Reactive Force Field Molecular Dynamics Investigation of NH3 Generation Mechanism during Protein Pyrolysis Process.

The mechanism of ammonia formation during the pyrolysis of proteins in biomass is currently unclear. To further investigate this issue, this study employed the AMS 2023.104 software to select proteins (actual proteins) as the model compounds and the amino acids contained within them (assembled amino acids) as the comparative models. ReaxFF molecular dynamics simulations were conducted to explore the nitrogen transformation and NH3 generation mechanisms in three-phase products (char, tar, and gas) during protein pyrolysis. The research results revealed several key findings. Regardless of whether the model compounds are actual proteins or assembled amino acids, NH3 is the primary nitrogen-containing product during pyrolysis. However, as the temperature rises to higher levels, such as 2000 K and 2500 K, the amount of NH3 decreases significantly in the later stages of pyrolysis, indicating that it is being converted into other nitrogen-bearing species, such as HCN and N2. Simultaneously, we also observed significant differences between the pyrolysis processes of actual proteins and assembled amino acids. Notably, at 2000 K, the amount of NH3 generated from the pyrolysis of assembled amino acids was twice that of actual proteins. This discrepancy mainly stems from the inherent structural differences between proteins and amino acids. In proteins, nitrogen is predominantly present in a network-like structure (NH-N), which shields it from direct external exposure, thus requiring more energy for nitrogen to participate in pyrolysis reactions, making it more difficult for NH3 to form. Conversely, assembled amino acids can release NH3 through a simpler deamination process, leading to a significant increase in NH3 production during their pyrolysis.

Computational modeling of Chlamydomonas reinhardtii cellular radiation properties with synergistic consideration of complex structures and compositions.

The radiation characteristics of microalgae are of great significance for the design of photobioreactors and ocean optical remote sensing. Yet the complex structure of microalgae makes it difficult to theoretically predict its radiation characteristics based on traditional Mie theory. In this work, taking Chlamydomonas reinhardtii as an example, a multi-component cell model with a complex structure is proposed, which considers the organelles and shape of microalgae, and the volume change during the production of Chlamydomonas reinhardtii lipids. The theoretical calculation is carried out using the discrete dipole approximation method, and an improved transmission method is used for experimental measurement. The experimental data are compared and analyzed with the multi-component complex structure model, the homogeneous sphere model and the coated sphere model. The results show that the calculation accuracy of the multi-component complex structure model is higher, the error of the scattering cross-section is reduced by more than 8.6% compared with the homogeneous sphere model and coated sphere model, and the absorption cross-section and the scattering phase function are in good agreement with the experimental results. With the increase of lipids, the absorption cross-section and the scattering phase function vary slightly. However, the scattering cross-section has an observed change with increasing wavelength. In addition, the theoretical calculation error can be reduced when the influence of the culture medium is taken into account.

An Optimized Method for Evaluating the Preparation of High-Quality Fuel from Various Types of Biomass through Torrefaction.

The pretreatment for torrefaction impacts the performance of biomass fuels and operational costs. Given their diversity, it is crucial to determine the optimal torrefaction conditions for different types of biomass. In this study, three typical solid biofuels, corn stover (CS), agaric fungus bran (AFB), and spent coffee grounds (SCGs), were prepared using fluidized bed torrefaction. The thermal stability of different fuels was extensively discussed and a novel comprehensive fuel index, "displacement level", was analyzed. The functional groups, pore structures, and microstructural differences between the three raw materials and the optimally torrefied biochar were thoroughly characterized. Finally, the biomass fuel consumption for household heating and water supply was calculated. The results showed that the optimal torrefaction temperatures for CS, AFB, and SCGs were 240, 280, and 280 °C, respectively, with comprehensive quality rankings of the optimal torrefied biochar of AFB (260) > SCG (252) > CS (248). Additionally, the economic costs of the optimally torrefied biochar were reduced by 7.03-19.32%. The results indicated that the displacement level is an index universally applicable to the preparation of solid fuels through biomass torrefaction. AFB is the most suitable solid fuel to be upgraded through torrefaction and has the potential to replace coal.

