High-Performance Self-Powered Photoelectrochemical Ultraviolet Photodetectors Based on an In2O3 Nanocube Film.

Ultraviolet photodetectors (UV PDs) have attracted significant attention due to their wide range of applications, such as underwater communication, biological analysis, and early fire warning systems. Indium oxide (In2O3) is a candidate for developing high-performance photoelectrochemical (PEC)-type UV PDs owing to its high UV absorption and good stability. However, the self-powered photoresponse of the previously reported In2O3-based PEC UV PDs is unsatisfactory. In this work, high-performance self-powered PEC UV PDs were constructed by using an In2O3 nanocube film (NCF) as a photoanode. In2O3 NCF photoanodes were synthesized on FTO by using hydrothermal methods with a calcining process. The influence of the electrolyte concentration, bias potential, and irradiation light on the photoresponse properties was systematically studied. In2O3 NCF PEC UV PDs exhibit outstanding self-powered photoresponses to 365 nm UV light with a high responsivity of 44.43 mA/W and fast response speed (20/30 ms) under zero bias potential, these results are superior to those of previously reported In2O3-based PEC UV PDs. The improved self-powered photoresponse is attributed to the higher photogenerated carrier separation efficiency and faster charge transport of the in-situ grown In2O3 NCF. In addition, these PDs exhibit excellent multicycle stability, maintaining the photocurrent at 98.69% of the initial value after 700 optical switching cycles. Therefore, our results prove the great promise of In2O3 in self-powered PEC UV PDs.

A catalytic process enables efficient and programmable access to precisely altered indole alkaloid scaffolds.

A compound's overall contour impacts its ability to elicit biological response, rendering access to distinctly shaped molecules desirable. A natural product's framework can be modified, but only if it is abundant and contains suitably modifiable functional groups. Here we introduce a programmable strategy for concise synthesis of precisely altered scaffolds of scarce bridged polycyclic alkaloids. Central to our approach is a scalable catalytic multi-component process that delivers diastereo- and enantiomerically enriched tertiary homoallylic alcohols bearing differentiable alkenyl moieties. We used one product to launch progressively divergent syntheses of a naturally occurring alkaloid and its precisely expanded, contracted and/or distorted framework analogues (average number of steps/scaffold of seven). In vitro testing showed that a skeleton expanded by one methylene in two regions is cytotoxic against four types of cancer cell line. Mechanistic and computational studies offer an account for several unanticipated selectivity trends.

A pilot study on the expression of circadian clock genes in the alveolar bone of mice with periodontitis.

This study aimed to investigate the expression of circadian clock genes in mouse alveolar bone, and the possible reasons for these changes. Fifty C57 mice were orally inoculated with P. gingivalis, establishing a model of periodontitis using healthy mice as controls. The alveolar bone of both groups was taken for micro-computed tomography scanning to measure the amount of attachment loss, and the relative expression of mRNA in each clock gene and periodontitis related inflammatory factor was detected by real-time fluorescence quantitative polymerase chain reaction (qRT-PCR). After the establishment of the mouse model, the height of alveolar bone in the periodontitis group was significantly lower than that in the normal group (p < 0.05). The relative transcriptional level of Bmal1, Per2, and Cry1 mRNA was in the circadian rhythm in the normal group (p ≤ 0.05), while in the periodontitis group, its circadian rhythm disappeared and the transcriptional level characteristics were changed. Interleukin (IL)-6, tumor necrosis factor-alpha (TNF-α), and interferon (IFN-γ) mRNA transcriptional level were elevated in the periodontitis group compared to the normal group. In conclusion, the mRNA transcriptional level of Bmal1, Per2, and Cry1 in alveolar bone of normal mice has circadian rhythm, but the rhythm disappears under the condition of periodontitis, and the cause of its occurrence may be related to inflammatory cytokines.

Self-assembled soft alloy with Frank-Kasper phases beyond metals.

Soft building blocks, such as micelles, cells or soap bubbles, tend to adopt near-spherical geometry when densely packed together. As a result, their packing structures do not extend beyond those discovered in metallic glasses, quasicrystals and crystals. Here we report the emergence of two Frank-Kasper phases from the self-assembly of five-fold symmetric molecular pentagons. The µ phase, an important intermediate in superalloys, is indexed in soft matter, whereas the ϕ phase exhibits a structure distinct from known Frank-Kasper phases in metallic systems. We find a broad size and shape distribution of self-assembled mesoatoms formed by molecular pentagons while approaching equilibrium that contribute to the unique packing structures. This work provides insight into the manipulation of soft building blocks that deviate from the typical spherical geometry and opens avenues for the fabrication of 'soft alloy' structures that were previously unattainable in metal alloys.

