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Author(s):  
Vu Thanh Long ◽  
Hoang Tung

Abstract Owing to mathematical and geometrical complexities, there is an evident lack of stability analyses of thick closed shell structures with porosity. The present work aims to analyze the effects of porosities, elasticity of edge constraint and surrounding elastic media on the buckling resistance capacity of thick functionally graded material (FGM) toroidal shell segments subjected to external pressure, elevated temperature and the combined action of these loads. The volume fractions of constituents are varied across the thickness according to power law functions and effective properties of the FGM are determined using a modified rule of mixture. The porosities exist in the FGM through even and uneven distributions. Governing equations are based on a higher order shear deformation theory taking into account interactive pressure from surrounding elastic media. These equations are analytically solved and closed-form expressions of buckling loads are derived adopting the two-term form of deflection along with Galerkin method. Parametric studies indicate that the porosities have beneficial and deteriorative influences on the buckling resistance capacity of thermally loaded and pressure loaded porous FGM toroidal shell segments, respectively. Furthermore, tangential constraints of edges lower the buckling resistance capacity of the shells, especially at elevated temperatures.


Nanomaterials ◽  
2022 ◽  
Vol 12 (2) ◽  
pp. 218
Author(s):  
Silvia Carlotto ◽  
Iulia Cojocariu ◽  
Vitaliy Feyer ◽  
Luca Floreano ◽  
Maurizio Casarin

Density functional theory, combined with the molecular cluster model, has been used to investigate the surface trans-effect induced by the coordination of small molecules L (L = CO, NH3, NO, NO2 and O2) on the cobalt electronic structure of cobalt tetraphenylporphyrinato (CoTPP) surface-supported on coinage metal surfaces (Cu, Ag, and Au). Regardless of whether L has a closed- or an open-shell electronic structure, its coordination to Co takes out the direct interaction between Co and the substrate eventually present. The CO and NH3 bonding to CoTPP does not influence the Co local electronic structure, while the NO (NO2 and O2) coordination induces a Co reduction (oxidation), generating a 3d8 CoI (3d6 CoIII) magnetically silent closed-shell species. Theoretical outcomes herein reported demonstrate that simple and computationally inexpensive models can be used not only to rationalize but also to predict the effects of the Co–L bonding on the magnetic behaviour of CoTPP chemisorbed on coinage metals. The same model may be straightforwardly extended to other transition metals or coordinated molecules.


2022 ◽  
Vol 105 (3) ◽  
Author(s):  
Zhichen Pu ◽  
Ning Zhang ◽  
Hong Jiang ◽  
Yunlong Xiao
Keyword(s):  

Molecules ◽  
2022 ◽  
Vol 27 (2) ◽  
pp. 377
Author(s):  
Frank Weinhold

Intermolecular bonding attraction at π-bonded centers is often described as “electrostatically driven” and given quasi-classical rationalization in terms of a “pi hole” depletion region in the electrostatic potential. However, we demonstrate here that such bonding attraction also occurs between closed-shell ions of like charge, thereby yielding locally stable complexes that sharply violate classical electrostatic expectations. Standard DFT and MP2 computational methods are employed to investigate complexation of simple pi-bonded diatomic anions (BO−, CN−) with simple atomic anions (H−, F−) or with one another. Such “anti-electrostatic” anion–anion attractions are shown to lead to robust metastable binding wells (ranging up to 20–30 kcal/mol at DFT level, or still deeper at dynamically correlated MP2 level) that are shielded by broad predissociation barriers (ranging up to 1.5 Å width) from long-range ionic dissociation. Like-charge attraction at pi-centers thereby provides additional evidence for the dominance of 3-center/4-electron (3c/4e) nD-π*AX interactions that are fully analogous to the nD-σ*AH interactions of H-bonding. Using standard keyword options of natural bond orbital (NBO) analysis, we demonstrate that both n-σ* (sigma hole) and n-π* (pi hole) interactions represent simple variants of the essential resonance-type donor-acceptor (Bürgi–Dunitz-type) attraction that apparently underlies all intermolecular association phenomena of chemical interest. We further demonstrate that “deletion” of such π*-based donor-acceptor interaction obliterates the characteristic Bürgi–Dunitz signatures of pi-hole interactions, thereby establishing the unique cause/effect relationship to short-range covalency (“charge transfer”) rather than envisioned Coulombic properties of unperturbed monomers.


2022 ◽  
Author(s):  
Mike J. Newland ◽  
Camille Mouchel-Vallon ◽  
Richard Valorso ◽  
Bernard Aumont ◽  
Luc Vereecken ◽  
...  

