A QSPR Model for Prediction of the Impact Sensitivities of some Nitro Compounds

2013 ◽  
Vol 641-642 ◽  
pp. 109-112 ◽  
Author(s):  
Gao Shuo
Keyword(s):  
Cross Validation ◽  
Predictive Ability ◽  
High Energy ◽  
Quantitative Model ◽  
Nitro Compounds ◽  
Impact Sensitivity ◽  
High Energy Density ◽  
Structure Property ◽  
Qspr Model ◽  
The Impact

The impact sensitivity is a very important property for indicating the safety, reliability and stability of high-energy-density materials (HEDM). A quantitative structure-property relationship (QSPR) study was used for prediction of impact sensitivity of some nitro compounds. Employing the square of nitro group charge (QNO22) and OB100as the parameters, a good QSPR model was built for predicting H50of two sorts of nitro compounds. The predictive ability of the model was assessed by leave-one-out cross-validation method. The cross-validation results shows that the model is significant and stable, and its predicted accuracy is within 0.21 m. This quantitative model may be a useful tool for the design of HEDM.

scholarly journals Design and Selection of Pyrazolo[3,4-d][1,2,3] Triazole-based High-energy Materials

2021 ◽  
Author(s):  
Xinghui Jin ◽  
Luhao Liu ◽  
Jianhua Zhou ◽  
Bingcheng Hu
Keyword(s):  
Electronic Structures ◽  
Density Functional ◽  
High Energy ◽  
Impact Sensitivity ◽  
High Energy Density ◽  
Heats Of Formation ◽  
Detonation Properties ◽  
Detonation Pressure ◽  
The Impact ◽  
Impact Sensitivities

Abstract In this study, we design a series of bridged energetic compounds based on pyrazolo[3,4-d][1, 2, 3]triazole to screen potential energetic materials with excellent detonation properties and acceptable sensitivities. The electronic structures, heats of formation, detonation velocity, detonation pressure, and impact sensitivity of the designed compounds were calculated using density functional theory. The results showed that the designed compounds have high positive heats of formation in the range of 1035.4 (A7) to 2851.4 kJ mol−1 (D2). Moreover, the designed compounds have high crystal densities and heats of detonation, which significantly enhance detonation pressures and velocities. The detonation pressures and velocities are in the ranges of 6.23 (A1) to 9.65 km s−1 (D3) and 15.7 to 43.9 GPa (E8), respectively. The impact sensitivity data also suggest that the designed compounds have impact sensitivities in an acceptable range. Considering detonation pressures, detonation velocities, and impact sensitivities, six compounds (C3, C5, D3, D5, E3, and F3) were screened as potential materials with high energy density, excellent detonation properties, and low impact sensitivities. Finally, the electronic structures of the screened compounds were simulated to provide further understanding on the physicochemical properties of these compounds.

scholarly journals Body Mass, Physical Activity and Eating Habits Changes during the First COVID-19 Pandemic Lockdown in Poland

2021 ◽  
Vol 18 (11) ◽  
pp. 5682
Author(s):  
Hubert Dobrowolski ◽  
Dariusz Włodarek
Keyword(s):  
Physical Activity ◽  
Body Weight ◽  
Body Mass ◽  
Social Life ◽  
Eating Habits ◽  
High Energy ◽  
High Energy Density ◽  
Average Weight ◽  
Study Participants ◽  
The Impact

The outbreak of the COVID-19 pandemic caused a number of changes in social life around the world. In response to the growing number of infections, some countries have introduced restrictions that may have resulted in the change of the lifestyle. The aim of our study was to investigate the impact of the lockdown on body weight, physical activity and some eating habits of the society. The survey involving 183 people was conducted using a proprietary questionnaire. The mean age of the study participants was 33 ± 11 and mean height 169 ± 8 cm. An average increase in body weight was observed in 49.18% by 0.63 ± 3.7 kg which was the result of a decrease in physical activity and an increase in food consumption. We also observed a decrease in PAL from 1.64 ± 0.15 to 1.58 ± 0.13 and changes in the amount of food and individual groups of products consumption, including alcohol. Among the study participants who did not lose body mass, there was an average weight gain of 2.25 ± 2.5 kg. In conclusion, an increase of weight was shown in about half of the respondents in the study group which was associated with a decrease in physical activity and an increase in the consumption of total food and high energy density products.

scholarly journals Editorial from the Editor in Chief: Impact factors and open access publishing

