Anisotropic stress state and small strain stiffness in granular materials: RC experiments and DEM simulations
Sign Up to like & getrecommendations! Published in 2020 at "Meccanica"
DOI: 10.1007/s11012-020-01229-8
Abstract: The paper combines experimental and numerical analyses to study the relation between small strain stiffness and micro-structure of an idealized granular material under isotropic and anisotropic stress conditions. Results from the resonant column device on… read more here.
Keywords: strain stiffness; small strain; coordination number; anisotropic stress ... See more keywords
Critical fluid density obtained from the theory of generalized charges in accordance with the hypothesis on the first coordination number
Sign Up to like & getrecommendations! Published in 2020 at "Structural Chemistry"
DOI: 10.1007/s11224-020-01675-w
Abstract: In this article, a model of hard spheres for critical fluid, based on the hypothesis on the coordination number of molecules in minimally bound infinite clusters, is considered. Variants of homogeneous (quasi-crystalline lattice) and heterogeneous… read more here.
Keywords: generalized charges; critical fluid; coordination number; theory generalized ... See more keywords
C2H2 semi-hydrogenation on the metal M (M = Cu, Ag, Au) alloyed single-atom Pd catalysts: Effects of Pd coordination number and environment on the catalytic performance
Sign Up to like & getrecommendations! Published in 2021 at "Chemical Engineering Science"
DOI: 10.1016/j.ces.2021.116786
Abstract: Abstract Aiming at understanding the effects of Pd coordination number and environment on the catalytic performance of C2H2 semi-hydrogenation, DFT calculations were performed to illustrate C2H2 semi-hydrogenation mechanism on the M(M = Cu, Ag, Au) alloyed single-atom… read more here.
Keywords: single atom; c2h2 semi; coordination number; alloyed single ... See more keywords
A stochastic particle breakage model for granular soils subjected to one-dimensional compression with emphasis on the evolution of coordination number
Sign Up to like & getrecommendations! Published in 2019 at "Computers and Geotechnics"
DOI: 10.1016/j.compgeo.2019.04.010
Abstract: Abstract Prediction of the evolution of particle size distribution (PSD) is of great importance for studying particle breakage. This paper presents a stochastic approach, namely a Markov chain model, for predicting the evolution of PSD… read more here.
Keywords: dimensional compression; model; coordination number; one dimensional ... See more keywords
Orbitalwise Coordination Number for Predicting Adsorption Properties of Metal Nanocatalysts.
Sign Up to like & getrecommendations! Published in 2017 at "Physical review letters"
DOI: 10.1103/physrevlett.118.036101
Abstract: We present the orbitalwise coordination number CN^{α} (α=s or d) as a reactivity descriptor for metal nanocatalysts. With the noble metal Au (5d^{10}6s^{1}) as a specific case, the CN^{s} computed using the two-center s-electron hopping… read more here.
Keywords: adsorption; adsorption properties; predicting adsorption; orbitalwise coordination ... See more keywords
Effects of electron-donating ability of binding sites on coordination number: the interactions of a cyclic Schiff base with copper ions.
Sign Up to like & getrecommendations! Published in 2023 at "Acta crystallographica. Section C, Structural chemistry"
DOI: 10.1107/s2053229623002280
Abstract: The stepwise addition of Cu2+ ions to the nonplanar cyclic Schiff base 5,9,14,18-tetramethyl-1,4,10,13-tetraazacyclooctadeca-5,8,14,17-tetraene-7,16-dione (H4daaden, C18H28N4O2), yields a one-end-open dinuclear copper chelate. The pyridine adduct of the dinuclear copper chelate, namely, [μ-6,11-dimethyl-7,10-diazahexadeca-5,11-diene-2,4,13,15-tetraolato(4-)](pyridine)dicopper(II), [Cu2(C16H20N2O4)(C5H5N)], was characterized by… read more here.
Keywords: coordination number; copper; coordination; geometry ... See more keywords
Effects of chemical composition and mean coordination number on glass transitions in Ge–Sb–Se glasses
Sign Up to like & getrecommendations! Published in 2017 at "Modern Physics Letters B"
DOI: 10.1142/s0217984917503420
Abstract: Glass transitions in the Ge–Sb–Se glasses were investigated by means of differential scanning calorimetry (DSC) under non-isothermal conditions. The glass transition temperature (Tg), activation energy of glass transition (Et), and fragility index as functions of… read more here.
Keywords: glass; coordination number; composition; glass transitions ... See more keywords
Connections Between Topology and Macroscopic Mechanical Properties of Three-Dimensional Open-Pore Materials
Sign Up to like & getrecommendations! Published in 2018 at "Frontiers in Materials"
DOI: 10.3389/fmats.2018.00069
Abstract: This work addresses a number of fundamental questions regarding the topological description of materials characterized by a highly porous three-dimensional structure with bending as the major deformation mechanism. Highly efficient finite-element beam models were used… read more here.
Keywords: coordination; average coordination; topology; number ... See more keywords
Effect of the Free Volume on the Electronic Structure of Cu70Zr30 Metallic Glasses
Sign Up to like & getrecommendations! Published in 2020 at "Materials"
DOI: 10.3390/ma13214911
Abstract: While it is accepted that the plastic behavior of metallic glasses is affected by their free volume content, the effect on chemical bonding has not been investigated systematically. According to electronic structure analysis, the overall… read more here.
Keywords: free volume; electronic structure; coordination number; volume ... See more keywords