Regulation of external electric field on sensitivity of ICM energetic materials.

Context: [2,2'-Bi(1,3,4-oxadiazole)]-5,5'-dinitramide (ICM-101), 2,4,6-triamino-5-nitropyrimidine-1,3-dioxide (ICM-102), and 6-nitro-7-azido-pyrazol[3,4-d][1,2,3]triazine-2-oxide (ICM-103) are excellent China-made explosives, but their performance under external electric fields (EEF) has never been explored, especially sensitivity. To study the induction effect of EEF on it, the chemical reactivity, electron localization function (ELF), spectrum, and other parameters were calculated by density functional theory. The results show that the increasing EEF can weaken the △E (△E = E-E) materials, making the stability worse and the sensitivity higher.

Structural transformation of methyl urotropine perchlorate under high pressure.

Based on the first-principles calculations of density functional theory (DFT), the crystal structure, molecular structure, electronic properties, and optical absorption properties of methyl urotropine perchlorate under hydrostatic compression in the range of 0 ~ 100 GPa were calculated. The results show that the crystal structure of methyl urotropine perchlorate undergoes two structural transformations under hydrostatic compression. The H1A-H1B bond breaks at 25 GPa, generating two new covalent bonds N3-H1A and O1-H1B.

Theoretical study on BTF-based cocrystals: effect of external electric field.

The external electric field plays an important role in the sensitivity of cocrystal energetic materials. To reveal the influence of external electric field on benzotrifuroxan/2,4,6-trinitroaniline (BTF/TNA), benzotrifuroxan/trinitroazetidine (BTF/TNAZ), benzotrifuroxan/1,3,5-trinitrobenzene (BTF/TNB), and benzotrifuroxan/trinitrotoluene (BTF/TNT) cocrystals' sensitivity, atoms in molecules (AIM), frontier molecular orbitals, nitro group charges (Q), electron density values (ρ), electrostatic surface potentials (ESPs), bond dissociation energy (E), and interaction energy (E) of the C-NO bond were calculated by density functional theory at M062X-D3/ma-def2 TZVPP and B3LYP-D3/6-311 + G (d, p) levels in this article. The results indicate that both negative and positive electric fields reduce the energy gap of the BTF-based cocrystals, and BTF/TNAZ is the most sensitive cocrystal among the four cocrystals.

Study on regulation effect of external electric field on energetic material 1-methyl-2,4,5-Trinitroimidazole.

In this work, in order to explore the regulation effect of external electric field (EEF) on various properties of 1-methyl-2,4,5-trinitroimidazole (MTNI), density functional theory (DFT) was used to investigate the molecular structure, electronic structure, frontier molecular orbital (FMO) and ultraviolet-visible (UV-Vis) spectroscopy of MTNI under EEF. The results show that: (1) EEF significantly affects the geometric and electronic structure of MTNI, which in turn affects the sensitivity of MTNI. (2) When the EEF in the positive direction increases, the energy gap of MTNI decreases significantly and the total density of states (TDOS) turns to be dominated by the nitro groups.

EGCG Alleviates Obesity-Induced Myocardial Fibrosis in Rats by Enhancing Expression of SCN5A.

Object: Obesity is an increase in body weight beyond the limitation of skeletal and physical requirement, as the result of an excessive accumulation of fat in the body. Obesity could increase the risk of myocardial fibrosis. (-)-Epigallocatechin-3-gallate (EGCG) is the most abundant substance in green tea and has been reported to have multiple pharmacological activities.

Theoretical studies of novel high energy density materials based on oxadiazoles.

In this study, 32 energetic compounds were designed using oxadiazoles (1,2,5-oxadiazole, 1,3,4-oxadiazole) as the parent by inserting different groups as well as changing the bridge between the parent. These compounds had high density and excellent detonation properties. The electrostatic potentials of the designed compounds were analyzed using density functional theory (DFT).

[Effect of intermittent versus continuous exercise on obesity and fatty liver in rats fed with high-fat diet].

Objective: To examine the effects of continuous and intermittent exercises on obesity and fatty liver in rats fed with high-fat diet.

Methods: Wistar rats were randomly assigned into routine diet (R) and high-fat diet (H) groups, and each group were subdivided into sedentary group (S), continuous exercise (CE) group, and intermittent exercise (IE) group (n=8). In the CE group, the rats were forced to swim continuously for 90 min once daily, and those in the IE group swam for 30 min for 3 times (at a 4-h interval) daily.