Theoretical and experimental study on the radiative properties of Parachlorella kessleri: considering the effect of internal microstructure.

A microalgal cell model with multiple organelles considering both the irregular overall shape and internal microstructure was proposed. The radiative properties of Parachlorella kessleri during the normal phase, starch-rich phase, and lipid-rich phase were calculated by the discrete dipole approximation method in the visible wavelengths. The accuracy of the model is verified with experimental measurements. The results showed that the theoretical calculation of the established microalgal cell model is more accurate than those of the equal volume spheres, such as the homogeneous sphere and the coated sphere, with the errors of the scattering cross-section reduced by more than 10.7%. The calculated scattering phase function of the multi-component model is basically in good agreement with the experimental results. Compared to the normal growth phase, the lipid enrichment during the lipid-rich phase leads to a sharp increase in the scattering cross-section by three to four times, while the absorption cross-section remains stable. Remarkably, in the starch-rich phase, the abundant production of starch results in a reduction of two to three times in the absorption cross-section compared to the normal growth phase, while the scattering cross-section varies little. The results can provide basic data and theoretical support for the design and optimization of photobioreactors.

Diagnostic Value of Dual-Energy CT Virtual Noncalcium for the Assessment of Bone Marrow Edema of Wrist in Patients with Rheumatoid Arthritis.

RATIONALE AND OBJECTIVES: To evaluate the value of dual-energy CT (DECT) virtual noncalcium (VNCa) images in the diagnosis of wrist bone marrow edema (BME) in patients with rheumatoid arthritis (RA). MATERIALS AND METHODS: 43 patients with wrist involvement in active RA prospectively underwent DECT and MRI. Functional DECT images reconstruction yielded VNCa images. MRI served as the reference standard for diagnosing BME. BME diagnosis differences between VNCa images and MRI were compared. Differences in CT values between BME and normal bone marrow were assessed. The optimal CT value for detecting BME in VNCa images was determined through ROC curve analysis. The correlation between VNCa images scores and RA disease activity was evaluated. RESULTS: There was a high agreement between VNCa images and MRI in diagnosing BME (Kappa=0.831). VNCa images showed a significant difference in CT values between BME and normal bone marrow (P < 0.001). A cut-off value of - 54.8 HU yielded a sensitivity, specificity, and accuracy of 90.72%, 94.30%, and 93.33%, respectively, for detecting BME on VNCa images. The area under the ROC curve was 0.937 for distinguishing BME from normal bone marrow. Conventional CT images showed no statistically significant difference (P = 0.174) in CT values between BME and normal bone marrow. The VNCa images BME scores were positively correlated with RA disease activity (r = 0.399). CONCLUSION: The DECT VNCa technique demonstrates its potential for diagnosing wrist BME in patients with RA and provides a valuable tool for assessing disease activity in RA. IMPORTANT FINDINGS: The DECT VNCa technique has the ability to distinguish between BME and normal bone marrow. The VNCa images BME scores were positively correlated with the disease activity in RA.

Design of target specific peptide inhibitors using generative deep learning and molecular dynamics simulations.

We introduce a computational approach for the design of target-specific peptides. Our method integrates a Gated Recurrent Unit-based Variational Autoencoder with Rosetta FlexPepDock for peptide sequence generation and binding affinity assessment. Subsequently, molecular dynamics simulations are employed to narrow down the selection of peptides for experimental assays. We apply this computational strategy to design peptide inhibitors that specifically target ß-catenin and NF-κB essential modulator. Among the twelve ß-catenin inhibitors, six exhibit improved binding affinity compared to the parent peptide. Notably, the best C-terminal peptide binds ß-catenin with an IC50 of 0.010 ± 0.06 µM, which is 15-fold better than the parent peptide. For NF-κB essential modulator, two of the four tested peptides display substantially enhanced binding compared to the parent peptide. Collectively, this study underscores the successful integration of deep learning and structure-based modeling and simulation for target specific peptide design.

