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Theoretical calculations and numerical simulations play a crucial role in analyzing material properties and devising effective research strategies. In this study, the photonic band gap (PBG) of polymethyl methacrylate (PMMA) and polystyrene (PS) photonic crystals was successfully predicted using theoretical calculations and numerical simulations. The agreement between the predicted results and the actual reflection peaks reached an impressive level of 99%. Utilizing SEM images, the prediction of reflection peaks in acrylamide (AM)—based photonic hydrogels was conducted using theoretical formulas and Rsoft 2019–Bandsolve software v2019.09. The relationship between the actual reflection peaks and compressive strains in AM-based photonic hydrogels featuring 251 nm PMMA PCs exhibited a remarkable similarity of over 96% with the theoretical and simulated results. In conclusion, an exploration was conducted into the relationship between reflection peaks and compressive strains for AM-based 270 nm PMMA photonic hydrogels, allowing the prediction of the actual reflection peaks under compression. The consistency observed between theoretical/simulated reflection peaks and actual reflection peaks validates the efficacy of this approach in evaluating the optical properties of photonic materials and predicting their responsive effects. This method offers a straightforward and expeditious solution for the design and fabrication of photonic materials. [ABSTRACT FROM AUTHOR]

Baloxavir marboxil is a creative antiviral drug for influenza A and B viruses with a novel mechanism of action. In this study, three series comprising a total of 21 previously unreported target compounds were designed and synthesized. The drug-likeness of these compounds was evaluated by molecular docking, PAINS-Remover and SwissADME. The inhibitory effect and affinity of the compounds on the cap-dependent endonuclease activity of the influenza virus were evaluated. Compounds I-4, II-1~II-9 and compound III-8 showed similar inhibitory activity to baloxavir (7.45 μM) on the cap-dependent endonuclease. In particular, compounds I-4 (3.29 μM) and II-2 (1.46 μM) showed strong cap-dependent endonuclease inhibitory activity. The structure–activity relationship studies showed that the inhibitive effect of the compounds on endonuclease was enhanced when the dibenzothiepin rings were substituted by diphenylmethyl containing chiral-center electron-withdrawing groups, dibenzocycloheptane, dihydrodibenzo[b,e]oxepin, and five-member heterocycles containing aryl substitution. [ABSTRACT FROM AUTHOR]

Photonic crystal has become a powerful technique for regulating electromagnetic waves due to its excellent features, such as structure designability and dynamic adjustability; in addition, it has great application value. In this paper, we visualize colors on the Ostwald color model and analyze the color differences of each group of color patches via the minimum color difference model. The manipulation law of particle size, temperature, and humidity on the color change of photonic crystal hydrogel is verified by these color analyses. [ABSTRACT FROM AUTHOR]

A photonic crystal material based on β-cyclodextrin (β-CD) with adsorption capacity is reported. The materials ((A-β-CD)-AM PC) consist of 3D poly (methyl methacrylate) (PMMA) colloidal microsphere arrays and hydrogels supplemented with β-cyclodextrin modified by acryloyl chloride. The prepared materials are then utilized for VOCs gas sensing. The 3D O-(A-β-CD)-AM PC was used to detect toluene, xylene, and acetone and the response was seen as the red-shift of the reflection peak. The 3D I-(A-β-CD)-AM PC was used to detect toluene, xylene, and acetone which occurred redshifted, while methanol, ethanol, and propanol and the peaks' red-shifting was observed. However, among these, methanol gave the largest red-shift response The sensor has broad prospects in the detection of alcohol and the detection of alcohol-loaded drug releases in the future. [ABSTRACT FROM AUTHOR]

Bletilla striata is an herb with a good medicinal value whose main active ingredient is Bletilla striata polysaccharide (BSP) in the tuber of Bletilla striata. In this study, a polysaccharide-based semi-interpenetrating network hydrogel was constructed by introducing BSP into polyacrylamide (PAM) hydrogel. The introduction of the BSP chain no only maintains the excellent mechanical properties of PAM, but also endows it with good biocompatibility. By implanting the colloidal crystal array into the above hydrogels, we obtained a novel biomass-based photonic crystal with good stimulus responsiveness that is sensitive to volatile organic compounds (VOCs), especially alcohol vapor. In addition, due to the scavenging ability of BSP to hydroxyl radicals, the photonic crystal hydrogel also has a good response to hydrogen peroxide ( H 2 O 2 ). [ABSTRACT FROM AUTHOR]

Istradefylline as a selective adenosine A2A-receptor antagonist is clinically used to treat Parkinson's disease and improve dyskinesia in its early stages. However, its crystal form, as an important factor in the efficacy of the drug, is rarely studied. Herein, three kinds of crystal forms of istradefylline prepared from ethanol (form I), methanol (form II), and acetonitrile (form III) are reported by use of a crystal engineering strategy. These three crystal forms were characterized and made into tablets for dissolution testing. Both the solubility and the dissolution rates were also determined. The dissolution rate of form I and form III is significantly higher than form II at pH 1.2 (87.1%, 58.2%, and 87.7% for form I, form II, and form III, respectively), pH 4.5 (88.1%, 58.9%, and 87.1% for form I, form II, and form III, respectively) and pH 6.8 (87.5%, 58.2%, and 86.0% for form I, form II, and form III, respectively) at 60 min. Considering the prepared solution and the proper dissolution profile, form I is anticipated to possess promising absorption for bioavailability. [ABSTRACT FROM AUTHOR]

