Crystal Surface Research Articles

Molecular dynamics simulation on crystal morphology of NH4ClO4.

Ammonium perchlorate (NH4ClO4, abbreviated as AP) has the advantages of high oxygen content, high density, and good compatibility, and has significant application prospects in the field of energetic materials. The crystal morphology has a great influence on the properties and sensibility of energetic materials, and a single experimental means is difficult in exploring the crystals; therefore, the crystal morphology of AP is investigated using molecular dynamics simulation complemented with experiments, to theoretically analyze the differences in AP crystal habit and the interactions between solvent molecules and the main growing crystal surfaces of AP. The results show that AP crystal is mainly composed of five independent crystal surfaces (0 0 1), (0 1 0), (1 0 0), (1 0 1), and (1 0 -1) in vacuum using the BFDH laws, with (0 0 1) surface being the main growth crystal surface. In contrast, in H2O solvent, the (1 0 1) and (1 0 -1) surfaces disappear, and the AP mainly consists of (0 0 1), (0 1 0), and (1 0 0) surfaces with a rectangular shape. The crystal morphology obtained from theoretical prediction is in good agreement with that obtained from experimental culture. This paper can provide a new idea for the cultivation and preparation of AP large crystals, and promote the application of AP crystals in energetic materials. The crystal morphologies of AP in vacuum and H2O solvent under Dreiding force field were predicted based on attachment energy model by using molecular dynamics method in Materials Studio 2019 software. The entire molecular dynamics simulation was carried out under the NTV system, the temperature control method was selected as Anderson, and the system temperature was set to 298 K. The simulation time was set to 40 ps, the step size was set to 1 fs, and the data were outputted every 5000 steps.

Polyethylene imine-modified photonic crystal microfluidic chip for highly sensitive detection of microbial spores

To address the lengthy cycles, complex operations, high costs, and insufficient sensitivity of biomarker detection in traditional biological control agents, photonic crystal treated with PEI was developed for highly sensitive detection of Sclerotinia sclerotiorum microbial spores. By incorporating gelatin molecules, photonic crystal is endowed with excellent photothermal stability and high stability in aqueous solutions. The photonic crystal surface is conferred a positive charge by PEI, which can be used to enhance the adsorption of spores. Efficient enrichment of Sclerotinia sclerotiorum and Purpureocillium lilacinum spores is achieved, with coefficients of determination 0.963 and 0.971, respectively. The detection range is from 102 to 106 spores/ml, and the photonic crystal exhibited good reusability. The prepared photonic crystal enables rapid, non-destructive, and accurate quantitative detection of microbial spores.

Anisotropy Dependence of Material Deformation Mechanisms in Nanoscratching Monocrystalline BaF2: Experiments and Atomic Simulations.

Monocrystalline barium fluoride (BaF2), known for its exceptional optical properties in the infrared spectrum, exhibits anisotropy that influences surface quality and material removal efficiency during ultraprecision machining. This research explores the impact of anisotropy on the deformation and removal mechanisms of monocrystalline BaF2 by integrating nanoscratch tests with molecular dynamics (MD) simulations. Nanoscratch tests conducted on variously oriented monocrystalline BaF2 surfaces using a ramp loading mode facilitated the identification of surface cracks and a systematic description of material removal behaviors. This study elucidates the effect of crystal orientation on the ductile-brittle transition (DBT) of monocrystalline BaF2, further developing a critical depth prediction model for DBT on the (111) crystal plane to reveal the underlying anisotropy mechanisms. Moreover, nanofriction and wear behaviors in monocrystalline BaF2 are found to be predominantly influenced by scratch direction, crystal surface, and applied load, with the (110) and (100) planes showing pronounced frictional and wear anisotropy. A coefficient of friction model, accounting for the material's elastic recovery, establishes the intrinsic relationship between anisotropic friction and wear behaviors, the size effect, and scratch direction. Lastly, MD modeling of nanoscratched monocrystalline BaF2 reveals the diversity of dislocations and strain distributions along the (111) [-110] and [-1-12] crystal directions, offering atomic scale insights into the origins of BaF2 anisotropy. Thus, this study provides a theoretical foundation for the efficient processing of fluorine-based infrared optic materials exhibiting anisotropy.