A smart cysteine-activated and heavy-atom-free nano-photosensitizer for photodynamic therapy to treat cancers.

A smart and heavy-atom-free photoinactive nano-photosensitizer capable of being activated by cysteine at the tumor site to generate highly photoactive nano-photosensitizers that show strong NIR absorption and fluorescence with a good singlet oxygen quantum yield (16.8%) for photodynamic therapy is reported.

UAV-WPT System Based on Novel Magnetic Structure and Model Predictive Control.

In this paper, a UAV-WPT based on a new orthogonal coupling structure is first designed. An offset weight method is proposed to optimize the design of the system resonance parameters to improve the power transmission efficiency in the offset state. The coupling mechanism's coupling ability and anti-offset performance are experimented with using Ansys software simulation. The system adopts LCC-S topology and proposes a secondary side constant current control strategy based on the model prediction control to ensure constant current output in the case of coupling coefficient deviation. Finally, an experimental platform is designed for experiments. The results show that the system can quickly realize 3A constant current output under the change of load and coupling coefficient, and at the same time, improve the working efficiency of the system.

RSI-YOLO: Object Detection Method for Remote Sensing Images Based on Improved YOLO.

With the continuous development of deep learning technology, object detection has received extensive attention across various computer fields as a fundamental task of computational vision. Effective detection of objects in remote sensing images is a key challenge, owing to their small size and low resolution. In this study, a remote sensing image detection (RSI-YOLO) approach based on the YOLOv5 target detection algorithm is proposed, which has been proven to be one of the most representative and effective algorithms for this task. The channel attention and spatial attention mechanisms are used to strengthen the features fused by the neural network. The multi-scale feature fusion structure of the original network based on a PANet structure is improved to a weighted bidirectional feature pyramid structure to achieve more efficient and richer feature fusion. In addition, a small object detection layer is added, and the loss function is modified to optimise the network model. The experimental results from four remote sensing image datasets, such as DOTA and NWPU-VHR 10, indicate that RSI-YOLO outperforms the original YOLO in terms of detection performance. The proposed RSI-YOLO algorithm demonstrated superior detection performance compared to other classical object detection algorithms, thus validating the effectiveness of the improvements introduced into the YOLOv5 algorithm.

Prediction of radiative properties of spherical microalgae considering internal heterogeneity and optical constants of various components.

Most of the current predictions of the radiative properties of microalgae use the homogeneous sphere approximation based on the Mie scattering theory, and the refractive indices of the model were regarded as fixed values. Using the recently measured optical constants of various microalgae components, we propose a spherical heterogeneous model for spherical microalgae. The optical constants of the heterogeneous model were characterized by the measured optical constants of microalgae components for the first time. The radiative properties of the heterogeneous sphere were calculated using the T-matrix method and were well verified by measurements. It shows that the internal microstructure has a more significant effect on scattering cross-section and scattering phase function than absorption cross-section. Compared with the traditional homogeneous models selected with fixed values as refractive index, the calculation accuracy of scattering cross-section of the heterogeneous model improved by 15%-150%. The scattering phase function of the heterogeneous sphere approximation agreed better with measurements than the homogeneous models due to the more detailed description of the internal microstructure. It can be concluded that considering the internal microstructure of microalgae and characterizing the microstructure of the model by the optical constants of the microalgae components helps to reduce the error caused by the simplification of the actual cell.

Optimization of Briquette Fuels by Co-Torrefaction of Residual Biomass and Plastic Waste Using Response Surface Methodology.

