Density functional theory simulations were carried out to investigate energetic molecular perovskite (C 6 H 14 N 2 )(NH 2 NH 3 )(ClO 4 ) 3 which was a new type energetic material promising for future application. The electronic properties, surface energy, and hydrogen bonding of (100), (010), (011), (101), (111) surfaces were studied, and the anisotropic impact sensitivity of these surfaces were reported. By comparing the values of the band gaps for different surface structures, we found that the (100) surface has the lowest sensitivity, while the (101) surface was considered to be much more sensitive than the others. The results for the total density of states further validated the previous conclusion obtained from the band gap. Additionally, the calculated surface energy indicated that surface energy was positively correlated with impact sensitivity. Hydrogen bond content of the surface structures showed distinct variability according to the two-dimensional fingerprint plots. In particular, the hydrogen bond content of (100) surface was higher than that of other surfaces, indicating that the impact sensitivity of (100) surface is the lowest.

Methods allow the enhancement of nanofibers via self‐assembly are potentially important for new disciplines with many advantages, including multi‐anchor interaction, intrinsic mechanical properties and versatility. Herein, a microfluidic‐assisted self‐assembly process to construct hydroxyl functionalized boron nitride nanosheets (OH−BNNS)/graphene oxide (GO)/thermoplastic polyurethane (TPU) composite nanofiber film, in which stable and precisely controlled self‐assembly is fulfilled by the confined ultra‐small‐volume chip is demonstrated. Multiple fine structural analyses alongside with the density‐functional theory (DFT) calculations are implemented to confirm the synergistic effect of noncovalent interactions (hydrogen bonding interaction, π – π stacking interaction, and van der Waals attraction) plays a critical role in the robust micro‐structure and a massive 700% enhancement of mechanical strength via adding only 0.3 wt% OH−BNNS and GO. Importantly, profiled from broadband optical absorption ability, robust mechanical properties and outstanding flexibility, the self‐assembled 3D OH−BNNS/GO/TPU nanofiber film reveals an adorable evaporation rate of 4.04 kg m−2 h−1 under one sun illumination with stable energy transfer efficiency (93.2%) by accompanying hydrogen bonding interaction. This microfluidic‐assisted self‐assembly strategy will provide a constructive entry point for the rational design of nanofibers and beyond.

We used all-atom molecular dynamics simulations to study the ion transport in the 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide/poly(vinylidene fluoride) (EMITFSI/PVDF) system with 40.05 wt % EMITFSI at different temperatures. The glass-transition temperature ( T g = 204 K) of this system shows a good agreement with the experimental value (200 K). With the increase of temperature, the peaks of the pair correlation function show an increasing trend. Interestingly, the coordination numbers of ion pairs and the degree of independent ion motion are mainly affected by the binding energy between ion pairs as the temperature increases. In addition, the ion transport properties with increasing temperature can be studied by the ion-pair relaxation times, ion-pair lifetimes, and diffusion coefficients. The simulation results illustrate that the ion transport is intensified. Especially, the cations can always diffuse faster than the anions. The power law shows that mobilities of anions and cations are seen to exhibit a “superionic” behavior. With the increase of temperature, transference numbers of anions decrease first and then increase and transference numbers of cations show the opposite changes; ionic conductivity increases gradually; and viscosity decreases gradually, indicating that the diffusion resistance of ions decreases. In general, after adding PVDF into the EMITFSI system, the glass-transition temperature and viscosity increase, the ionic conductivity and degree of independent ion motion decrease, and diffusion coefficients of cations decrease faster than those of the anions.

Using the pCOHP method it was revealed the band gap, and the modulus properties are related to the type and strength of the M–O bonds in a series of molecular perovskite high-energetic compounds AM(ClO4)3 (A = C6H14N22+, C4H12N22+, C6H14N2O2+; M = Na+, K+).

Binders mixed with explosives to form polymer-bonded explosives (PBXs) can reduce the sensitivity of the base explosive by improving interfacial interactions. The interface formed between the binder and matrix explosive also affects the thermal conductivity. Low thermal conductivity may result in localized heat concentration inside the PBXs, causing the detonation of the explosive. To investigate the binder–explosive interfacial interactions and thermal conductivity, PBXs with polyurethane as the binder and 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane/2,4,6-trinitrotoluene (CL-20/TNT) co-crystal as the matrix explosive were investigated through molecular dynamics (MD) simulations and reverse non-equilibrium molecular dynamics (rNEMD) simulation. The analysis of the pair correlation function revealed that there are hydrogen bonding interactions between Estane5703 and CL-20/TNT. The length of the trigger bonds was adopted as a theoretical criterion of sensitivity, and the effect of polymer binders on the sensibility of PBXs was correlated by analyzing the interfacial trigger bonds and internal trigger bonds of PBXs for the first time. The results indicated that the decrease in sensitivity of CL-20/TNT mainly comes from the CL-20/TNT contact with Estane5703. Therefore, the sensitivity of CL-20/TNT-based PBXs can be further reduced by increasing the contact area between CL-20/TNT and Estane5703. The thermal conductivity of PBXs composed of Estane5703 and CL-20/TNT (0 0 1), (0 1 0) and (1 0 0) crystal planes, respectively, were calculated through rNEMD simulations, and the results showed that only the addition of Estane5703 to the (1 0 0) crystal plane can improve the thermal conductivity of PBX100.