Adsorptive removal of oxytetracycline antibiotics on magnetic nanoparticles NiFe2O4/Au: Characteristics, mechanism and theoretical calculations

This investigation aims to develop a specialized adsorbent for the efficient removal of Oxytetracycline (OTC) from complex matrices. We employed a magnetic composite, NiFe2O4/Au (NFO/Au), as the adsorbent, which exhibited remarkable ease of material recovery due to the reasonable magnetic property of NFO. Simultaneously, gold nanoparticles (AuNPs) on the NFO surface amplified the material's adsorption capacity by demonstrating a strong affinity for the amine groups within the OTC structure. The crystal and morphological structure and surface chemistry of the prepared material were identified by XRD, TEM, BET, and XPS. Their magnetic and optical properties were studied by VSM and UV-VIS. Cubic or rectangular shapes (50–100 nm) of NFO were surrounded by spherical AuNPs (10–30 nm). The saturation magnetization slightly decreased from 33 emu/g to 30 emu/g upon coating the NFO surface with AuNPs, which still ensures good magnetism of the composite. A maximum adsorption capacity of 43.48 mg/g was achieved at optimum adsorption conditions. The novel adsorbent exhibits fast adsorption after 30 min, high adsorption capacity, and good reusability after five cycles. The adsorption equilibrium adhered to a monolayer Langmuir isotherm, while the adsorption kinetics followed pseudo-second-order kinetics and the intraparticle diffusion models. The first principle calculation based on the density functional theory revealed that the fundamental reason behind the enhanced adsorption capacity is through greater electron populations, more negative binding energy, and higher effective charge transfer. This composite material was employed to remove OTC from water samples taken from a shrimp pond, demonstrating an impressive adsorption efficiency of approximately 90 %.

Improving the triphenylphosphine/triphenylphosphine oxide (TPP/TPPO)‐based method for the absolute and accurate quantification by FTIR‐ATR of hydroperoxides in oils or lipid extracts

AbstractResearch on natural sources of polyunsaturated fatty acids (PUFAs) for both food and nutraceutical prospects has significantly grown in recent years. Some plant oils and lipid extracts contain carotenoids, xanthophylls, sterols, and/or phenolic compounds that can provoke a lipid hydroperoxides (LOOHs) overestimation when quantifying them using nonselective colorimetric assays. Herein, we have optimized a mid‐infrared method using Fourier‐transform infrared spectroscopy coupled with attenuated total reflectance (ATR) to quantify LOOHs in oils or lipid extracts. This method is based on the conversion of triphenylphosphine (TPP) to triphenylphosphine oxide (TPPO) in the presence of hydroperoxides, with a direct assessment of TPPO levels following the formation of an oil film on the ATR crystal's surface, allowing for a low detection limit of 0.5 mmol of LOOH kg−1. The concentration of oil and TPP, as well as the reaction time, were optimized. It was demonstrated that the presence of pigments, unsaponifiable compounds, phenolics, and/or PUFAs on oils, do not disrupt the analysis. Furthermore, the stoichiometry of the TPP/LOOH reaction was examined, confirming the reliability of the method in detecting various forms of hydroperoxides. An accelerated oxidation study was carried out and the hydroperoxide contents measured using TPP/TPPO were found to be comparable to those obtained using the ferric thiocyanate method. Our method offers a fast, simple, robust, and sensitive approach to accurately quantify hydroperoxides, regardless of the chemical composition of oil or lipid extracts.Practical Application: The hydroperoxide assay method outlined in this study allows for the rapid and straightforward detection of hydroperoxides in pure oil matrices. The method's elevated sensitivity facilitates the early identification of oxidation indicators in oils, especially those with significant carotenoid or xanthophyll contents since these compounds may affect the results when using methods based on colorimetric quantification of hydroperoxides. This accurate, precise, and reproducible approach requires only small quantities of test samples and chemical products, making it well suited to routine application in laboratories and industrial environments.