Combining biomass, a clean and renewable energy source, with waste plastic, which serves as a good auxiliary fuel, can produce high-quality clean fuel. The performance of biomass-derived fuel can be improved by torrefaction. This study optimized the co-torrefaction of fungus bran and polypropylene (PP) waste plastic to obtain clean solid biofuel with high calorific value and low ash content (AC) using response surface methodology. Two sets of mixed biochars were investigated using a multiobjective optimization method: mass yield-higher heating value-ash content (MY-HHV-AC) and energy yield-ash content (EY-AC). PP increased the heat value, decreased AC, and acted as a binder. The optimal operating conditions regarding reaction temperature, reaction time, and PP blending ratio were 230.68 °C, 30 min, and 20%, respectively, for the MY-HHV-AC set and 220 °C, 30 min, 20%, respectively, for the EY-AC set. The MY-HHV-AC set had properties close to those of peat and lignite. Furthermore, compared with that of the pure biochar, the AC of the two sets decreased by 15.71% and 14.88%, respectively, indicating that the prepared mixed biochars served as ideal biofuels. Finally, a circular economy framework for biobriquette fuel was proposed and prospects for preparing pellets provided.

Fuel Characteristics and Removal of AAEMs in Hydrochars Derived from Sewage Sludge and Corn Straw.

Co-hydrothermal carbonization (Co-HTC) of sewage sludge (SS) and corn straw (CS) for fuel preparation is a waste treatment method that reduces the pre-treatment cost of solid waste and biomass fuel. Based on the response surface methodology (RSM), a test was designed to prepare SS and CS hydrochars using a hydrothermal high-pressure reactor. The test examined the higher heating value (HHV) and the concentrations of alkali metals and alkaline earth metals (AAEMs) and Cl. The HHV of SS-hydrochar decreased with an increase in reaction temperature, but that of CS-hydrochar increased. The yield of CS-hydrochar was at 26.74−61.26%, substantially lower than that of SS-hydrochar. Co-hydrochar has the advantages of HHV and an acceptable yield. The HHV of co-hydrochar was 9215.51−12,083.2 kJ/kg, representing an increase of 12.6−47.6% over single component hydrochar, while the yield of co-hydrochar was 41.46−72.81%. In addition, the stabilities of AAEM and Cl in the co-hydrochar were Mg > Ca > K > Na > Cl. SS and CS had a synergistic effect on dechlorination efficiency (DE), which had a negative effect on the removal efficiency (RE) of Ca and Na. The optimal hydrocharization conditions were a temperature of approximately 246.14 °C, a residence time of approximately 90 min, and a mixing ratio of SS−CS of approximately 57.18%. The results offer a way to utilize SS and CS by Co-HTC and convert them into low-chlorine and low-alkali fuel, thus pushing the improvement of this promising waste-to-energy technology.

Tracking Autophagy Process with a TBET and AIE-Based Ratiometric Two-Photon Viscosity Probe.

Autophagy is a cellular self-degrading process that plays a key role in cellular health and functioning. Since autophagy disorder is related to many diseases, it is highly important to detect autophagy. This study aimed to establish a dual-sensing mechanism-based ratiometric viscosity-sensitive lysosome-targeted two-photon fluorescent probe Vis-sun to track the autophagy process (the increase in lysosome viscosity during autophagy) by combining through bond energy transfer (TBET) and aggregation-induced emission (AIE). The introduction of TBET not only overcame the interference of background signals but also achieved the baseline separation of two emission peaks, thus reducing the crosstalk between emissions, as well as the noninvasive bio-sensing of biological targets and long-term real-time tracer imaging by introducing AIE. In vitro experiments showed that the fluorescence intensity at 485 nm decreased gradually on increasing the volume ratio of water to tetrahydrofuran (Vwater/VTHF), while the fluorescence intensity at 605 nm increased significantly. Also, the fluorescence signal was maximized when the water content reached 100%. At the same time, the probe exhibited a significant dependence on the ambient viscosity. Therefore, the dynamic monitoring of lysosome viscosity during autophagy and the in situ imaging of autophagy fluctuations during stroke-induced neuroinflammation were successfully achieved by implementing Vis-sun lysosome anchoring with morpholine.

