Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

A Novel High-Density Phase and Amorphization of Nitrogen-Rich 1H-Tetrazole (CH₂N₄) under High Pressure.

ABSTRACT: The high-pressure behaviors of nitrogen-rich 1H-tetrazole (CH₂N₄) have been investigated by in situ synchrotron X-ray diffraction (XRD) and Raman scattering up to 75 GPa. A first crystalline-to-crystalline phase transition is observed and identified above ~3 GPa with a large volume collapse (∼18% at 4.4 GPa) from phase I to phase II. The new phase II forms a dimer-like structure, belonging to P1 space group. Then, a crystalline-to-amorphous phase transition takes place over a large pressure range of 13.8 to 50 GPa, which is accompanied by an interphase region approaching paracrystalline state. When decompression from 75 GPa to ambient conditions, the final product keeps an irreversible amorphous state. Our ultraviolet (UV) absorption spectrum suggests the final product exhibits an increase in molecular conjugation.

SUBMITTER: Li W

PROVIDER: S-EPMC5316957 | biostudies-literature | 2017 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

A Novel High-Density Phase and Amorphization of Nitrogen-Rich 1H-Tetrazole (CH2N4) under High Pressure.

Li Wenbo W Huang Xiaoli X Bao Kuo K Zhao Zhonglong Z Huang Yanping Y Wang Lu L Wu Gang G Zhou Bo B Duan Defang D Li Fangfei F Zhou Qiang Q Liu Bingbing B Cui Tian T

Scientific reports 20170220

The high-pressure behaviors of nitrogen-rich 1H-tetrazole (CH2N4) have been investigated by in situ synchrotron X-ray diffraction (XRD) and Raman scattering up to 75 GPa. A first crystalline-to-crystalline phase transition is observed and identified above ~3 GPa with a large volume collapse (∼18% at 4.4 GPa) from phase I to phase II. The new phase II forms a dimer-like structure, belonging to P1 space group. Then, a crystalline-to-amorphous phase transition takes place over ...[more]

PMID: 28218236

Similar Datasets

Pressure-driven electronic phase transition in the high-pressure phase of nitrogen-rich 1H-tetrazoles.

Project description:High-energy-density materials (HEDMs) require new design rules collected from experimental and theoretical results and a proposed mechanism. One of the targeted systems is the nitrogen-rich compounds as precursors for possible polymeric nitrogen or its counterpart in a reasonable pressure range. 1H-tetrazole (CH2N4) with hydrogen bonds was studied under pressure by both diffraction and spectroscopy techniques. The observed crystal structure phase transition and hydrogen bond-assisted electronic structure anomaly were confirmed by first-principles calculation. The rearrangement of the hydrogen bonds under pressure elucidates the bonding interactions of the nitrogen-rich system in local 3D chemical environments, allowing the discovery and design of a feasible materials system to make new-generation high-energy materials.

| S-EPMC9034126 | biostudies-literature

Hyperthermophilic methanogenic archaea act as high-pressure CH4 cell factories.

Project description:Bioprocesses converting carbon dioxide with molecular hydrogen to methane (CH4) are currently being developed to enable a transition to a renewable energy production system. In this study, we present a comprehensive physiological and biotechnological examination of 80 methanogenic archaea (methanogens) quantifying growth and CH4 production kinetics at hyperbaric pressures up to 50 bar with regard to media, macro-, and micro-nutrient supply, specific genomic features, and cell envelope architecture. Our analysis aimed to systematically prioritize high-pressure and high-performance methanogens. We found that the hyperthermophilic methanococci Methanotorris igneus and Methanocaldococcoccus jannaschii are high-pressure CH4 cell factories. Furthermore, our analysis revealed that high-performance methanogens are covered with an S-layer, and that they harbour the amino acid motif Tyrα444 Glyα445 Tyrα446 in the alpha subunit of the methyl-coenzyme M reductase. Thus, high-pressure biological CH4 production in pure culture could provide a purposeful route for the transition to a carbon-neutral bioenergy sector.

| S-EPMC7935968 | biostudies-literature

Temperature-induced amorphization in CaCO3 at high pressure and implications for recycled CaCO3 in subduction zones.