The Influence of Varying Ar/O2 Gas Ratio with Catalyst-Free Growth by Homemade Thermal Evaporation Technique

A nanostructured zinc oxide (ZnO) with different percentages of argon and oxygen gas flow rate was deposited on a silicon wafer by a simple hot tube thermal evaporation technique. The effect of different percentages of gas flow rate on the crystal structure, surface morphology and optical properties were characterized using X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), energy dispersive X-ray (EDX) and RAMAN spectroscopy, respectively. The changes of morphologies from FESEM were significant where the grown ZnO nanostructures show three different shapes which are nanotripods, nanoclusters and nanorods at 5%, 10% and 25% of oxygen gas, respectively. EDX results revealed that Zn and O elements have a major percentage in the sample indicating a composition has high purity of ZnO. XRD patterns displayed the most intense diffraction peak of ZnO at (101), which exhibited a single crystalline hexagonal structure with preferred growth orientation in the c-axis. RAMAN scattering study found that synthesized ZnO shows the high intensity of E2 mode and low intensity of E1 mode attributed to all the samples having good crystal quality containing fewer structural defects. In conclusion, the E15 sample with a 25% oxygen gas flow rate was selected as an optimum result for synthesizing a homogenous surface and high crystallinity of ZnO by using a hot tube thermal evaporation process. This work can enhance the development of ZnO production in various applications.

Porous hollow sphere structure PrFeO3 as an efficient sensing material for n-butanol detection

N-butanol is a harmful volatile gas, so creating an appropriate n-butanol sensor is critical for preserving human health and the manufacturing environment. In contrast to single metal oxide semiconductors, multicomponent metal oxides, especially perovskite ternary metal oxides with the ABO3 structure, exhibit significant potential for development owing to their precise structures and diverse physicochemical properties. In this paper, three-dimensional porous hollow spheres PrFeO3 were synthesized by combining air annealing and hydrothermal techniques. The crystal structure, surface composition, chemical state, and morphology of PrFeO3 materials were evaluated using several kinds of characterization approaches. The gas sensitivity of PrFeO3 materials was also thoroughly explored. The results show that at the optimal working temperature of 280 ℃, the PrFeO3 material excels in n-butanol gas sensing, with a response of 85 for 100 ppm n-butanol. Additionally, the sensor demonstrates high selectivity for n-butanol gases, low concentration detection capability, outstanding repeatability, rapid reaction recovery time (18 s/13 s), long-term stability, and exceptional reproducibility. The unique morphology and high oxygen vacancy content of PrFeO3 provide numerous active sites on its surface, promoting the adsorption and desorption of n-butanol gas molecules and enhancing its gas-sensitive properties.

Influence of Different Ions on Pulse Electrodeposition of CaCO3 Scales in the Simulated Seawater.

In the circulating water system of coastal power plants, various kinds of ions have a great influence on the formation and growth of CaCO3 scales. This paper focuses on investigating the influence of existing ions on the pulse electrodeposition behaviors of CaCO3 scales. Different concentrations of ions, such as Fe3+, Mg2+, PO43- and SiO32-, are introduced to simulate the actual seawater environment, and their influence on the CaCO3 scale deposition behaviors is assessed by linear sweep voltammetry, chronoamperometry, and electrochemical impedance spectroscopy tests. The surface coverage of the CaCO3 scale layer is evaluated through the residual current density and polarization resistance values, while the crystal structure and surface compactness of the layer are confirmed by the scanning electron microscope and X-ray diffractometer tests. Results indicate that high concentrations of Mg2+, Fe3+, and PO43- ions have the most significant inhibitory effect on the pulse electrodeposition of CaCO3 scales, among which the inhibition effect of Mg2+ ions is mainly reflected in the change of crystal morphology of CaCO3, that is, the crystallization growth process is inhibited. The inhibition effect of PO43- ions is mainly reflected in the gradually reduced coverage and density of CaCO3 crystals on the electrode surface, suggesting that the crystallization nucleation process is inhibited, while Fe3+ ions have a certain inhibition effect on both the crystallization nucleation and growth processes. Furthermore, lower concentrations of SiO32- ions also display a significant inhibition effect on the crystallization nucleation and growth process, and the inhibition effect weakens with increased concentration. This study provides a theoretical basis for exploring the removal of ions in the industrial water softening field.