Optical properties of biochemical compositions of microalgae within the spectral range from 300 to 1700 nm.

The optical properties of biochemical compositions of microalgae are vital for the improvement of biosensor design, photobioreactor design, biofuel, and biophotonics techniques. A combination method using both the double optical pathlength transmission method (DOPTM) and the ellipsometry method (EM) is called DOPTM-EM, and it is used to acquire the optical constants of protein, lipid, and carbohydrate of Haematococcus pluvialis, Nannochloropsis sp., and Spirulina in both a solid state and a solution state within the visible and near-infrared spectral range. For different types of microalgae, the refractive indices of protein and carbohydrate in the solid state are similar to each other, but show an observed difference from lipid in the solid state. The refractive indices of protein and carbohydrate in the solution state presents a visible distinction in the researched spectral range. The absorption indices of protein, lipid, and carbohydrate in the solid state for these three types of microalgae are close to each other in the spectral range of 300-500 nm. However, an observed difference is shown in the spectral range of 500-1700 nm. For ease of application, the refractive index of biochemical composition of microalgae was fitted based on the Sellmeier equation. We believe this work can provide a reference to obtain the optical properties of biomaterial with high accuracy.

Comparative transcriptome analysis of the hyperaccumulator plant Phytolacca americana in response to cadmium stress.

To study the molecular mechanism of the hyperaccumulator plant Phytolacca americana against cadmium (Cd) stress, the leaves of P. americana treated with 400 µM Cd for 0, 2, 12, and 24 h were harvested for comparative transcriptome analysis. In total, 110.07 Gb of clean data were obtained, and 63,957 unigenes were acquired after being assembled. Due to the lack of P. americana genome information, only 24,517 unigenes were annotated by public databases. After Cd treatment, 5054 differentially expressed genes (DEGs) were identified. KEGG pathway enrichment analysis of DEGs showed that genes involved in the flavonoid biosynthesis and antenna proteins of photosynthesis were significantly down-regulated, while genes related to the lignin biosynthesis pathway were remarkably up-regulated, indicating that P. americana could synthesize more lignin to cope with Cd stress. Moreover, genes related to heavy metal accumulation, sulfur metabolism and glutathione metabolism were also significantly up-regulated. The gene expression pattern of several key genes related to distinct metabolic pathways was verified by qRT-PCR. The results indicated that the immobilization of lignin in cell wall, chelation, vacuolar compartmentalization, as well as the increase of thiol compounds content may be the important mechanisms of Cd detoxification in hyperaccumulator plant P. americana. Accession numbers: the raw data of P. americana transcriptome presented in this study are openly available in NCBI SRA database, under the BioProject of PRJNA649785. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s13205-021-02865-x.

Complex refractive indices measurements of polymers in visible and near-infrared bands.

The complex refractive indices of polymers have important applications in the analysis of their components and the study of radiation endothermic mechanisms. Since these materials have high transmittance in the visible to near-infrared ranges, it is difficult to accurately measure their complex refractive indices. At present, the data for complex refractive indices of polymers are seriously lacking, which greatly limits the applications of these materials in the field of thermal radiation. In this work, spectroscopic ellipsometry (SE) combined with the ray tracing method (RTM) is used to measure the complex refractive indices of five polymers, polydimethylsiloxane, poly(methyl methacrylate) (PMMA), polycarbonate, polystyrene, and polyethylene terephthalate, in the spectral range of 0.4-2 µm. The double optical pathlength transmission method (DOPTM) is used to measure the complex refractive indices of three polymers, PMMA, polyvinyl chloride, and polyetherimide, in the 0.4-2 µm range. The complex refractive index of PMMA measured by the DOPTM almost coincides with the data measured by SE combined with the RTM. The results show that the trends of the complex refractive indices spectra for the seven polymers in the 0.4-2 µm range are similar. This work makes up for the lack of complex refractive indices in the 0.4-2 µm range for these seven materials and points out the direction for accurate measurements of the complex refractive indices of polymers with weak absorption.

