Experimental observation and energy performance calculations of potential oxidants O4−/0 and O6−/0 clusters

In order to explore novel high-energy and green oxidants, oxygen-rich clusters O4−/0 and O6−/0 were investigated by laser-vaporization source, mass spectrometry and theoretical calculations. Most of the low-lying isomers of On−/0 clusters are polyline structures consisting of O2 and O3 units. With one exception, O6, which has a chair-form cyclic structure with D3d symmetry, just like cyclohexane. It has the largest HOMO-LUMO energy gap of the On−/0 (n = 4, 6) clusters. The energy performances of O6 cluster were also estimated, which the density is 2.03 g/cm3, the solid enthalpy of formation is 114.75 kcal/mol, and the theoretical specific impulse (Isp) of H2(L)/O6 cluster is calculated to be 507.78 s

5,7-diamine-2-nitro-1,2,4-triazolo[1,5-a]-1,3,5-triazine (ANTT): A nitrogen-rich compound suitable for gas generators

For the development of safe, non-toxic and environmentally friendly gas generators, a nitrogen-rich compound 5,7-diamine-2-nitro-1,2,4-triazolo[1,5-a]-1,3,5-triazine (ANTT) was synthesized from 3,5-diamine-1,2,4-triazole in two steps. The structure of ANTT was comprehensively characterized and well investigated by X-ray diffraction. The thermal stability, detonation properties and mechanical sensitivities of ANTT were finely studied. ANTT, enjoyed with a high content of nitrogen (57.13%), as well as a high decomposition temperature of 358.5 °C, high self-accelerating decomposition temperature of 340.3 °C, high critical temperature of thermal explosion 342.2 °C, high apparent activation energy of 512.23 kJ•mol−1 and low sensitivity toward destructive mechanical stimuli (IS > 60 J; FS > 360 N), is promising candidate as gas generator

Structural evolution of LiNn+ (n=2, 4, 6, 8, and 10) clusters: mass spectrometry and theoretical calculations

Mixed nitrogen-lithium cluster cations LiNn+ were generated by laser vaporization and analyzed by time-of-flight mass spectrometry. It is found that LiN8+ has the highest ion abundance among the LiNn+ ions in the mass spectrum. Density functional calculations were conducted to search for the stable structures of the Li-N clusters. The theoretical results show that the most stable isomers of LiNn+ clusters are in the form of Li+(N-2)(n/2), and the order of their calculated binding energies is consistent with that of Li-N-2 bond lengths. The most stable structures of LiNn+ evolve from one-dimensional linear type (C-v, n = 2; D-h, n = 4), to two-dimensional branch type (D-3h, n = 6), then to three-dimensional tetrahedral (T-d, n = 8) and square pyramid (C-4v, n = 10) types. Further natural bond orbital analyses show that electrons are transferred from the lone pair on N of every N-2 unit to the empty orbitals of lithium atom in LiN2-8+, while in LiN10+, electrons are transferred from the bonding orbital of the Li-N bonds to the antibonding orbital of the other Li-N bonds. In both cases, the N-2 units become dipoles and strongly interact with Li+. The average second-order perturbation stabilization energy for LiN8+ is the highest among the observed LiNn+ clusters. For neutral LiN2-8 clusters, the most stable isomers were also formed by a Li atom and n/2 number of N-2 units, while that of LiN10 is in the form of Li+(N-2)(3)((1)-N-4)

PDA modification and properties of α-AlH3

Abstract We present a novel surface coating to resolve the stability of α-AlH3. Inspired by the strong chemical adhesion of mussels, the polymerization of dopamine was first introduced to coat α-AlH3 through simple situ polymerization. The α-AlH3 was used as a substrate. In-depth characterizations confirmed the formation of polydopamine (PDA) on the α-AlH3 surface. The coated α-AlH3 sample was characterized by X-ray diffraction X-ray photoelectron spectrometry and Scanning Electron Microscope. The results show that a strong PDA film is formed on the surface of α-AlH3, and PDA@α-AlH3 retains its primary morphology. The crystal form of α-AlH3 does not change after coating with PDA. The XPS analysis results show that N1 s appears on the material after coating with PDA, indicating that polydopamine is formed on the surface of α-AlH3. The moisture absorption tests show that the moisture absorption rate of α-AlH3 is greatly reduced after being coated with PDA. The excellent intact ability of PDA prevents α-AlH3 from reacting with water in air. The thermal stability of α-AlH3 before and after coating was analyzed by DSC. This work demonstrates the successful applications of dopamine chemistry to α-AlH3, thereby providing a potential method for metastable materials

Tumor-selective replication herpes simplex virus-based technology significantly improves clinical detection and prognostication of viable circulating tumor cells

Detection of circulating tumor cells remains a significant challenge due to their vast physical and biological heterogeneity. We developed a cell-surface-marker-independent technology based on telomerase-specific, replication-selective oncolytic herpes-simplex-virus-1 that targets telomerase-reverse-transcriptase-positive cancer cells and expresses green-fluorescent-protein that identifies viable CTCs from a broad spectrum of malignancies. Our method recovered 75.5-87.2% of tumor cells spiked into healthy donor blood, as validated by different methods, including single cell sequencing. CTCs were detected in 59-100% of 326 blood samples from patients with 6 different solid organ carcinomas and lymphomas. Significantly, CTC-positive rates increased remarkably with tumor progression from N0M0, N+M0 to M1 in each of 5 tested cancers (lung, colon, liver, gastric and pancreatic cancer, and glioma). Among 21 non-small cell lung cancer cases in which CTC values were consecutively monitored, 81% showed treatment-related decreases, which was also found after treatments in the other solid tumors. Moreover, monitoring CTC values provided an efficient treatment response indicator in hematological malignancies. Compared to CellSearch, our method detected significantly higher positive rates in 40 NSCLC in all stages, including N0M0, N+M0 and M1, and was less affected by chemotherapy. This simple, robust and clinically-applicable technology detects viable CTCs from solid and hematopoietic malignancies in early to late stages, and significantly improves clinical detection and treatment prognostication.National Key Technology RD Program [2014BAI09B04]; National Basic Research Program of China (973 Program) [2012CB917100]; Hi-Tech Research and Development Program of China; 863 Program [2012AA02A201]; National Natural Science Foundation of China [31161130357, 81172160, 81472013]; PUMC Youth Fund; Fundamental Research Funds for the Central Universities [3332013097]SCI(E)[email protected]; [email protected]; [email protected]