Project description:Calcium carbonate (CaCO3) significantly affects the properties of upper mantle and plays a key role in deep carbon recycling. However, its phase relations above 3 GPa and 1000 K are controversial. Here we report a reversible temperature-induced aragonite-amorphization transition in CaCO3 at 3.9-7.5 GPa and temperature above 1000 K. Amorphous CaCO3 shares a similar structure as liquid CaCO3 but with much larger C-O and Ca-Ca bond lengths, indicating a lower density and a mechanism of lattice collapse for the temperature-induced amorphous phase. The less dense amorphous phase compared with the liquid provides an explanation for the observed CaCO3 melting curve overturn at about 6 GPa. Amorphous CaCO3 is stable at subduction zone conditions and could aid the recycling of carbon to the surface.

| S-EPMC6488655 | biostudies-literature

Li-ion battery material under high pressure: amorphization and enhanced conductivity of Li4Ti5O12.

Project description:Lithium titanium oxide (Li4Ti5O12, LTO), a 'zero-strain' anode material for lithium-ion batteries, exhibits excellent cycling performance. However, its poor conductivity highly limits its applications. Here, the structural stability and conductivity of LTO were studied using in situ high-pressure measurements and first-principles calculations. LTO underwent a pressure-induced amorphization (PIA) at 26.9 GPa. The impedance spectroscopy revealed that the conductivity of LTO improved significantly after amorphization and that the conductivity of decompressed amorphous LTO increased by an order of magnitude compared with its starting phase. Furthermore, our calculations demonstrated that the different compressibility of the LiO6 and TiO6 octahedra in the structure was crucial for the PIA. The amorphous phase promotes Li+ diffusion and enhances its ionic conductivity by providing defects for ion migration. Our results not only provide an insight into the pressure depended structural properties of a spinel-like material, but also facilitate exploration of the interplay between PIA and conductivity.

| S-EPMC8291545 | biostudies-literature

Amino-1H-tetrazole-regulated high-density nitrogen-doped hollow carbon nanospheres for long-life Zn-air batteries.

Project description:High-density nitrogen-doped porous carbon catalysts have been regarded as promising alternatives to precious metals in proton-exchange membrane fuel cells (PEMFC) and metal-air batteries based on the oxygen reduction reaction (ORR). We herein synthesized high-density pyridinic and graphitic N-doped hollow carbon nanospheres (G&P N-HCS) using a high-yield amino-1H-tetrazole (ATTZ) via a self-sacrificial-template method. The synthesized G&P N-HCS shows a high N content (15.2 at%), in which pyridinic (Pr) and graphitic (Gr) N are highly reactive for the ORR catalysis. We found that the half-wave potential and limiting current density of G&P N-HCS are comparable to the state-of-the-art Pt/C, whereas its cyclic durability is much superior to that of Pt/C. Experimental results indicate that an optimal ratio (1 : 1) between Gr N and Pr N in G&P N-HCS exhibits the highest ORR performances, rather than Gr N-dominated N-HCS or Pr N-dominated N-HCS. Notably, N-HCS containing only Gr N and Pr N has poor catalytic performance for ORR in alkaline electrolytes. Density functional theory (DFT) simulations untangle the catalytic nature of Pr and Gr N and decipher the relations between the N type(s) and total N content required for the ORR catalysis. This study provides a new way to design efficient N-doped porous carbon-enriched active sites, and solves the cathode catalyst in the commercialization of PEMFC and metal-air batteries.

| S-EPMC8693271 | biostudies-literature

Nitrogen-Rich Energetic Metal-Organic Framework: Synthesis, Structure, Properties, and Thermal Behaviors of Pb(II) Complex Based on N,N-Bis(1H-tetrazole-5-yl)-Amine.

Project description:The focus of energetic materials is on searching for a high-energy, high-density, insensitive material. Previous investigations have shown that 3D energetic metal-organic frameworks (E-MOFs) have great potential and advantages in this field. A nitrogen-rich E-MOF, Pb(bta)·2H₂O [N% = 31.98%, H₂bta = N,N-Bis(1H-tetrazole-5-yl)-amine], was prepared through a one-step hydrothermal reaction in this study. Its crystal structure was determined through single-crystal X-ray diffraction, Fourier transform infrared spectroscopy, and elemental analysis. The complex has high heat denotation (16.142 kJ·cm-3), high density (3.250 g·cm-3), and good thermostability (Tdec = 614.9 K, 5 K·min-1). The detonation pressure and velocity obtained through theoretical calculations were 43.47 GPa and 8.963 km·s-1, respectively. The sensitivity test showed that the complex is an impact-insensitive material (IS > 40 J). The thermal decomposition process and kinetic parameters of the complex were also investigated through thermogravimetry and differential scanning calorimetry. Non-isothermal kinetic parameters were calculated through the methods of Kissinger and Ozawa-Doyle. Results highlighted the nitrogen-rich MOF as a potential energetic material.

| S-EPMC5512347 | biostudies-literature

Composite amine mixed matrix membranes for high-pressure CO2-CH4 separation: synthesis, characterization and performance evaluation.

