Direct insight into the formation driving force, sensitivity and detonation performance of the observed CL-20-based energetic cocrystals

CrystEngComm ◽  
2018 ◽  
Vol 20 (38) ◽  
pp. 5790-5800 ◽  
Author(s):  
Binghui Duan ◽  
Yuanjie Shu ◽  
Ning Liu ◽  
Bozhou Wang ◽  
Xianming Lu ◽  
...  
Keyword(s):  
Physicochemical Properties ◽  
Driving Force ◽  
Underlying Mechanism ◽  
Detonation Performance ◽  
Force Sensitivity ◽  
Insight Into ◽  
Formation Driving

This work elucidated the underlying mechanism of the dramatic and divergent physicochemical properties of CL-20-based energetic cocrystals.

Computational insights into the formation driving force of CL-20 based solvates and their desolvation process

CrystEngComm ◽  
2021 ◽  
Author(s):  
Kun Wang ◽  
Weihua Zhu
Keyword(s):  
Intermolecular Interactions ◽  
Driving Force ◽  
Molecular Structures ◽  
Detonation Performance ◽  
Crystal And Molecular Structures ◽  
Formation Driving

The crystal and molecular structures, intermolecular interactions, detonation performance, and desolvation process of pure γ-CL-20 and its solvates, namely CL-20/DMF (N,N-dimethylformamide), CL-20/DO (1,4-dioxane) and, CL-20/NMP (N-methyl-2-pyrrolidone), were comparatively studied by...

scholarly journals Creating polar antivortex in PbTiO3/SrTiO3 superlattice

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Adeel Y. Abid ◽  
Yuanwei Sun ◽  
Xu Hou ◽  
Congbing Tan ◽  
Xiangli Zhong ◽  
...  
Keyword(s):  
Phase Transitions ◽  
Phase Field ◽  
Driving Force ◽  
Topological Phase ◽  
Phase Field Simulation ◽  
Topological Structures ◽  
Field Simulation ◽  
Condensed Matters ◽  
Topological Phase Transitions ◽  
Insight Into

AbstractNontrivial topological structures offer a rich playground in condensed matters and promise alternative device configurations for post-Moore electronics. While recently a number of polar topologies have been discovered in confined ferroelectric PbTiO3 within artificially engineered PbTiO3/SrTiO3 superlattices, little attention was paid to possible topological polar structures in SrTiO3. Here we successfully create previously unrealized polar antivortices within the SrTiO3 of PbTiO3/SrTiO3 superlattices, accomplished by carefully engineering their thicknesses guided by phase-field simulation. Field- and thermal-induced Kosterlitz–Thouless-like topological phase transitions have also been demonstrated, and it was discovered that the driving force for antivortex formation is electrostatic instead of elastic. This work completes an important missing link in polar topologies, expands the reaches of topological structures, and offers insight into searching and manipulating polar textures.

Fertilization state ofAscaris suumdetermined by electrorotation

2006 ◽  
Vol 80 (1) ◽  
pp. 25-31 ◽  
Author(s):  
C. Dalton ◽  
A.D. Goater ◽  
H.V. Smith
Keyword(s):  
Dielectric Properties ◽  
Physicochemical Properties ◽  
Parasitic Nematode ◽  
Invasive Technique ◽  
Non Invasive ◽  
Egg Morphology ◽  
Parasite Biology ◽  
Response Modelling ◽  
Non Destructive ◽  
Insight Into

AbstractElectrorotation is a non-invasive technique that is capable of detecting changes in the morphology and physicochemical properties of microorganisms. The first detailed electrorotation study of the egg (ovum) of a parasitic nematode, namelyAscaris suumis described to show that electrorotation can rapidly differentiate between fertilized and non-fertilized eggs. Support for this conclusion is by optical microscopy of egg morphology, and also from modelling of the electrorotational response. Modelling was used to determine differences in the dielectric properties of the unfertilized and fertilized eggs, and also to investigate specific differences in the spectra of fertilized eggs only, potentially reflecting embryogenesis. The potential of electrorotation as an investigative tool is shown, as undamaged eggs can be subjected to further non-destructive and destructive techniques, which could provide further insight into parasite biology and epidemiology.

scholarly journals Metabolic Activation and Covalent Protein Binding of Berberrubine: Insight into the Underlying Mechanism Related to Its Hepatotoxicity

2020 ◽  
Vol Volume 14 ◽  
pp. 4423-4438
Author(s):  
Kai Wang ◽  
Jinqiu Rao ◽  
Tingting Zhang ◽  
Qing Gao ◽  
Jichao Zhang ◽  
...  
Keyword(s):  
Protein Binding ◽  
Metabolic Activation ◽  
Underlying Mechanism ◽  
Covalent Protein Binding ◽  
Insight Into

scholarly journals Mechanism of riboregulation of p62 protein oligomerisation by vault RNA1-1 in selective autophagy

2021 ◽  
Author(s):  
Magdalena Buescher ◽  
Rastislav Horos ◽  
Kevin Haubrich ◽  
Nikolay Dobrev ◽  
Florence Baudin ◽  
...  
Keyword(s):  
Chemical Structure ◽  
Membrane Vesicles ◽  
Underlying Mechanism ◽  
Selective Autophagy ◽  
Ubiquitinated Proteins ◽  
Flexible Loop ◽  
Structure Probing ◽  
Molecular Determinants ◽  
Necessary And Sufficient ◽  
Insight Into