Antioxidant efficacy of amino acids on vitamin A palmitate encapsulated in OSA-starch electrosprayed core-shell microcapsules

The encapsulation and the oxidative stability of vitamin retinyl palmitate (AP), a vitamin A derivative, within coaxial electrosprayed (AP) core – octenyl succinic anhydride (OSA-modified starch) shell microcapsules were investigated. The antioxidant efficiency of amino acids (AAs) (namely histidine, leucine, valine, tryptophan, tyrosine, cysteine and lysine) added to the core, on the oxidative stability of AP was evaluated using differential scanning calorimetry at the isothermal temperature of 140 °C. Confocal microscopy confirmed the location of the AP within the core with AAs microcapsules, surrounded by the shell layer of OSA starch. Scanning electron microscopy revealed that the microcapsules are uniform in size with an average diameter ranging from 2.06 ± 1.05 to 2.41 ± 1.42 μm. The AAs contributed substantially to enhance the oxidative stability of AP, with histidine being the most efficient with an improvement in oxidative stability of about 214 times, while lysine showed the lowest protection (about 3.9 times), compared to non-encapsulated AP. For the encapsulated AP, the presence of histidine or lysine enhanced the oxidative stability of the vitamin by about 70.6 or 1.3 times, respectively. The enhancement of the oxidative stability was mainly due to both the hydrophobic interactions formed between AP and AAs, and the adsorption of AP on the surface of AAs crystals (except lysine), assisted by the suspension of the AAs in ethanol antisolvent, as confirmed with attenuated total reflection–Fourier transform infrared (ATR–FTIR) and X-ray diffraction (XRD) analyses.

Preparation of graphene from polyethylene terephthalate (PET) bottle wastes and its use for the removal of Methylene blue from aqueous solution

We present a method to produce graphene flakes (GFs) from polyethylene terephthalate (PET) bottle wastes by the pyrolysis method using modified bentonite as a catalyst. The as-synthesized GFs are analyzed in terms of crystal phase, morphology, and surface chemistry. The synthesized GFs have a porous, thin, and leaf-like morphology with a length ranging from a few hundred nanometers to a few tens of micrometers. The XRD and FT-IR results confirm the graphitization of PET and the presence of oxygen-containing functional groups on the surface of synthesized GFs. The obtained GFs are used as adsorbents for the removal of methylene blue (MB) from aqueous solution. The effects of various factors including, contact time, pH, and initial MB concentration, on the MB removal efficiency are examined. In addition, the adsorption isotherm models of Langmuir and Freundlich are studied. The best-fitting model is observed with the Freundlich isotherm model.

Surface crystallized supramolecular to achieve highly dispersed ultrafine nano-palladium in-situ deposition to promote thermal/electrocatalytic reduction

