structure property
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2022 ◽  
Vol 211 ◽  
pp. 114478
Michiel Larmuseau ◽  
Koenraad Theuwissen ◽  
Kurt Lejaeghere ◽  
Lode Duprez ◽  
Tom Dhaene ◽  

2022 ◽  
Vol 19 (2) ◽  
pp. 2022
Tapan Kumar Baishya ◽  
Bijit Bora ◽  
Pawan Chetri ◽  
Upashana Gogoi

Topological indices (TI) (descriptors) of a molecular graph are very much useful to study various physiochemical properties. It is also used to develop the quantitative structure-activity relationship (QSAR), quantitative structure-property relationship (QSPR) of the corresponding chemical compound. Various techniques have been developed to calculate the TI of a graph. Recently a technique of calculating degree-based TI from M-polynomial has been introduced. We have evaluated various topological descriptors for 3-dimensional TiO2 crystals using M-polynomial. These descriptors are constructed such that it contains 3 variables (m, n and t) each corresponding to a particular direction. These 3 variables facilitate us to deeply understand the growth of TiO2 in 1 dimension (1D), 2 dimensions (2D), and 3 dimensions (3D) respectively. HIGHLIGHTS Calculated degree based Topological indices of a 3D crystal from M-polynomial A relation among various Topological indices is established geometrically Variations of Topological Indices along three dimensions (directions) are shown geometrically Harmonic index approximates the degree variation of oxygen atom

JOM ◽  
2022 ◽  
Andrew B. Kustas ◽  
Donald F. Susan ◽  
Todd Monson

AbstractSoft-magnetic alloys exhibit exceptional functional properties that are beneficial for a variety of electromagnetic applications. These alloys are conventionally manufactured into sheet or bar forms using well-established insgot metallurgy practices that involve hot- and cold-working steps. However, recent developments in process metallurgy have unlocked opportunities to directly produce bulk soft-magnetic alloys with improved, and often tailorable, structure–property relationships that are unachievable conventionally. The emergence of unconventional manufacturing routes for soft-magnetic alloys is largely motivated by the need to improve the energy efficiency of electromagnetic devices. In this review, literature that details emerging manufacturing approaches for soft-magnetic alloys is overviewed. This review covers (1) severe plastic deformation, (2) recent advances in melt spinning, (3) powder-based methods, and (4) additive manufacturing. These methods are discussed in comparison with conventional rolling and bar processing. Perspectives and recommended future research directions are also discussed.

Synlett ◽  
2022 ◽  
Birgit Esser ◽  
Jan S Wössner ◽  
Mathias Hermann

Conjugated nanohoops are excellent candidates to study structure-property relationships, as optoelectronic materials and as hosts for supramolecular chemistry. While carbon nanohoops containing aromatics are well studied, antiaromatic units had not been incorporated until recently by our group using dibenzo[a,e]pentalene (DBP). The non-alternant electronic character of the DBP units significantly influences the optoelectronic properties of such nanohoops. We herein summarize our synthetic strategies to DBP-containing nanohoops, their structural and electronic properties, chirality and host-guest chemistry. We demonstrate how incorporating antiaromatic units leads to unique properties and opens new synthetic avenues, making such nanohoops attractive as potential electronic materials.

JOM ◽  
2022 ◽  
Humaira Zafar ◽  
Muna Khushaim ◽  
Florent Ravaux ◽  
Dalaver H. Anjum

2022 ◽  
Vol 23 (2) ◽  
pp. 799
Svetlana A. Sorokina ◽  
Stepan P. Mikhailov ◽  
Nina V. Kuchkina ◽  
Alexey V. Bykov ◽  
Alexander L. Vasiliev ◽  

Hydrogenation of levulinic acid (LA) obtained from cellulose biomass is a promising path for production of γ-valerolactone (GVL)—a component of biofuel. In this work, we developed Ru nanoparticle containing nanocomposites based on hyperbranched pyridylphenylene polymer, serving as multiligand and stabilizing matrix. The functionalization of the nanocomposite with sulfuric acid significantly enhances the activity of the catalyst in the selective hydrogenation of LA to GVL and allows the reaction to proceed under mild reaction conditions (100 °C, 2 MPa of H2) in water and low catalyst loading (0.016 mol.%) with a quantitative yield of GVL and selectivity up to 100%. The catalysts were successfully reused four times without a significant loss of activity. A comprehensive physicochemical characterization of the catalysts allowed us to assess structure-property relationships and to uncover an important role of the polymeric support in the efficient GVL synthesis.

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