The compound (±)-12aR-12-[(11S)-7,8-difluoro-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-7-hydroxy-3,4,12,12a-tetrahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazine-6,8-dione is the intermediate of baloxavir marboxil. In the literature, traditional heating methods and common acid catalysts are used, which result in long reaction times and a low yield. Therefore, finding an efficient and environmentally friendly synthetic route is necessary. In this study, (±)-12aR-12-[(11S)-7,8-difluoro-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-7-benzyloxy-3,4,12,12a-tetrahydro-1h-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazine-6,8-dione (compound 3) was synthesized using a sulfonate resin solid acid catalyst (HND-580) under microwave conditions. The benzyl group was removed without further purification, and an intermediate, racemic baloxavir, was obtained under microwave irradiation. The total yield of the two steps was 78%. This method greatly reduces the reaction time and improves production efficiency. [ABSTRACT FROM AUTHOR]

Flexible wearable materials have frequently been used in drug delivery, healthcare monitoring, and wearable sensors for decades. As a novel type of artificially designed functional material, photonic crystals (PCs) are sensitive to the changes in the external environment and stimuli signals. However, the rigidity of the PCs limits their application in the field of biometric and optical sensors. This study selects silk fibroin (SF) and poly-N-isopropylacrylamide (PNIPAM) as principal components to prepare the hydrogel with the physical crosslinking agent lithium silicate (LMSH) and is then integrated with PCs to obtain the SF-PNIPAM dual-crosslinked nanocomposite for temperature and strain sensing. The structural colors of the PCs change from blue to orange-red by the variation in temperature or strain. The visual temperature-sensing and adhesion properties enable the SF-PNIPAM dual-crosslinked nanocomposite to be directly attached to the skin in order to monitor the real-time dynamic of human temperature. Based on its excellent optical properties and biocompatibility, the SF-PNIPAM dual-crosslinked nanocomposite can be applied to the field of visual biosensing, wearable display devices, and wound dressing materials. [ABSTRACT FROM AUTHOR]

In this study, mono-sized anion-exchange microspheres with polyglycidylmethacrylate were engineered and processed to introduce magnetic granules by penetration–deposition approaches. The obtained magnetic microspheres showed a uniform particle diameter of 1.235 μm in average and a good spherical shape with a saturation magnetic intensity of 12.48 emu/g by VSM and 12% magnetite content by TGA. The magnetic microspheres showed no cytotoxicity when the concentration was below 10 μg/mg. The magnetic microspheres possess respective adsorption capacity for three proteins including Bovine albumin, Hemoglobin from bovine blood, and Cytochrome C. These magnetic microspheres are also potential biomaterials as targeting medicine carriers or protein separation carriers at low concentration. [ABSTRACT FROM AUTHOR]

Molecular perovskites are promising practicable energetic materials with easy access and outstanding performances. Herein, we reported the first comparative thermal research on energetic molecular perovskite structures of (C6H14N2)[NH4(ClO4)3], (C6H14N2)[Na(ClO4)3], and (C6H14ON2)[NH4(ClO4)3] through both calculation and experimental methods with different heating rates such as 2, 5, 10, and 20 °C/min. The peak temperature of thermal decompositions of (C6H14ON2)[NH4(ClO4)3] and (C6H14N2) [Na(ClO4)3] were 384 and 354 °C at the heating rate of 10 °C/min, which are lower than that of (C6H14N2)[NH4(ClO4)3] (401 °C). The choice of organic component with larger molecular volume, as well as the replacement of ammonium cation by alkali cation weakened the cubic cage skeletons; meanwhile, corresponding kinetic parameters were calculated with thermokinetics software. The synergistic catalysis thermal decomposition mechanisms of the molecular perovskites were also investigated based on condensed-phase thermolysis/Fourier-transform infrared spectroscopy method and DSC-TG-FTIR-MS quadruple technology at different temperatures. [ABSTRACT FROM AUTHOR]

Dinitropyrazole is an important structure for the design and synthesis of energetic materials. In this work, we reported the first comparative thermal studies of two representative dinitropyrazole-based energetic materials, 4-amino-3,5-dinitropyrazole (LLM-116) and its novel trimer derivative (LLM-226). Both the experimental and theoretical results proved the active aromatic N-H moiety would cause incredible variations in the physicochemical characteristics of the obtained energetic materials. Thermal behaviors and kinetic studies of the two related dinitropyrazole-based energetic structures showed that impressive thermal stabilization could be achieved after the trimerization, but also would result in a less concentrated heat-release process. Detailed analysis of condensed-phase systems and the gaseous products during the thermal decomposition processes, and simulation studies based on ReaxFF force field, indicated that the ring opening of LLM-116 was triggered by hydrogen transfer of the active aromatic N-H moiety. In contrast, the initial decomposition of LLM-226 was caused by the rupture of carbon-nitrogen bonds at the diazo moiety. [ABSTRACT FROM AUTHOR]

As a kind of transportation in a smart city, urban public bicycles have been adopted by major cities and bear the heavy responsibility of the "last mile" of urban public transportation. At present, the main problem of the urban public bicycle system is that it is difficult for users to rent a bike during peak h, and real-time monitoring cannot be solved adequately. Therefore, predicting the demand for bicycles in a certain period and performing redistribution in advance is of great significance for solving the lag of bicycle system scheduling with the help of IoT. Based on the HOSVD-LSTM prediction model, a prediction model of urban public bicycles based on the hybrid model is proposed by transforming the source data (multiple time series) into a high-order tensor time series. Furthermore, it uses the tensor decomposition technology (HOSVD decomposition) to extract new features (kernel tenor) from higher-order tensors. At the same time, these kernel tenors are directly used to train tensor LSTM models to obtain new kernel tenors. The inverse tensor decomposition and high-dimensional, multidimensional, and tensor dimensionality reduction were introduced. The new kernel tenor obtains the predicted value of the source sequence. Then the bicycle rental amount is predicted. [ABSTRACT FROM AUTHOR]