Patterns of salt transport and factors affecting typical shrub in desert-oases transition areas.

Soil salinization and water deficits are considered the primary factors limiting economic development and environmental improvement in arid areas. However, there remains limited knowledge of the adaptability of typical shrubs to salinization of desert areas in arid zones. This study was conducted in a desert oasis transition zone (Tarim River, China), aiming to investigate: i) the spatial-temporal changes in soil salinity; ii) the interactions between the pedoenvironment vs typical shrub (Calligonum mongolicum). The van Genuchten soil salinity retention ensemble model (TVGSSREM-3D) was developed to simulate variations in soil water-salt transport in the desert-oasis zone and to accurately explain the main factors influencing Calligonum mongolicum desert-oases transition areas. The results showed that monthly average salinity ranged from 2.0 to 8.0 g kg-1, with a peak in August (9.17 g kg-1). The presence of human activities (Salt Drainage Canal) and the distribution of Calligonum mongolicum resulted in a clear spatial salinity zonation. Moreover, analysis of environmental indicators using the TVGSSREM-3D model revealed strong correlations between the distribution of salinity in Calligonum mongolicum desert-oases transition areas and groundwater depth (GD), minimum relative humidity (MRH), and water vapor pressure (WVP). These findings provide a scientific basis for stabilizing, restoring, and reconstructing the ecosystem of the oasis-desert transition zone.

A Thiol-Michael Approach Towards Versatile Functionalized Cyclic Titanium-Oxo Clusters.

In expanding our research activities of superlattice engineering, designing new giant molecules is the necessary first step. One attempt is to use inorganic transition metal clusters as building blocks. Efficient functionalization of chemically precise transition metal clusters, however, remains a great challenge to material scientists. Herein, we report an efficient thiol-Michael addition approach for the modifications of cyclic titanium-oxo cluster (CTOC). Several advantages, including high efficiency, mild reaction condition, capability of complete addition, high atom economy, as well as high functional group tolerance were demonstrated. This approach can afford high yields of fully functionalized CTOCs, which provides a powerful platform for achieving versatile functionalization of precise transition metal clusters and further applications.

Investigation of the Fracture and Fragmentation of Implosively Driven Thin-Walled Cylindrical Shell: From Thermodynamic Analysis to CDEM Simulation.

The scattering of fragments is a notable characteristic of the explosive detonation of a shelled charge. This study examines the fracture and fragmentation of the shell and the process by which natural fragments form under the strains of implosion. The analysis takes into account both the explosive's energy output and the casing's dynamic response. For this purpose, utilizing a thermochemical code as an alternative to the conventionally employed cylinder test, the Jones-Wilkins-Lee equation of state (JWL EOS) was calibrated within a range of relative specific volume up to 13. The detonation of the shelled charge was subsequently analyzed using the continuum-discontinuum element method (CDEM). Following this, the formation mechanisms and scattering characteristics of natural fragments were scrutinized. The analysis found that the shell predominantly experiences shear failure with uniform evolution, displaying a "hysteresis effect" and two mutation stages in the evolution of tensile failure. Within the JWL EOS's calibrated range, the representation of fragment displacement and velocity improved by 47.97% and 5.30%, respectively. This study provides valuable guidance for designing the power field of warheads and assessing their destructive power.

Taking Olefin Metathesis to the Limit: Stereocontrolled Synthesis of Trisubstituted Alkenes.

