ARTICLE | doi:10.20944/preprints202011.0614.v1
Subject: Engineering, Automotive Engineering Keywords: Material number; Similarity; Scaling; Strain hardening; Strain rate; Temperature; Structural impact
Online: 24 November 2020 (11:04:32 CET)
When different strain hardening and strain rate sensitive materials are used for scaled model and prototype, the traditional pure geometrical similarity laws of solid mechanics will fail. Although correcting the basic scaling factors of velocity, density and geometry have been developed to compensate for the material distortion in recent non-geometric scaling works, it is difficult to be widely used because of its inherent indirect (depending on the structural strain and strain rate responses) and inexact (having significant prediction errors for prototype) defects. In this paper, a framework of material similarity, based on the new suggested material dimensionless numbers and the ‘Material number vs. strain/strain-rate’ function curves, are further developed, which represents the objective requirement of similarity theory for the basic mechanical properties of materials. It is demonstrated what is similitude materials of solid mechanics and how to use the best similitude materials to overcome the non-scalabilities of materials for identical or different materials. The direct and exact solution of the basic correction factors is further obtained and therefore overcomes the previous inherent indirect and inexact defects radically. Based on the similarity evaluation of different materials of the classical constitutive models, the impacted structures of circular plate and crooked plate with strain hardening and strain rate sensitive materials are verified numerically. The results show the completely different materials can be exact similitude for various structural behaviors (strain, strain rate, stress and displacement) of time and space fields after using the best similitude materials; and the basic correction factors do not depend on the structural strain and strain rate responses. As a contrast, when the non-similitude materials are used, the similarity results are very sensitive to the selection of strain/strain-rate and often leads to failed predictions. In addition, for the material elastic and temperature effects, the proposed method is also discussed to be valid.
ARTICLE | doi:10.20944/preprints202002.0394.v1
Subject: Engineering, Mechanical Engineering Keywords: Dimensionless number; Similarity; Scaling; Geometric distortion; Structural impact
Online: 26 February 2020 (12:28:04 CET)
A framework of similarity laws, termed oriented-density-length-velocity (ODLV) framework, is suggested for the geometric distorted structures subjected to impact loading. The distinct feature of this framework is that the newly proposed oriented dimensions, dimensionless numbers and scaling factors for physical quantity are explicitly expressed by the characteristic lengths of three spatial directions, which overcome the inherent defects that traditional scalar dimensional analysis could not express the effects of structural geometric characteristics and spatial directions for similarity. The non-scalabilities of geometrical distortion as well as other distortions such as different materials and gravity could be compensated by the reasonable correction for the impact velocity, the geometrical thickness and the density, when the proposed dimensionless number of equivalent stress is used between scaled model and prototype. Three analytical models of beam, plate and shell subjected to impact mass or impulsive velocity are verified by equation analysis. And a numerical model of circular plate subjected to dynamic pressure pulse is verified in more detail, form the view of point of space deformation, deformation history and the components of displacement, strain and stress. The results show that the proposed dimensionless numbers have attractively perfect ability to express the dimensionless response equations of displacement, angle, time, strain and strain rate. When the proposed dimensionless numbers are used to regularize impact models, the structural responses of the geometrically distorted scaled models can behave the completely identical behaviors with those of the prototype on space and time —not only for the direction-independent equivalent stress, strain and strain rate but also for the direction-dependent displacement, stress and strain components.
ARTICLE | doi:10.20944/preprints202201.0052.v1
Subject: Materials Science, Metallurgy Keywords: metal-ceramic; microwave sintering; susceptor; phase modulation; nanostructures
Online: 6 January 2022 (09:42:02 CET)
This study provides a novel method to prepare metal-ceramic composites from magnetically selected iron ore using microwave heating. By introducing three different microwave susceptors (Activated Carbon, SiC, and a mixture of Activated Carbon and SiC) during the microwave process, effective control of the ratio of metallic and ceramic phases has been achieved easily. The effects of the three susceptors on the microstructure of the metal-ceramics and the related reaction mechanisms were also investigated in detail. The results show that the metal phase (Fe) and ceramic phase (Fe2SiO4, FeAl2O4) can be maintained, but the metal phase to ceramic phase changed significantly. In particular, the microstructures appeared as well-distributed nanosheet structures with diameters of ~400 nm and thicknesses of ~20 nm when SiC was used as the microwave susceptor.
