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The formation of mesoporous gold sponges by explosive decomposition of 'knallgold' (also known as 'fulminating' gold) is studied. Proof-of-principle experiments are conducted and then the phenomena are further investigated using 'toy physics' molecular dynamics simulations. The simulations invoked various ratios of a volatile Lennard-Jones element G and a noble metal element N. In both experiment and simulation the morphology of the resulting sponge is found to depend on the stoichiometry of the starting material. As the mole fraction of G (χ) is increased from 0.5 to close to 1.0 in the simulations, the morphology of the sponges changes from closed to open, with a corresponding increase in the average mean curvature from 0 to +0.12 inverse Lennard-Jones length (L) units. The average Gaussian curvature of the simulated sponges is always negative, with the minimum value of 0.05 L being found for χ≈0.65. In broad agreement with experiment, sponge formation in the simulations is bounded by stoichiometry; no sponges form if χ is <0.52, for χ between 0.52 and 0.70 the sponge is characterized by vermicular cavities whereas classic bicontinuous fibrous sponges form for 0.70<χ<0.85 and, finally, discrete particles result if χ>0.85.
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http://dx.doi.org/10.1002/cphc.202400439 | DOI Listing |
J Phys Chem B
September 2025
National Key Laboratory of Solid Rocket Propulsion, Northwestern Polytechnical University, Xi'an 710072, China.
Hexaazaisowurtzitane (CL-20) is a high-energy-density compound with poor thermal stability, which hinders its application in composite energetic systems. A bi-interface structure of polydopamine-coated graphene oxide (GO@PDA) is shown to markedly improve thermal stability compared with pristine CL-20 and single-layer coatings. Reactive molecular dynamics simulations enhanced by a neural network potential (NNP) reveal that the delayed onset of decomposition arises from suppressed NO release and altered spatial density distribution, while interfacial -OH and -COOH groups consume intermediates, redirect decomposition pathways, and inhibit autocatalytic chain reactions.
View Article and Find Full Text PDFACS Omega
September 2025
Department of Chemical Engineering, Hongik University, 94 Wausan-ro, Mapo-gu, Seoul 04066, Republic of Korea.
Commercial lithium-ion batteries using organic solvent-based liquid electrolytes (LEs) face safety issues, including risks of fire and explosion. As a safer alternative, solid-state electrolytes are being extensively explored to replace these organic solvent-based LEs. Among various solid electrolyte options, polymer electrolytes offer advantages such as flexibility and ease of processing.
View Article and Find Full Text PDFOrg Lett
August 2025
School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Xiaolingwei 200, Nanjing, Jiangsu 210094, China.
The exceptional combination of high density and superior thermal stability renders ketone-based energetic compounds particularly attractive for heat-resistant explosives. While extensive research has demonstrated successful carbonyl functionalization of azoles, such as pyrazoles, triazoles, 1,2,4-oxadiazoles, and imidazoles, the potential of carbonyl-substituted 1,3,4-oxadiazole systems has surprisingly never been explored in energetic materials. In this study, the tetrazole-based energetic material 2,2'-bis(dinitromethyl)-2,2'-5,5'-bitetrazole () reacted with nitrosulfur mixed acid, successfully yielding the ketone-based energetic compound [2,2'-bi(1,3,4-oxadiazole)]-5,5'(4,4')-dione () featuring a bis(1,3,4-oxadiazole) skeleton.
View Article and Find Full Text PDFAutomated control of personalized multiple anesthetics in clinical Total Intravenous Anesthesia (TIVA) is crucial yet challenging. Current systems, including target-controlled infusion (TCI) and closedloop systems, either rely on relatively static pharmacokinetic/pharmacodynamic (PK/PD) models or focus on single anesthetic control. So they limit both personalization and collaborative control.
View Article and Find Full Text PDFPhys Chem Chem Phys
September 2025
School of Environment and Safety Engineering, North University of China, Taiyuan, 030051, China.
This work investigates the influence of molecular packing arrangements on the initial thermal decomposition mechanisms of 3,4-dinitrofurazanfuroxan (DNTF) using self-consistent charge density functional tight-binding (SCC-DFTB) molecular dynamics simulations. Ordered and disordered DNTF models were constructed and subjected to programmed heating (300-3000 K) and constant temperature heating conditions (2000 K, 2500 K and 3000 K). The ordered model exhibited diverse decomposition pathways, including nitro group dissociation (R5) and multiple N-O bond cleavages (R1-R4), while the disordered model predominantly followed the low-energy-barrier R1 pathway (central ring N-O cleavage).
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