ConspectusIn this Account, we share the story of the development of catalytic olefin metathesis processes that efficiently deliver a wide range of acyclic and macrocyclic E- or Z-trisubstituted alkenes. The tale starts with us unveiling, in collaboration with Richard Schrock and his team, the blueprint in 2009 for the design of kinetically controlled Z-selective olefin metathesis reactions. This paved the way for the development of Mo-, W-, and Ru-based catalysts and strategies for synthesizing countless linear and macrocyclic Z-olefins. Six years later, in 2015, we found that abundant Z-alkene feedstocks, such as oleic acid, can be directly transformed to high-value and more difficult-to-access alkenes through a cross-metathesis reaction promoted by a Ru-catechothiolate complex that we had developed; the approach, later coined stereoretentive olefin metathesis, was extended to the synthesis of E-alkenes.It was all about disubstituted alkenes until when in 2017 we addressed the challenge of accessing stereodefined Z- and E-trisubstituted alkenes, key to medicine and materials research. These transformations can be most effectively catalyzed by Mo monoaryloxides pyrrolide (MAP) and chloride (MAC) complexes. A central aspect of the advance is the merging of olefin metathesis, which delivered trisubstituted alkenyl fluorides, chlorides, and bromides with cross-coupling. These catalytic and stereoretentive transformations can be used in various combinations, thereby enabling access to assorted Z- or E-trisubstituted alkene. Ensuing work led to the emergence of other transformations involving substrates that can be purchased with high stereoisomeric purity, notably E- and Z-trihalo alkenes. Trisubstituted olefins, Z or E, bearing a chemoselectively and stereoretentively alterable F,Cl-terminus or B(pin),Cl-terminus may, thus, be easily and reliably synthesized. Methods for stereoretentive preparation of other alkenyl bromide regioisomers and α,ß-unsaturated carboxylic and thiol esters, nitriles, and acid fluorides followed, along with stereoretentive ring-closing metathesis reactions that afford macrocyclic trisubstituted olefins. Z- and E-Macrocyclic trisubstituted olefins, including those that contain little or no entropic support for cyclization (minimally functionalized) and/or are disfavored under substrate-controlled conditions, can now be synthesized. The utility of this latest chapter in the history of olefin metathesis has been highlighted by applications to the synthesis of several biologically active compounds, as well as their analogues, such as those marked by one or more site-specifically incorporated fluorine atoms or more active but higher energy and otherwise unobtainable conformers.The investigations discussed here, which represent every stereoretentive method that has been reported thus far for preparing a trisubstituted olefin, underscore the inimitable power of Mo-based catalysts. This Account also showcases a variety of mechanistic attributes─some for the first time, and each instrumental in solving a problem. Extensive knowledge of mechanistic nuances will be needed if we are to address successfully the next challenging problem, namely, the development of catalysts and strategies that may be used to synthesize a wide range of tetrasubstituted alkenes, especially those that are readily modifiable, with high stereoisomeric purity.

Pressure and temperature effects on the Raman spectra of LLM-105.

Currently, only one crystal structure of LLM-105 (2,6-diamino-3,5-dinitropyrazine-1-oxide) (P21/n) has been discovered, and there are still debates on its phase transition point and phase diagram. Based on previous work, we performed crystal structure, Raman spectra, and vibrational properties calculations on LLM-105 crystal. Our results indicate that the crystal structure of LLM-105 remains stable until compressed to 49 GPa, beyond which it may undergo two phase transitions at pressure intervals of 49.0-49.1 GPa and 51.4-51.5 GPa, respectively. Analysis of Raman shift results suggests that these two phase transitions may be reversible, with an intermediate phase possibly acting as a transition phase. Additionally, based on the quasi-harmonic approximation, we fitted the experimental data of LLM-105 lattice expansion state, obtaining the volume at zero pressure and using it for Raman spectra calculations. The results demonstrated the accuracy of this quasi-harmonic approximation method in describing the redshift of Raman peaks during the heating process and the excitation ratio of Raman peaks in different wavenumber ranges.

Low-disturbance automatic bias point control for optical IQ modulator using digital chaotic waveform as dither signals.

A low-disturbance automatic bias point control (ABC) method for optical in-phase and quadrature modulators (IQM) is proposed using digital chaotic waveform as dither signals. Two distinct chaotic signals, each with unique initial values, are introduced to the direct current (DC) port of IQM in conjunction with a DC voltage. Due to the robust autocorrelation performance and exceptionally low cross-correlation of chaotic signals, the proposed scheme is capable of mitigating the impact of low-frequency interference, signal-signal beat interference, and high-power RF-induced noise on transmitted signals. In addition, due to the broadwidth of chaotic signals, their power is distributed across a broad frequency range, resulting in a significant reduction in power spectral density (PSD). Compared to the conventional single-tone dither-based ABC method, the proposed scheme exhibits a reduction in peak power of the output chaotic signal by over 24.1 dB, thereby minimizing disturbance to the transmitted signal while maintaining superior accuracy and stability for ABC. The performance of ABC methods, based on single-tone and chaotic signal dithering, are experimentally evaluated in both 40Gbaud 16QAM and 20Gbaud 64QAM transmission systems. The results indicate that the utilization of chaotic dither signals leads to a reduction in measured bit error rate (BER) for 40Gbaud 16QAM and 20Gbaud 64QAM signals, with respective decreases from 2.48% to 1.26% and from 5.31% to 3.35% when the received optical power is -27dBm.