Integrating strategies of chemistry, biochemistry and metabolomics for characterization of the medication principle of "treating cold/heat syndrome with hot/cold herbs".

ETHNOPHARMACOLOGICAL RELEVANCE: "Treating cold syndrome with hot herbs & treating heat syndrome with cold herbs" is a fundamental medication principle of Chinese medicine. Scientists have been working hard to explore the scientific essence of this medication principle. However, researchers only focused on the herbs or syndrome individually, the intrinsic relationship between the cold/hot herbs and cold/heat syndrome received little attention. Consequently, the medication principle still lacked a scientific explanation. AIM OF THE STUDY: The aim of present study was to explore the scientific essence involved in the medication principle. MATERIALS AND METHODS: First, extracts of cold and hot herb1-7 were analyzed using UPLC-Q-TOF/MS to research the chemical composition. Second, expression of enzymes relating glucose aerobic oxidation and respiratory chain were detected to assess the metabolic state of rats in cold herb, hot herb, cold syndrome and heat syndrome groups. Lastly, metabolomic approach was utilized to screen out biomarkers and related pathways shared between the cold and hot herb groups, the cold and heat syndrome groups, as well as the herb and syndrome groups. RESULTS: The integrated results of chemistry, biochemistry and metabolomics study indicated that the cold (hot) herbs could remedy heat (cold) syndrome through inhibiting (promoting) arginine and proline metabolism and tryptophan metabolism, and the associated excessive (sluggish) material metabolism, ATP storage and generation in heat (cold) syndrome. The fundamental reason behind the differential efficacies of cold and hot herbs was the chemical composition and different contents of shared components. CONCLUSIONS: The medication principle was scientifically elucidated from perspective of material and energy metabolism. Moreover, this integrated novel strategy provides a feasible approach for future research of Chinese medicinal herb.

A New Method for Determining the Optical Constants of Highly Transparent Solids.

Highly transparent substrates are of interest for a variety of applications, but it is difficult to measure their optical constants precisely, especially the absorption index in the transparent spectral region. In this paper, a combination technique (DOPTM-EM) using both the double optical pathlength transmission method (DOPTM) and the ellipsometry method (EM) is presented to obtain the optical constants of highly transparent substrates, which overcomes the deficiencies of both the two methods. The EM cannot give accurate result of optical constants when the absorption index is very weak. The DOPTM is suitable to retrieve the weak absorption index; however, two sets of solutions exist for the retrieved refractive index and absorption index, and only one is the true value that needs to be identified. In the DOPTM-EM, the optical constants are measured first by using the EM and set as the initial value in the gradient-based inverse method used in the DOPTM, which ensures only the true optical constants are retrieved. The new method simultaneously obtains the refractive index and the absorption index of highly transparent substrate without relying on the Kramers-Kronig relation. The optical constants of three highly transparent substrates (polycrystalline BaF2, CaF2, and MgF2) were experimentally determined within wavelength range from ultraviolet to infrared regions (0.2-14 µm). The presented method will facilitate the measurement of optical constants for highly transparent materials.

Optical Properties of Sodium Chloride Solution Within the Spectral Range from 300 to 2500 nm at Room Temperature.

The optical properties of sodium chloride (NaCl) solution were experimentally determined by double optical pathlength transmission method in the spectral range from 300 to 2500 nm at the NaCl concentration range from 0 to 360 g/L. The results show that the refractive index of NaCl solution increases with NaCl concentrations and correlates nonlinearly with the concentration of NaCl solution. The absorption index of NaCl solution increases with NaCl concentrations in the visible spectral range of 300-700 nm, but varies little in the near-infrared spectral range of 700-2500 nm at room temperature. For the sake of applications, the fitted formulae of the refractive index and absorption index of NaCl solution as a function of wavelength and NaCl concentration are presented.