Table_1_Intertemporal decision-making as a mediator between personality traits and self-management in type 2 diabetes: a cross-sectional study.xlsx

ObjectivesThe aims to investigate the mediating effect of intertemporal decision-making on the association between personality traits and self-management among individuals with in Type 2 Diabetes (T2DM).MethodPatients with T2DM in the early stages of hospitalization at two tertiary hospitals in Shenyang and Jinzhou, Liaoning Province, May 2022 to January 2023. Questionnaires, including General Demographic, Self-Management, Big Five Personality, and Intertemporal Decision-Making, were administered. Pearson correlation analysis examined relationships between personality traits, intertemporal decision-making, and self-management. Hierarchical regression analysis identified self-management predictors. Mediation analysis used the PROCESS SPSS Macro version 3.3 model 4 to investigate intertemporal decision-making as mediator between personality traits and self-management.ResultsPearson correlation analysis revealed significant associations between self-management scores, personality traits, and intertemporal decision-making. Hierarchical regression revealed that Neuroticism and Conscientiousness accounted for 20.8% of the variance in self-management, while intertemporal decision-making explained 4.5% of the variance. Finally, using the Bootstrap method, the mediation analysis showed that intertemporal decision-making partially mediated the effect of personality traits on self-management.ConclusionThis study emphasizes the importance of intertemporal decision-making in improving self-management behaviors among patients with T2DM. Interventions targeted at modifying intertemporal decision-making preferences could be effective in enhancing self-management behaviors, leading to better health outcomes.</p

Comparative Study of Experiments and Calculations on the Polymorphisms of 2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) Precipitated by Solvent/Antisolvent Method

2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) is the most powerful explosive. However, the application of this compound is limited by its high sensitivity and serious polymorphic transformations. Thus, elucidating the mechanism of crystallization and polymorphic transformation of CL-20 is crucial. This work presents a comparative study of experiments and calculations to clarify the mechanism of CL-20 precipitation using an solvent/antisolvent method. Calculations show that the β-formed CL-20 conformations are always the most energetically favored. These conformations have generally the highest content in solutions, and the intermolecular conformational transformations in solutions have low energy barriers. In addition, it is predicted that the β-CL-20 crystal possesses the lowest lattice energy among all polymorphs. The calculated results are successfully applied to explain the experimental observations, as β-CL-20 crystal is initially precipitated from most of the highly supersaturated solutions and then converted into ε-CL-20 crystal. This precipitation is kinetically controlled by the dominance of β-CL-20 molecules in a metastable phase and rapid crystallization. The final conversion into ε-CL-20 crystal is attributed to its low energy barrier for polymorphic transformation and stability, that is, the conversion is dynamically dominated. Furthermore, calculated coherent energy densities (CEDs) of various CL-20 polymorphs, including hydrates with different hydration degrees, agree well with the thermal stabilities, as the higher CED corresponds to the higher thermal stability. Therefore, the complex crystallization of CL-20 is elucidated by combining experimental observations with theoretical calculations and simulations

Comparative Study of Experiments and Calculations on the Guest Molecules’ Escaping Mechanism of CL-20-Based Host–Guest Energetic Materials

CL-20-based host–guest energetic materials have high application value in the field of energetic materials. The phase-transition inhibition and stabilization mechanisms of CL-20-based host–guest energetic materials were revealed by combining experiments with molecular dynamics (MD) simulation. Based on the crystal structures, the super-cell models of host–guest energetic materials including CL-20/H2O, CL-20/H2O2, CL-20/N2O, and CL-20/CO2 were constructed. The phase transformation behavior and stability sequence of CL-20-based host–guest energetic materials were investigated using MD integrated with in situ powder X-ray diffraction (PXRD) and differential scanning calorimetry-thermogravimetry (DSC-TG) experiments. The escaping abilities of guest molecules from (002), (020), (021), (102), and (111) crystal faces of CL-20/H2O, CL-20/H2O2, CL-20/N2O, and CL-20/CO2 were evaluated using the target-MD method. It is proposed that the guest molecules could escape from the (002) crystal face more easily than the other faces. The escaping behaviors were studied using MD simulations. Based on the analysis of mean-square displacement (MSD), diffusion coefficients, and binding energies at different temperatures, the thermal stability order of the four CL-20-based host–guest materials was CL-20/CO2 > CL-20/N2O > CL-20/H2O2 > CL-20/H2O. This is consistent with experimental observations by in situ XRD and DSC analyses on these host–guest energetic materials. Meanwhile, by studying the escape paths of guest molecules, it was concluded that the escape method of guest molecules from a CL-20 crystal cell is “jumping” diffusion. By studying the MSD of host molecule CL-20 and the radial distribution function between the host molecule and the guest molecule, the structural stabilization mechanism of host–guest energetic materials was revealed. Our findings will help to reveal the solid-phase-transition inhibition mechanism of host–guest energetic materials and promote the development of host–guest explosives as smart materials