Nonlinear optical limiting effect of porous graphene dispersions at 1064 nm.

This work presents a new, to the best of our knowledge, porous graphene dispersion in ethanol that can achieve a good nonlinear optical limiting (NOL) effect at the wavelength of 1064 nm. Using the Z-scan system, the nonlinear absorption coefficient of the porous graphene dispersion with a concentration of 0.01 mg/mL was measured as 9.69×10-9 c m/W. The NOL of the porous graphene dispersions in ethanol under three different concentrations (0.01, 0.02, and 0.03 mg/mL) were measured. Among them, the 1-cm-thick porous graphene dispersion with a concentration of 0.01 mg/mL has the best optical limiting effect, in which the linear transmittance is 76.7%, and the lowest transmittance is 24.9%. By using the pump-probe technique, we detected the formation and annihilation times of the scatter when the suspension interacts with the pump light. The analysis shows that the NOL mechanisms of the novel porous graphene dispersion are mainly nonlinear scattering and nonlinear absorption.

Protective effects of pumpkin polysaccharide hydrolysates on oxidative stress injury and its potential mechanism - Antioxidant mechanism of pumpkin polysaccharide hydrolysates.

Pumpkin polysaccharides (PPe) exhibit multiple bioactive properties, including the ability to reduce blood sugar and lipids. Our prior investigation discovered that hydrolysates (PPe-s) derived from PPe demonstrated stronger antioxidant capabilities than PPe. The objective of the current study was to explore the potential mechanism of PPe-s, utilizing Caenorhabditis elegans and MIN6 cells as models. The results of this investigation revealed that PPe-s exhibited strong scavenging ability towards ABTS+ and OH·in vitro. Additionally, PPe-s extended the lifespan of C. elegans under hydrogen peroxide stress (p < 0.05) by upregulating the mRNA expression of daf-16, sod-1, sod-3, and skn-1 (all >1.43-fold, p < 0.05). Furthermore, PPe-s enhanced the proliferation activity of MIN6 cells, induced by alloxan, increased insulin secretion and cAMP levels, and excreted intracellular excessive Ca2+ in a concentration-dependent manner. Our study demonstrated that PPe-s upregulated the expression levels of antioxidative-related genes and augmented the antioxidant defense system.

Effect of marker-free transgenic Chlamydomonas on the control of Aedes mosquito population and on plankton.

BACKGROUND: More than half of the world's population suffers from epidemic diseases that are spread by mosquitoes. The primary strategy used to stop the spread of mosquito-borne diseases is vector control. Interference RNA (RNAi) is a powerful tool for controlling insect populations and may be less susceptible to insect resistance than other strategies. However, public concerns have been raised because of the transfer of antibiotic resistance marker genes to environmental microorganisms after integration into the recipient genome, thus allowing the pathogen to acquire resistance. Therefore, in the present study, we modified the 3-hydroxykynurenine transaminase (3hkt) and hormone receptor 3 (hr3) RNAi vectors to remove antibiotic resistance marker genes and retain the expression cassette of the inverse repeat sequence of the 3hkt/hr3 target gene. This recombinant microalgal marker-free RNAi insecticide was subsequently added to the suburban water in a simulated-field trial to test its ability to control mosquito population. METHODS: The expression cassette of the 3hkt/hr3 inverted repeat sequence and a DNA fragment of the argininosuccinate lyase gene without the ampicillin resistance gene were obtained using restriction enzyme digestion and recovery. After the cotransformation of Chlamydomonas, the recombinant algae was then employed to feed Aedes albopictus larvae. Ten and 300 larvae were used in small- and large-scale laboratory Ae.albopictus feeding trials, respectively. Simulated field trials were conducted using Meishe River water that was complemented with recombinant Chlamydomonas. Moreover, the impact of recombinant microalgae on phytoplankton and zooplankton in the released water was explored via high-throughput sequencing. RESULTS: The marker-free RNAi-recombinant Chlamydomonas effectively silenced the 3hkt/hr3 target gene, resulting in the inhibition of Ae. albopictus development and also in the high rate of Ae. albopictus larvae mortality in the laboratory and simulated field trials. In addition, the results confirmed that the effect of recombinant Chlamydomonas on plankton in the released water was similar to that of the nontransgenic Chlamydomonas, which could reduce the abundance and species of plankton. CONCLUSIONS: The marker-free RNAi-recombinant Chlamydomonas are highly lethal to the Ae. albopictus mosquito, and their effect on plankton in released water is similar to that of the nontransgenic algal strains, which reduces the abundance and species of plankton. Thus, marker-free recombinant Chlamydomonas can be used for mosquito biorational control and mosquito-borne disease prevention.