2006 ◽  
Vol 24 (4) ◽  
pp. 467-468
Author(s):  
Dieter H.H. Hoffmann
Keyword(s):  
Impact Factor ◽  
Ultrashort Pulses ◽  
Dense Matter ◽  
High Energy ◽  
Research Field ◽  
High Energy Density ◽  
Open Access Publishing ◽  
Impact Factors ◽  
Particle Beams ◽  
The Impact

The primary goal of Laser and Particle Beams as part of the Cambridge University Press is the dissemination of knowledge in our research field. How effective we are in this respect is not easy to determine. But the impact factor published annually in June by Thomson ISI® 2005 Journal Citation Reports (JCR), gives at least an indication and a method to compare other journals in the field. In this respect, Laser and Particle Beams is a journal with a very high ranking in the field of applied physics, but it also compares very well to journals in other field of physics. The impact factor of a journal gives an account of how often an average paper in the journal is referred to, in a two year time span after publication. The current impact factor of 2.59 is based on an evaluation conducted in 2005 of Laser and Particle Beams publications of 2003 and 2004. During the evaluation period (2005), Laser and Particle Beams publications were cited about 1000 times. The topics that attracted most attention were Fast Ignition (Deutsch, 2004; Mulser & Schneider, 2004a; Hora, 2004; Mulser & Bauer, 2004b), Inertial Fusion Targets (Borisenko et al., 2003), and Ion and Electron Acceleration in laser plasma and Ultrashort Pulses (Shorokhov & Pukhov, 2004; Osman et al., 2004; Malka & Fritzler, 2004; Limpouch et al., 2004; Pegoraro et al., 2004). However, the editorial boards of Laser and Particle Beams strongly encourage authors to submit their results in High Energy Density Physics, the emerging field of Warm Dense Matter, Pulsed Power and Accelerator Physics and Technology.

Thermal Model of a Thin Film Pulsed Pyroelectric Generator

2016 ◽  
Author(s):  
Nicholas R. Jankowski ◽  
Andrew N. Smith ◽  
Brendan M. Hanrahan
Keyword(s):  
Thin Film ◽  
Power Generation ◽  
Energy Conversion ◽  
High Speed ◽  
High Energy ◽  
High Energy Density ◽  
Working Fluid ◽  
Film Material ◽  
Thermodynamic Cycles ◽  
The Impact

Recent high energy density thin film material development has led to an increased interest in pyroelectric energy conversion. Using state-of-the-art lead-zirconate-titanate piezoelectric films capable of withstanding high electric fields we previously demonstrated single cycle energy conversion densities of 4.28 J/cm3. While material improvement is ongoing, an equally challenging task involves developing the thermal and thermodynamic process though which we can harness this thermal-to-electric energy conversion capability. By coupling high speed thermal transients from pulsed heating with rapid charge and discharge cycles, there is potential for achieving high energy conversion efficiency. We briefly present thermodynamic equivalent models for pyroelectric power generation based on the traditional Brayton and Ericsson cycles, where temperature-pressure states in a working fluid are replaced by temperature-field states in a solid pyroelectric material. Net electrical work is then determined by integrating the path taken along the temperature dependent polarization curves for the material. From the thermodynamic cycles we identify the necessary cyclical thermal conditions to realize net power generation, including a figure of merit, rEC, or the electrocaloric ratio, to aid in guiding generator design. Additionally, lumped transient analytical heat transfer models of the pyroelectric system with pulsed thermal input have been developed to evaluate the impact of reservoir temperatures, cycle frequency, and heating power on cycle output. These models are used to compare the two thermodynamic cycles. This comparison shows that as with traditional thermal cycles the Ericsson cycle provides the potential for higher cycle work while the Brayton cycle can produce a higher output power at higher thermal efficiency. Additionally, limitations to implementation of a high-speed Ericsson cycle were identified, primarily tied to conflicts between the available temperature margin and the requirement for isothermal electrical charging and discharging.