Macroautophagy ensures the clearance of intracellular substrates ranging from single ubiquitinated proteins to large proteotoxic aggregates and defective organelles. The selective autophagy receptor p62 binds these targets and recruits them to double-membrane vesicles, which fuse with lysosomes to degrade their content. We recently uncovered that p62 function is riboregulated by the small non-coding vault RNA1-1. Here, we present detailed insight into the underlying mechanism. We show that the PB1 domain and adjacent linker region of p62 (aa 1-122) are necessary and sufficient for specific vault RNA1-1 binding, and identify lysine 7 and arginine 21 as key hinges for p62 riboregulation. Chemical structure probing of vault RNA1-1 further reveals a central flexible loop within the RNA that mediates the specific p62 interaction. Our data define molecular determinants that govern mammalian autophagy via the p62-vault RNA1-1 riboregulatory pair.

Role of metabolism in K-induced tension changes in guinea pig taenia coli

1965 ◽  
Vol 208 (6) ◽  
pp. 1203-1205 ◽  
Author(s):  
M. Pfaffman ◽  
N. Urakawa ◽  
W. C. Holland
Keyword(s):  
Guinea Pig ◽  
Active Transport ◽  
Underlying Mechanism ◽  
Taenia Coli ◽  
Na Transport ◽  
Phasic Response ◽  
Metabolic Intermediates ◽  
Substrate Removal ◽  
Insight Into

Further insight into the underlying mechanism(s) of the K-induced phasic and tonic contractions of the taenia coli of the guinea pig was obtained by examining the effects of various metabolic intermediates, inhibitors of metabolism and active transport, on these responses. Evidence is presented to support the thesis that the tonic response is dependent on the aerobic breakdown of carbohydrates and is abolished by substrate removal, a decrease of temperature, DNP, lithium, and ouabain. These same factors have little or no effect on the phasic response. From the evidence presented, it is concluded that the phasic response is a passive process, whereas the tonic contracture is an active one depending on metabolism and possibly linked to active Na transport.

scholarly journals Using COSMOtherm to predict physicochemical properties of poly- and perfluorinated alkyl substances (PFASs)

2011 ◽  
Vol 8 (4) ◽  
pp. 389 ◽  
Author(s):  
Zhanyun Wang ◽  
Matthew MacLeod ◽  
Ian T. Cousins ◽  
Martin Scheringer ◽  
Konrad Hungerbühler
Keyword(s):  
Physicochemical Properties ◽  
Chain Length ◽  
Functional Group ◽  
Water Solubility ◽  
Consumer Products ◽  
Molecular Volume ◽  
Environmental Distribution ◽  
Wide Range ◽  
Perfluorinated Alkyl Substances ◽  
Insight Into

Environmental contextPoly- and perfluorinated alkyl substances (PFASs) include a wide range of individual compounds that are used in many consumer products, but only a few physicochemical property data are available for these chemicals. Here we provide estimates of physicochemical properties (vapour pressure, water solubility, etc.) of 130 individual PFASs derived with a quantum-chemical model. Our results provide insight into the effect of molecular structure on the properties of PFASs and a basis for estimating the environmental partitioning and fate of PFASs. AbstractRecently, there has been concern about the presence of poly- and perfluorinated alkyl substances (PFASs) in the environment, biota and humans. However, lack of physicochemical data has limited the application of environmental fate models to understand the environmental distribution and ultimate fate of PFASs. We employ the COSMOtherm model to estimate physicochemical properties for 130 individual PFASs, namely perfluoroalkyl acids (including branched isomers for C4–C8 perfluorocarboxylic acids), their precursors and some important intermediates. The estimated physicochemical properties are interpreted using structure-property relationships and rationalised with insight into molecular interactions. Within a homologous series of linear PFASs with the same functional group, both air–water and octanol–water partition coefficient increase with increasing perfluorinated chain length, likely due to increasing molecular volume. For PFASs with the same perfluorinated chain length but different functional groups, the ability of the functional group to form hydrogen bonds strongly influences the chemicals’ partitioning behaviour. The partitioning behaviour of all theoretically possible branched isomers can vary considerably; however, the predominant isopropyl and monomethyl branched isomers in technical mixtures have similar properties as their linear counterparts (differences below 0.5log units). Our property estimates provide a basis for further environmental modelling, but with some caveats and limitations.

Calculation of the self - formation driving force for composite microstructure in liquid immiscible alloy system

2005 ◽  
Vol 15 (2) ◽  
pp. 169-173
Author(s):  
Liu Xingjun ◽  
Wang Cuiping ◽  
Ikuo Ohnuma ◽  
Ryosuke Kainuma ◽  
Kiyohito Ishida ◽  
...  
Keyword(s):  
Driving Force ◽  
Alloy System ◽  
The Self ◽  
Immiscible Alloy ◽  
Composite Microstructure ◽  
Self Formation ◽  
Formation Driving
Sign in / Sign up

Export Citation Format

Share Document