Abstract. Reaction with ozone is an important atmospheric removal process for alkenes. The ozonolysis reaction produces carbonyls, and carbonyl oxides (Criegee intermediates, CI), which can rapidly decompose to yield a range of closed shell and radical products, including OH radicals. Consequently, it is essential to accurately represent the complex chemistry of Criegee intermediates in atmospheric models in order to fully understand the impact of alkene ozonolysis on atmospheric composition. A mechanism construction protocol is presented which is suitable for use in automatic mechanism generation. The protocol defines the critical parameters for describing the chemistry following the initial reaction, namely: the primary carbonyl / CI yields from the primary ozonide fragmentation; the amount of stabilisation of the excited CI (CI*); the unimolecular decomposition pathways, rates and products of the CI; the bimolecular rates and products of atmospherically important reactions of the stabilised CI (SCI). This analysis implicitly predicts the yield of OH from the alkene-ozone reaction. A comprehensive database of experimental OH, SCI and carbonyl yields has been collated using reported values in the literature and used to assess the reliability of the protocol. The protocol provides estimates OH, SCI and carbonyl yields with a root mean square error of 0.13 and 0.12 and 0.14, respectively. Areas where new experimental and theoretical data would improve the protocol and its assessment are identified and discussed.


2022 ◽  
Author(s):  
Yuan Li ◽  
Zhicai He ◽  
Weixuan Liang ◽  
Peng Liu ◽  
Yiheng Zhang ◽  
...  

Non-fullerene acceptors exhibit great potential to improve photovoltaic performances of organic solar cells. However, it is important to further enhance chemical stability and device durability for future commercialization, especially for...


2022 ◽  
Vol 58 (1) ◽  
Author(s):  
A. Tichai ◽  
P. Arthuis ◽  
H. Hergert ◽  
T. Duguet

AbstractThe goal of the present paper is twofold. First, a novel expansion many-body method applicable to superfluid open-shell nuclei, the so-called Bogoliubov in-medium similarity renormalization group (BIMSRG) theory, is formulated. This generalization of standard single-reference IMSRG theory for closed-shell systems parallels the recent extensions of coupled cluster, self-consistent Green’s function or many-body perturbation theory. Within the realm of IMSRG theories, BIMSRG provides an interesting alternative to the already existing multi-reference IMSRG (MR-IMSRG) method applicable to open-shell nuclei. The algebraic equations for low-order approximations, i.e., BIMSRG(1) and BIMSRG(2), can be derived manually without much difficulty. However, such a methodology becomes already impractical and error prone for the derivation of the BIMSRG(3) equations, which are eventually needed to reach high accuracy. Based on a diagrammatic formulation of BIMSRG theory, the second objective of the present paper is thus to describe the third version (v3.0) of the code that automatically (1) generates all valid BIMSRG(n) diagrams and (2) evaluates their algebraic expressions in a matter of seconds. This is achieved in such a way that equations can easily be retrieved for both the flow equation and the Magnus expansion formulations of BIMSRG. Expanding on this work, the first future objective is to numerically implement BIMSRG(2) (eventually BIMSRG(3)) equations and perform ab initio calculations of mid-mass open-shell nuclei.


2021 ◽  
Vol 8 (1) ◽  
pp. 6
Author(s):  
Jacques Curély

In earlier work, we previously established a formalism that allows to express the exchange energy J vs. fundamental molecular integrals without crystal field, for a fragment A–X–B, where A and B are 3d1 ions and X is a closed-shell diamagnetic ligand. In this article, we recall this formalism and give a physical interpretation: we may rigorously predict the ferromagnetic (J < 0) or antiferromagnetic (J > 0) character of the isotropic (Heisenberg) spin-spin exchange coupling. We generalize our results to ndm ions (3 £ n £ 5, 1 £ m £ 10). By introducing a crystal field we show that, starting from an isotropic (Heisenberg) exchange coupling when there is no crystal field, the appearance of a crystal field induces an anisotropy of exchange coupling, thus leading to a z-z (Ising-like) coupling or a x-y one. Finally, we discuss the effects of a weak crystal field magnitude (3d ions) compared to a stronger (4d ions) and even stronger one (5d ions). In the last step, we are then able to write the corresponding Hamiltonian exchange as a spin-spin one.


Author(s):  
Xinlei Yu ◽  
Dan Li ◽  
Kun Wang ◽  
Tao Xia ◽  
Chang Xu ◽  
...  
Keyword(s):  

2021 ◽  
Vol 104 (6) ◽  
Author(s):  
Hantao Li ◽  
Zhongzhou Ren ◽  
Chengwei Dong ◽  
Yue Hu

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