Control of Aedes mosquito populations using recombinant microalgae expressing short hairpin RNAs and their effect on plankton.

New biocontrol strategies are urgently needed to combat vector-borne infectious diseases. This study presents a low-cost method to produce a potential mosquito insecticide that utilizes the microalgae released into suburban water sources to control mosquito populations. Chlorella microalgae are ubiquitous in local waters, which were chosen as the host for genetic transfection. This species facilitated the recombinant algae to adapt to the prevailing environmental conditions with rapid growth and high relative abundance. The procedure involved microalgae RNAi-based insecticides developed using short hairpin RNAs targeting the Aedes aegypti chitin synthase A (chsa) gene in Chlorella. These insecticides effectively silenced the chsa gene, inhibiting Aedes metamorphosis in the laboratory and simulated-field trials. This study explored the impact of recombinant microalgae on the phytoplankton and zooplankton in suburban waters. High-throughput sequencing revealed that rapid reproduction of recombinant Chlorella indirectly caused the disappearance of some phytoplankton and reduced the protozoan species. This study demonstrated that a recombinant microalgae-based insecticide could effectively reduce the population of Aedes mosquitoes in the laboratory and simulated field trials. However, the impact of this technology on the environment and ecology requires further investigation.

Cumulative ecosystem response to Hydraulic Engineering Infrastructure Projects in an arid basin.

Hydraulic Engineering Infrastructure Projects (HEIPs) typically show profound effects on hydrological systems and ecosystems. However, data restrictions have limited the exploration of the influences of compound HEIPs on ecosystems to a few studies. This study proposes a watershed-wide ecosystem assessment framework to investigate the impact of HEIPs in the Tarim River Headwaters-Hotan River Basin on the ecosystem of the arid zone. The framework includes a deep learning-meta cellular automata algorithm (DLMCAA) based on the spatiotemporal characteristics of HEIPs and hydro-meteorological and human activities. Moreover, the spatiotemporal relationships between compound HEIPs and ecosystem variances were quantified. The framework including DLMCAA showed a good performance in simulating landcover in 2020, with a Kappa coefficient of 0.89. Therefore, the DLMCAA could be used to simulate and predict ecosystem changes under the HEIPs, which suggested that the framework is effective and practical. An analysis of the spatiotemporal distribution of each ecosystem from 1980 to 2020 showed that the low shrub ecosystems changed most significantly (26.38 %) between 1980 and 2020. Also, the use of spatially driven hydrological project data from different ABC scenarios showed that ecosystems driven by HEIPs were more stable compared to those without HEIPs under future climate change. In particular, the DLMCAA indicated that compound HEIPs had a more positive impact on ecosystem oases in arid lands compared with that of single HEIPs. The results of this study can serve as a scientific reference for assessing the impact of HEIPs, as well as for understanding ecosystem changes and facilitating sustainable water resource management in the arid regions.

Diastereo- and enantioselective synthesis of compounds with a trifluoromethyl- and fluoro-substituted carbon centre.

Molecules that contain one or more fluorine atoms are crucial to drug discovery. There are protocols available for the selective synthesis of different organofluorine compounds, including those with a fluoro-substituted or a trifluoromethyl-substituted stereogenic carbon centre. However, approaches for synthesizing compounds with a trifluoromethyl- and fluoro-substituent stereogenic carbon centre are far less common. This potentially impactful set of molecules thus remains severely underdeveloped. Here we introduce a catalytic regio-, diastereo- and enantioselective strategy for the preparation of homoallylic alcohols bearing a stereogenic carbon centre bound to a trifluoromethyl group and a fluorine atom. The process, which involves a polyfluoroallyl boronate and is catalysed by an in situ-formed organozinc complex, can be used for diastereodivergent preparation of tetrafluoro-monosaccharides, including ribose core analogues of the antiviral drug sofosbuvir (Sovaldi). Unexpected reactivity/selectivity profiles, probably originating from the trifluoromethyl- and fluoro-substituted carbon site, are discovered, foreshadowing other unique chemistries that remain unknown.

Dental follicle cells show potential for treating Parkinson's disease through dopaminergic-neuronogenic differentiation.