Development of Structure-Property Relationships in Disordered Zirconia Thin Films for High Energy Density Mim Capacitors

2006 ◽  
Vol 969 ◽  
Author(s):  
Guneet Sethi ◽  
Michael T. Lanagan ◽  
Eugene Furman ◽  
Mark W. Horn
Keyword(s):  
Thin Films ◽  
High Energy ◽  
Dc Conductivity ◽  
High Energy Density ◽  
Dielectric Films ◽  
Structure Property ◽  
Gate Oxides ◽  
Low Frequencies ◽  
Structure Property Relationships ◽  
Mim Capacitors

AbstractAmorphous zirconium oxide thin films were prepared by reactive magnetron sputtering. The dielectric films were characterized by impedance spectroscopy with temperature. The effect of annealing on capacitor performance was studied. Annealing gold electroded thin films at 250°C greatly reduced the losses with little changes in crystallinity. Space charge relaxation started to appear at 190°C. The activation energy for the relaxation was 0.84 eV with a very low relaxation frequency at room temperature (0.23μHz). Electrode effects dominated at very low frequencies at all temperatures. AC conductivity followed the universality behavior for the AC charge transport showing that the films are highly disordered. No DC conductivity regime was observed indicating that DC conductivity is very low. DC conductivity of the films was of the order of 10−13 S/m, which is lesser than the comparable thickness high quality gate oxides.

The impact of Hall physics on magnetized high energy density plasma jets

2014 ◽  
Vol 21 (5) ◽  
pp. 056307 ◽  
Author(s):  
P.-A. Gourdain ◽  
C. E. Seyler ◽  
L. Atoyan ◽  
J. B. Greenly ◽  
D. A. Hammer ◽  
...  
Keyword(s):  
Energy Density ◽  
High Energy ◽  
Plasma Jets ◽  
High Energy Density ◽  
The Impact ◽  
Density Plasma

Computational Study of the Decomposition of Cyclotetramethylenetetranitramine under Impact, Friction, and Electric Fields

2015 ◽  
Vol 1096 ◽  
pp. 407-412
Author(s):  
Hui Hu ◽  
Miao Miao Li ◽  
Bao Shan Wang
Keyword(s):  
Electric Fields ◽  
Energetic Materials ◽  
Density Functional ◽  
Computational Study ◽  
Minimum Energy ◽  
High Energy ◽  
High Energy Density ◽  
Basis Sets ◽  
Gas Phases ◽  
The Impact

Organic CHNO-containing high energy density materials have been widely used for storing large amounts of the chemical energies which can be rapidly transformed into heat upon various external perturbations during detonation. The sensitivity of the energetic materials is subjected to considerable concern for safety and maintenance. Periodic density functional theory with the all-electron basis sets were employed in this work to unravel the impact, friction, and electric-fields induced decomposition of HMX. The minimum energy paths for the N−NO2homolysis reactions of HMX in the bulk and gas phases were obtained. The surface-enhanced effect on the decomposition of HMX were calculated for both (010) and (100) surfaces. A general theoretical scheme has been proposed to assess the intrinsic mechanic and electrostatic sensitivities of the pure energetic materials.

scholarly journals Design and Preparation of Biomass-Derived Carbon Materials for Supercapacitors: A Review

2018 ◽  
Vol 4 (4) ◽  
pp. 53 ◽  
Author(s):  
Yang Liu ◽  
Jiareng Chen ◽  
Bin Cui ◽  
Pengfei Yin ◽  
Chao Zhang
Keyword(s):  
Chemical Activation ◽  
High Energy ◽  
High Energy Density ◽  
Nanoporous Structure ◽  
Clear Understanding ◽  
Structure Property ◽  
Carbon Yield ◽  
Research Attention ◽  
Elemental Compositions ◽  
Supercapacitor Applications

The synthesis and application of biomass-derived carbon in energy storage have drawn increasing research attention due to the ease of fabrication, cost-effectiveness, and sustainability of the meso/microporous carbon produced from various biological precursors, including plants, fruits, microorganisms, and animals. Compared to the artificial nanostructured carbons, such as fullerene, carbon nanotube and graphene, the biomass-derived carbons may obtain superior capacitance, rate performance and stability in supercapacitor applications ascribing to their intrinsic nanoporous and hierarchical structures. However, challenges remain in processing techniques to obtain biomass-derived carbons with high carbon yield, high energy density, and controllable graphitic microstructures, which may require a clear understanding over the chemical and elemental compositions, and the intrinsic microstructural characteristics of the biological precursors. Herein we present comprehensive analyses over the impacts of the chemical and elemental compositions of the precursors on the carbon yield of the biomass, as well as the mechanism of chemical activation on the nanoporous structure development of the biomass-derived carbons. The structure–property relationship and functional performance of various biomass-derived carbons for supercapacitor applications are also discussed in detail and compared. Finally, useful insights are also provided for the improvements of biomass-derived carbons in supercapacitor applications.

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