Thermal expansion characteristics of high energy insensitive explosive α-NTO

Thermal expansion is an important structural parameter to evaluate the structural stability and performance reliability of energetic materials. In order to further understand the thermal expansion characteristics and mechanism of high-energy insensitive explosive 3-nitro-1, 2, 4-triazol-5-one (NTO), the thermal expansion characteristics of α-NTO were studied by in-situ X-ray diffraction (XRD) technique. Based on the Rietveld full-spectrum fitting structure refinement principle, the thermal expansion coefficient of α-NTO was obtained. The results show that α-NTO exhibits obvious reversible anisotropic thermal expansion under the action of thermal field. Based on infrared and Raman spectroscopy combined with theoretical calculation methods, the crystal packing structure of α-NTO at different temperatures and its correlation with thermal expansion characteristics were studied. It is believed that the functional groups that produce hydrogen bonds and hydrogen bond receptors in the crystal structure of α-NTO under thermal stimulation play a leading role. At the same time, compared with the thermal expansion characteristics of other explosive crystals, the influence of crystal packing on the thermal stability of explosive crystal structure was analyzed. The results show that the thermal expansion anisotropy of layered packing explosive crystals with strong hydrogen bonding is more obvious.</p

The Temperature-Dependent Thermal Expansion of 2,6-Diamino-3,5-dinitropyrazine-1-oxide Effected by Hydrogen Bond Network Relaxation

<div><p>The temperature-dependent thermal expansion of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) was investigated by using powder X-ray diffraction (PXRD) together with Rietveld refinement to estimate the dimension at a crystal lattice level. In the temperature range of 30–200°C, the coefficient of thermal expansion (CTE) of LLM-105 is temperature dependent, which is different from other explosives, such as hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX), 2,2′,4,4′,6,6′-hexanitrostilbene (HNS) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), with constant CTEs. The results of temperature-dependent infrared (IR) spectra indicated that the intermolecular hydrogen bond network relaxes with increasing temperature, which results in temperature-dependent thermal expansion. In this work, more accurate CTEs for LLM-105 crystals are obtained and the effects of the hydrogen bond network on the thermal expansion are further clarified. These results are beneficial to the design of materials with structural peculiarities and as-expected thermal expansion to satisfy different application requirements.</p></div

Smart Host–Guest Energetic Material Constructed by Stabilizing Energetic Fuel Hydroxylamine in Lattice Cavity of 2,4,6,8,10,12-Hexanitrohexaazaisowurtzitane Significantly Enhanced the Detonation, Safety, Propulsion, and Combustion Performances

The host–guest inclusion strategy has become a promising method for developing novel high-energy density materials (HEDMs). The selection of functional guest molecules was a strategic project, as it can not only enhance the detonation performance of host explosives but can also modify some of their suboptimal performances. Here, to improve the propulsion and combustion performances of 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (HNIW), a novel energetic-energetic host–guest inclusion explosive was obtained by incorporating energetic rocket fuel, hydroxylamine (HA), into the lattice cavities of HNIW. Based on their perfect space matching, the crystallographic density of HNIW-HA was determined to be 2.00 g/cm3 at 296 K, which has reached the gold standard regarding the density of HEDMs. HNIW-HA also showed higher thermal stability (Td = 245.9 °C) and safety (H50 = 16.8 cm) and superior detonation velocity (DV = 9674 m/s) than the ε-HNIW. Additionally, because of the excellent combustion performance of HA, HNIW-HA possessed higher propulsion performances, including combustion speed (SC = 39.5 mg/s), combustion heat (QC = 8661 J/g), and specific impulse (Isp = 276.4 s), than ε-HNIW. Thus, the host–guest inclusion strategy has potential to surpass the limitations of energy density and suboptimal performances of single explosives and become a strategy for developing multipurpose intermolecular explosives

High-Yielding and Continuous Fabrication of Nanosized CL-20-Based Energetic Cocrystals via Electrospraying Deposition