Among all the adult stem cells, odontogenic stem cells inherit the characterization of neurogenic potential of their precursor ones-the cranial crest cells. Dental follicle cells (DFCs), one of the special kind of odontogenic stem cells, are raising interest in applying to regenerative medicine for they possess multi-differentiation potential, relatively free access and ethic-friendly characteristic. Parkinson's disease (PD), as one of the common neurodegenerative disorders, affects about 0.3% of the general population. Stem cell therapies are thought to be effective to treat it. Aiming at tackling ethical-concernings, confined sources and practically applicational limits, we made use of dopaminergic neurongenic differentiation potential of the DFCs and dedicated every effort to applying them as promising cell source for treating PD. Dental follicle cells were cultured from human dental follicle tissues collected from 12 to 18-year-old teenagers' completely impacted third molars. Our data demonstrated that hDFCs were expressing mesenchymal stem cell-associated surface markers, and possessed the ability of osteogenic, adipogenic and neurogenic differentiation in vitro. Additionally, hDFCs formed neuron-like cells in vitro and in vivo, as well as expressing dopaminergic-neuronogenic marker-TH. Moreover, hDFCs survived in the transplanted areas of the Parkinson's disease model of mouse over six weeks post-surgery, and the number of TH-positive DFCs in the DFCs-Grafted group surpassed its counterpart of the MPTP group with statistically significant difference. This study indicated that hDFCs might be a promising source of dopaminergic neurons for functional transplantation, and encouraged further detailed studies on the potential of hDFCs for treating PD.

Doping effects on the antibonding states and carriers of two-dimensional PC6.

The absence of a bandgap in pristine graphene severely restricts its application, and there is high demand for other novel two-dimensional (2D) materials. PC6 has recently emerged as a promising 2D material with a direct band gap and ultrahigh carrier mobility. In light of the remarkable properties of an intrinsic PC6 monolayer, it would be intriguing to find out whether a doped PC6 monolayer displays properties superior to the pure system. In this study, we have performed density functional theory calculations to understand the doping effects of both P-site and C-site substitution in PC6 and, for the first time, we discovered doping-related impurity-level anomalies in this system. We successfully explained why no donor or acceptor defect states exist in the band structures of XP-PC6 (X = C, Ge, Sn, O, S, Se, or Te). In group-IV-substituted systems, these dopant states hybridize with host states near the Fermi level rather than act as acceptors, which is deemed to be a potential way to tune the mobility of PC6. In the case of group-VI substitution, the underlying mechanism relating to doping anomalies arises from excess electrons occupying antibonding states.

The effect of pressure on the structural, electronic and vibrational properties of solid carbon dioxide phases.

The structural, electronic and vibrational properties of solid carbon dioxide phases (I, II, III, and IV) under high pressure are studied using first-principles calculations. The calculated structural parameters are in good agreement with the experimental values. The third-order Birch-Murnaghan equation of state is fitted, and the corresponding parameters are obtained. We obtained the phase boundary points of each phase and plotted the phase diagram of solid carbon dioxide. The influence of pressure on the band structure and density of states is studied. The vibrational properties of the four phases of carbon dioxide were studied in detail, and the infrared and Raman spectra of the four phases were obtained. It can be seen from the calculated spectrum that the number and frequency of vibration peaks are in good agreement with the experimental values. And, we also analyze the influence of pressure on the frequency of vibration mode.

The comparative study of structural, electronic, and optical properties of hydrogen peroxide and its dihydrate under pressures: first-principle calculations.

Hydrogen peroxide (H2O2) is used as a fuel and propellant in fuel cells and rockets due to its prominent oxidizing and combustion properties. In addition, hydrogen peroxide, as the energetic material with the simplest molecular structure, exhibits general detonation performance under external stimulation. Based on the first-principle method, we calculated the two crystal structure, electronic properties related to sensitivity closely, optical properties of pure hydrogen peroxide, and 48wt.% hydrogen peroxide (H6O4) under pressure. We found that the band gaps of H2O2 and H6O4 become larger under pressure and the former is larger than the latter; neither has the tendency of metallization phase change. The added peak II of TDOS from H6O4 compared with H2O2 come from molecular H2O in crystal structure. The pressure-induced peak (peak 2 and peak II of TDOS from H2O2 and H6O4) splitting is caused by changes (stronger) in the intermolecular hydrogen bond environment in the crystal under pressure. The specific macroscopic optical properties have the characteristics of overall blue-shift under pressure, which is due to the blueshift of the conduction band and the increase of the band gap. We hope to provide some reference and guidance for deeper future research.