Project description:The key challenge in the synthesis of composite mixed matrix membrane (MMMs) is the incompatible membrane fabrication using porous support in the dry-wet phase inversion technique. The key objective of this research is to synthesize thin composite ternary (amine) mixed matrix membranes on microporous support by incorporating 10 wt% of carbon molecular sieve (CMS) and 5-15 wt% of diethanolamine (DEA) in polyethersulfone (PES) dope solution for the separation of carbon dioxide (CO2) from methane (CH4) at high-pressure applications. The developed membranes were evaluated for their morphological structure, thermal and mechanical stabilities, functional groups, as well as for CO2-CH4 separation performance at high pressure (10-30 bar). The results showed that the developed membranes have asymmetric structure, and they are mechanically strong at 30 bar. This new class of PES/CMS/DEA composite MMMs exhibited improved gas permeance compared to pure PES composite polymeric membrane. CO2-CH4 perm-selectivity enhanced from 8.15 to 16.04 at 15 wt% of DEA at 30 bar pressure. The performance of amine composite MMMs is theoretically predicted using a modified Maxwell model. The predictions were in good agreement with experimental data after applying the optimized values with AARE % = ∼less than 2% and R 2 = 0.99.

| S-EPMC7540797 | biostudies-literature

Pressure-induced phase transition of 1,5-diamino-1H-tetrazole (DAT) under high pressure.

Project description:Nitrogen-rich energetic materials have attracted certain interest as promising high energy density materials (HEDMs) in recent years. Pure N2 and nitrogen-based molecular crystals are ideal HEDMs that would polymerize under high pressure, as reported in previous literature. We selected a 1,5-diamino-1H-tetrazole (DAT) crystal, which has two kinds of molecular structures and hydrogen bonds, to study under high pressure by spectroscopy and diffraction due to its high nitrogen percentage and low sensitivities. Pressure-induced structure transitions occur at pressures of 2.3-6.6 GPa, ∼8.5 GPa, and ∼17.7 GPa. The phase transition at 2.3-6.6 GPa is related to the rotation of NH2, and the latter two transitions are caused by both the rotation of NH2 and the distortion of the heterocycle. Significantly, the reconstitution of the hydrogen bond may induce the rotation/distortion of the NH2/heterocycle in the second phase transition. There is no evidence showing a transformation between the two molecular structures in the whole pressure range studied. Our investigation uncovers the phase transition mechanism of DAT under pressure, which will help to find targeted HEDMs.

| S-EPMC9056306 | biostudies-literature

Development and Verification of the New Simplified Mechanism for CH4/O2/CO2 Laminar Premixed Flame under High Pressure.

Project description:To study the laminar premixed flame characteristics of methane under an O2/CO2 atmosphere in high pressure, a new simplified chemical mechanism (44 steps and 19 species) was extracted from the GRI-Mech 3.0 mechanism. The sensitivity coefficient analysis method is used to retain the elementary reactions that have great influence on the target parameters and remove other secondary elementary reactions. Meanwhile, the closeness of the simplified mechanism initially obtained was verified. The results of the laminar burning velocities, the distribution of the main species, and the ignition delay time were compared between the two mechanisms for the premixed flame and the ignition process. Overall, the simplified mechanisms performed fairly well over a wide range of pressure, equivalence ratio, and fuel mixture composition.

| S-EPMC8319947 | biostudies-literature

High density and limiting nitrogen response in rice

Project description:Physiological changes underlying high density stress were examined in Oryza sativa plants over the course of a life cycle by assessing differences in gene expression. Moreover, the nitrogen limitation was examined in parallel with high density stress to gain a better understanding of physiological responses specific to high density stress.

2014-08-24 | GSE57094 | GEO