Energetic cocrystals, especially CL-20-based cocrystals, have attracted a wide range of attention due to their low sensitivity and impressive detonation performance. In this study, a series of nanosized CL-20-based energetic cocrystals were successfully fabricated by electrospray deposition. For CL-20/TNT nanococrystals, the influence of different solvents on the morphology and crystal structure of as-prepared cocrystals were investigated. The results showed that all the electrosprayed CL-20/TNT samples were partial formation of cocrystals and particles obtained from ketone had smaller size than those obtained from ethyl solvents. In contrast, electrosprayed CL-20/DNB nanococrystals had completely formed the cocrystal structure proved by DSC and PXRD. Moreover, the terahertz (THz) result confirmed the formation of intermolecular hydrogen bonds. Additionally, we have fabricated the CL-20/TNB cocrystals for the first time by using electrospray method. The PXRD and DSC results confirmed the formation of this novel energetic cocrystal. Expectedly, all the electrosprayed nanosized CL-20-based cocrystals exhibited visible reduced impact sensitivity compared with raw CL-20. The electrospray can thus offer a flexible and versatile approach for continuous and high-yielding synthesis of nanosized energetic cocrystals with preferable safety performance, and provide an efficient screening to quickly distinguish whether two energetic materials can form a cocrystal

Occupancy Model for Predicting the Crystal Morphologies Influenced by Solvents and Temperature, and Its Application to Nitroamine Explosives

A new occupancy model for predicting the crystal morphologies influenced by solvent and temperature is proposed. In the model, the attachment energy is corrected by a relative occupancy, which is the occupancy of a solute molecule relative to the total ones of a solute molecule and a solvent molecule. The occupancy is defined proportional to the averaged interaction energy between a solute or solvent molecule and a crystal surface. The validity of the model is confirmed by its successful applications to predict the crystal morphologies of a class of well-known nitroamino explosives hexahydro-1,3,5-trinitro-1,3,5- triazine, octahydro-1,3,5,7-tertranitro-1,3,5,7-tetrazocine and 2,4,6,8,10,12-hexanitrohexaaz-aisowurtzitane grown in solution. Furthermore, the applications of this model regarding concentration, molecular diffusion ability in solution, and mixed solvents are prospected

Growth of 2D Plate-Like HMX Crystals on Hydrophilic Substrate

Two-dimensional (2D) plate-like HMX crystals have been grown first on hydrophilic substrate using an evaporation/solvent–nonsolvent crystallization technique. As-grown crystals have been investigated by X-ray diffraction (XRD), Fourier transform infrared (FT-IR) spectra, scanning electron microscopy (SEM), confocal laser scanning microscope (CLSM), and atomic force microscopy (AFM). The results unambiguously indicate that the plate-like crystals with large (011) faces are β-HMX, and the fluctuations in the smooth area of (011) face are monomolecular or bimolecular HMX, which suggests the mechanism of monomolecular stacking pattern and layer-by-layer growth. Furthermore, the distinct recess consisting of hexagons parallel to each other is observed on the center of the (011) face. The special growth morphology, which is markedly different from that by the classical spiral growth, is attributed mainly to the negative concentration gradient in the constrained condition

From a Novel Energetic Coordination Polymer Precursor to Diverse Mn₂O₃ Nanostructures: Control of Pyrolysis Products Morphology Achieved by Changing the Calcination Atmosphere

A novel strategy to fabricate diverse α-Mn₂O₃ nanostructures from the nitrogen-rich energetic coordination polymer (ECP) [Mn­(BTO)­(H₂O)₂]_<i>n</i> (BTO = 1<i>H</i>,1′<i>H</i>-[5,5′-bitetrazole]-1,1′-bis­(olate)) has been developed by changing the pyrolysis atmosphere. The results show that the energetic constituent and calcination environment are vital factors to get quite different morphologies of pyrolysis products. When the calcination reaction occurs under N₂ or O₂, rod-shaped mesoporous α-Mn₂O₃ with a large specific surface of 50.2 m²·g^–1 and monodispersed α-Mn₂O₃ with a size of 10–20 nm can be obtained, respectively, which provides a new platform to prepare specific shapes and sizes of manganese oxides. Inspired by the transformation of <b>1</b> under O₂ atmosphere, we applied an in situ generated ultrafine α-Mn₂O₃ catalyst in the decomposition of ammonium perchlorate (AP) using ECP <b>1</b> as a precursor. The catalytic process of AP shows a remarkable decreased decomposition temperature (271 °C) and a narrower decomposition interval (from 253 to 275 °C). To our best knowledge, with such a low metal loading (0.65 wt %), the catalytic performance of in situ generated monodispersed ultrafine α-Mn₂O₃ is by far the best, which suggests that this ultraefficient catalyst has great potential in AP-based propellants