ARTICLE | doi:10.20944/preprints201902.0237.v1
Subject: Chemistry, General & Theoretical Chemistry Keywords: PCTA/PT/DTs; formation mechanism; radical/molecule coupling; density functional theory; rate constant
Online: 26 February 2019 (11:29:37 CET)
Polychlorinated phenoxathiins (PCPTs), polychlorinated dibenzothiophenes (PCDTs), and polychlorinated thianthrenes (PCTAs) are sulfur analogues of polychlorinated dibenzo-p-dioxins and polychlorinated dibenzofurans (PCDD/DFs). Chlorothiophenols(CTPs) and chlorophenols (CPs) are key precursors to form PCTA/PT/DTs, which can form chloro(thio)phenoxy radical, sulfydryl/hydryl-substituted phenyl radical and (thio)phenoxyl diradicals. The available radical/radical PCTA/DT formation mechanism failed to explain the higher concentration of PCDTs than that of PCTAs under the pyrolysis or combustion conditions. Thus in this work, a detailed thermodynamics and kinetic calculations were carried out to investigate the pre-intermediates formation for PCTA/PT/DTs from radial/molecule coupling of 2-C(T)P with their key radical species. Our study found that the radial/molecule mechanism can thermodynamically and kinetically contribute to the gas-phase formation of PCTA/PT/DT/s. The S/C coupling modes to form thioether-(thio)enol intermediats are preferable over the O/C coupling modes to form ether-(thio)enol intermediats. Thus, although the radial/molecule coupling of chlorophenoxy radical with 2-C(T)P have no effect on the PCDD/PTs formation, the radial/molecule coupling of chlorothiophenoxy radical with 2-C(T)P play an important role in the PCDT/PT formation. Most importantly, the pre-PCDT intermediates formation pathways from the coupling of sulfydryl/hydryl-substituted phenyl radical with 2-C(T)P and the coupling of (thio)phenoxyl diradicals with 2-C(T)P are more favorable to pre-PCTA/PT intermediates formation pathways from the coupling of chlorothiophenoxy radical with 2-C(T)P, which can give reasonable explanation for the high PCDT-to-PCTA ratio in the environment.
ARTICLE | doi:10.20944/preprints202208.0355.v1
Subject: Medicine & Pharmacology, Psychiatry & Mental Health Studies Keywords: developmental delay; de novo mutation; protein-protein interaction; PPI interface; protein in-teractome; PsymuKB
Online: 19 August 2022 (04:50:42 CEST)
Mutations, especially those at the protein-protein interaction (PPI) interface, have been associated with various diseases. Meanwhile, though de novo mutations (DNMs) have been proven important in neuropsychiatric disorders, such as developmental delay (DD), the relationship between PPI interface DMNs and DD has not been well studied. Here we curated developmental delay DNM datasets from the PsyMuKB database and showed that DD patients showed a higher rate and deleteriousness in DNM missense on the PPI interface than sibling control. Next, we identified 302 DD-related PsychiPPIs, defined as PPI harboring a statistically significant number of DNM missenses at their interface, and 42 DD candidate genes from PsychiPPI. We then observed that PsychiPPIs preferentially affected hub proteins in the human protein interactome network. When analyzing DD candidate genes using gene ontology and gene spatio-expression, we found that PsychiPPI genes carrying PPI interface mutations, such as FGFR3 and ALOX5, were enriched in development-related pathways and the development of the neocortex, and cerebellar cortex, suggesting their potential involvement in the etiology of DD. Our results demonstrated that DD patients carried an excess burden of PPI-truncating DNM, which could be used to efficiently search for disease-related genes and mutations in large-scale sequencing studies. In conclusion, our comprehensive study indicated the significant role of PPI interface DNMs in developmental delay pathogenicity.
ARTICLE | doi:10.20944/preprints202206.0399.v1
Subject: Earth Sciences, Atmospheric Science Keywords: carbazole; OH radical; rate constants; oxidation mechanism; density functional theory (DFT)
Online: 29 June 2022 (08:19:43 CEST)
Carbazole is one of the typical heterocyclic aromatic compounds (NSO-HETs) observed in pol-luted urban atmosphere, which has become a serious environmental concern. The most im-portant atmospheric loss process of carbazole is the reaction with OH radical. The present work investigated the mechanism of OH-initiated atmospheric oxidation degradation of carbazole by using density functional theory (DFT) calculations at the M06-2X/6-311++G(3df,2p)//M06-2X/6-311+G(d,p) level. The rate constants were determined by the Rice-Ramsperger-Kassel-Marcus (RRKM) theory. The lifetime of carbazole determined by OH was compared with other typical NSO-HETs. The theoretical results show that the degradation of carbazole initiated by OH radical includes four types of reactions: OH additions to “bend” C atoms, OH additions to “benzene ring” C atoms, H abstractions from C-H bonds and the H ab-straction from N-H bond. The OH addition to C1 atom and the H abstraction from N-H bond are energetically favorable. The main oxidation products are hydroxycarbazole, dialdehyde, carba-zolequinone, carbazole-ol, hydroxy-carbazole-one and hydroperoxyl-carbazole-one. The calcu-lated overall rate constant of carbazole oxidation by OH radical is 6.52 × 10−12 cm3 molecule−1 s−1 and the atmospheric lifetime is 43.92 h under the condition of 298 K and 1 atm. The lifetime of carbazole determined by OH radical is similar with that of dibenzothiophene oxidation but longer than those of pyrrole, indole, dibenzofuran and fluorene. This work provides a better understanding of the reactivity of carbazole in the atmospheric environment, the formation of secondary organic aerosols, and the chemical degradation and removal of carbazole in the at-mospheric environment.