculae were carried out from three medial tibia end sections (knee joint).


1982 ◽  
Vol 47 (12) ◽  
pp. 3199-3205 ◽  
Author(s):  
Igor Tvaroška

Structure of chloromethyloxirane during rotation around the C-C single bond connecting oxirane ring and chloromethyl group has been studied theoretically in twelve solvents. Molecular characteristics and energy of the isolated molecule have been calculated by the semi-empirical MNDO method of molecular orbitals. The MNDO calculation predicts the existence of only two synclinal conformers G-1 and G-2, more stable being the less polar G-2, μ = 2.39 . 10-30 mC. However, the calculation carried out for dilute solutions including the solvation energy by the method of continuum reveals the presence of the third, antiperiplanar conformer T, μ = 9.26 . 10-30 mC. Populations of the individual conformers depend considerably on solvent, the most stable in ethanol being G-1, μ = 11.06 . 10-30 mC. The results obtained are compared with experimental data and also discussed from the point of view of the gauche effect.


2019 ◽  
Vol 92 ◽  
pp. 02009
Author(s):  
Elena Peri ◽  
Lars Bo Ibsen ◽  
Benjaminn Nordahl Nielsen

In the past decades an extensive work was done in order to improve the performance and increase the reliability of triaxial testing. Among the several changes made in order to solve the inaccuracies of the traditional test configuration, two of them are discussed in this paper: the sample slenderness [in other words, the H/D ratio] and the introduction of smooth end platens instead of the rough ones. By using H/D=1 and not the usual H/D=2 ratio, the formation of a single line-rapture and the bulge shape seem prevented. The smooth ends decrease the restrain at the top and bottom of the sample. From a theoretical point of view the effects of these changes are clear, but experimentally, the results coming from various studies are contradictory. The purpose of this paper is to elucidate the previous findings on the topic, including both laboratory and FEM modelling test programs.


Computers ◽  
2021 ◽  
Vol 10 (1) ◽  
pp. 11
Author(s):  
Lorenzo Vaccaro ◽  
Giuseppe Sansonetti ◽  
Alessandro Micarelli

In recent years, Automated Machine Learning (AutoML) has become increasingly important in Computer Science due to the valuable potential it offers. This is testified by the high number of works published in the academic field and the significant efforts made in the industrial sector. However, some problems still need to be resolved. In this paper, we review some Machine Learning (ML) models and methods proposed in the literature to analyze their strengths and weaknesses. Then, we propose their use—alone or in combination with other approaches—to provide possible valid AutoML solutions. We analyze those solutions from a theoretical point of view and evaluate them empirically on three Atari games from the Arcade Learning Environment. Our goal is to identify what, we believe, could be some promising ways to create truly effective AutoML frameworks, therefore able to replace the human expert as much as possible, thereby making easier the process of applying ML approaches to typical problems of specific domains. We hope that the findings of our study will provide useful insights for future research work in AutoML.


2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Dmitry V. Zlenko ◽  
Daria N. Vtyurina ◽  
Sergey V. Usachev ◽  
Aleksey A. Skoblin ◽  
Mariya G. Mikhaleva ◽  
...  

AbstractThe cold alkaline treatment or mercerization of cellulose is widely used in industry to enrich the cellulose raw with high-molecular-weight $$\alpha$$ α -cellulose. Washing out of hemicelluloses by alkalies is accompanied by the rearrangement of the cellulose chains’ packing, well known as a transition between cellulose I and cellulose II. Cellulose II can also be produced by the precipitation of the cellulose solutions (regeneration). The currently accepted theory implies that in cellulose II, both mercerized and regenerated, the macromolecules are arranged antiparallelly. However, forming such a structure in the course of the mercerization seems to be significantly hindered, while it seems to be quite possible in the regeneration process. In this work, we discuss the sticking points in the theory on the antiparallel structure of mercerized cellulose from a theoretical point of view summarizing all of the available experimental data in the field.


1995 ◽  
Vol 10 ◽  
pp. 437-438
Author(s):  
F. Spite

The exact title of the JD 11 was: “stellar and interstellar lithium and primordial nucleosynthesis”. The large amount of work recently done about lithium provided an incentive for a discussion among the members of several commissions of the IAU. Lithium is a peculiar element. Since it is not produced in supernovae (at least such a production is not proven and would be quite different from the production of the other elements) its presence in old material is a legacy of the primordial nucleosynthesis. But lithium is a fragile element, and from a theoretical point of view, there are arguments tending to conclude that, in old stars, this legacy has been depleted. This difficult problem is areal challenge, an has been the motivation for many different works. The analysis of the lithium behavior in well known stars, of all kind of ages, metallicities, structures, peculiarities etc. is therefore extremely useful in order to understand the physicalprocesse at work for lithium depletion, and the reader will find here many up-to-date data. The analysis of lithium in interstellar material provides an essential information. Many works about lithium are in progress throughout the world on the different points of interest, so that the General Assembly of the IAU was an excellent occasion to have a review of the recent progresses made in different areas. A summary of (nearly) each communication made during the Joint Discussion 11 may be found hereafter. Longer summaries of the talks, and summaries of the posters will be published in a forthcoming volume of the Memorie of the Società Astronomica Italiana.


1836 ◽  
Vol 126 ◽  
pp. 377-415

Previous to Captain Back’s departure in 1833 with the expedition for the relief of Captain Ross, he consulted me respecting the nature of the magnetical observations which I considered it desirable should be made in the regions he was likely to visit. I was fully sensible that, however available the expedition on which he had so nobly volunteered might be made to the cause of science, its primary object, and that to which all others must give place, was the relief of our gallant countrymen, at that time considered to be in imminent danger of perishing in the inhospitable regions which their enterprising spirit had led them to explore. I therefore considered it an object of the first importance, that whatever observations were to be made during the movements of the expedition should be so conducted as to cause as little delay as possible consistently with obtaining data for correct results, and also, that they should be made in the order of their importance. Compared with observations of the direction of the magnetic needle, both with reference to the meridian and to the vertical, other observations are of minor importance towards establishing anything like a theory of terrestrial magnetism. Considering that observations of the direction of the needle with reference to the meridian, though quite as important in a theoretical point of view as those with regard to the vertical, were necessarily called for in the conducting of the expedition, I, in the first instance, pointed out the observations which I considered necessary for determining the dip of the needle at the various stations where it might be practicable to make such observations; and I left the less important ones for the determination of the relative intensities of the absolute force acting upon the needle, which required more care, attention and assistance, to be made or not, according to the circumstances under which the expedition might be placed. Immediately on his return, Captain Back did me the favour to place all his magnetical observations at my disposal, and I feel that I should not do justice to the zeal and ability which that enterprising officer has displayed in the cause of science, if I did not, now that I have had leisure to reduce the observations, lay an account of them before the Royal Society.


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