To promote the greening and economization of industrial production, the development of advanced catalyst manufacturing technology with high activity and low cost is an indispensable part. In this study, nitrogen-doped hollow carbon spheres (NHCSs) were used as anchors to construct a supramolecular coating formed by the self-assembly of boron clusters and β-cyclodextrin by surface crystallization strategy, with the help of the weak reducing agent characteristics of boron clusters, highly dispersed ultra-small nano-palladium particles were in-situ embedded on the surface of NHCSs. The deoxygenation hydrogenation of nitroaromatics and the reduction of nitrate to ammonia were used as the representatives of thermal catalytic reduction and electrocatalytic reduction respectively. The excellent properties of the constructed Pd/NHCSs were proved by the probe reaction. In the catalytic hydrogenation of nitroaromatics to aminoaromatics, the reaction kinetic rate and activation energy are at the leading level. At the same time, the constructed Pd/NHCSs can also electrocatalytically reduce nitrate to high value-added ammonia with high activity and selectivity, and the behavior of Pd/NHCSs high selectivity driving nitrate conversion was revealed by density functional theory and in situ attenuated total reflection Fourier transform infrared (ATRFTIR) technique. These results all reflect the feasibility and superiority of in-situ anchoring ultra-small nano-metals as catalysts by surface crystallization to build a supramolecular cladding with reducing properties, which is an effective way to construct high-activity and low-cost advanced catalysts.

Pulsed laser deposition and structural analysis of Ba2Ti6O13 epitaxial thin film on the (210) surface of SrTiO3 single crystal

A single crystalline thin film of Ba2Ti6O13 was grown on the (210) surface of a SrTiO3 single-crystal substrate by pulsed laser deposition. Scanning transmission electron microscopy shows that the Ba2Ti6O13 thin film grew epitaxially with the a-plane, and the b-/c-axes of Ba2Ti6O13 parallel to the (210) plane and the [00 1¯ ]/[ 1¯ 20] directions of SrTiO3, respectively. The electrical conductance of the Ba2Ti6O13 film was approximately one order larger than that of the reduced SrTiO3−δ single crystal with oxygen deficiency of roughly δ = 0.05. Electronic structure calculations predict that Ba2Ti6O13 is an n-type degenerate semiconductor with spin-split states primarily of Ti 3d orbital.

Effective removal and immobilization of radioactive iodate from aqueous solution by iron-gallic acid@palygorskite nanohybrid

Here, we developed a new low-cost and high-efficiency adsorbent, iron-gallic acid@palygorskite nanohybrid, for removing and immobilizing radioactive IO3- from wastewater. The results show that the key factor affecting the adsorption performance of the hybrid is the reaction time, which determines the degree of coating of GA-Fe(II) nanoparticles on the palygorskite. These nanoparticles are very randomly distributed on the surface of palygorskite rod-shaped crystals or combined with a large number of rod-shaped accumulations of palygorskite. In addition to the GA-Fe(II) complex formed at a molar ratio of 1:1, there are also iron elements in the hybrid that may be fixed to the surface and lattice of the palygorskite by ion exchange and isomorphic substitution. The adsorption process conforms to the pseudo-second-order kinetic model and Langmuir isotherm model, with a maximum adsorption capacity of 78.37 mg/g. It is also a spontaneous, endothermic, and disorder-increasing process. The extremely low desorption efficiencies confirm that the GA-Fe(II) complex exhibits strong chemical adsorption with the iodate, and the positively charged sites such as ferrous and iron ions presented in the palygorskite can also be fixed to the iodate through electrostatic attraction. Therefore, this adsorbent exhibits good application potential in the treatment of radioactive iodate wastewater.

Collimated beam formation in 3D acoustic sonic crystals

We demonstrate strongly collimated beam formation, at audible frequencies, in a three-dimensional acoustic phononic crystal where the wavelength is commensurate with the crystal elements; the crystal is a seemingly simple rectangular cuboid constructed from closely-spaced spheres, and yet demonstrates rich wave phenomena acting as a canonical three-dimensional metamaterial. We employ theory, numerical simulation and experiments to design and interpret this collimated beam phenomenon and use a crystal consisting of a finite rectangular cuboid array of 4×10×10 polymer spheres 1.38 cm in diameter in air, arranged in a primitive cubic cell with the centre-to-centre spacing of the spheres, i.e. the pitch, as 1.5 cm. Collimation effects are observed in the time domain for chirps with central frequencies at 14.2 kHz and 18 kHz, and we deployed a laser feedback interferometer or Self-Mixing Interferometer – a recently proposed technique to observe complex acoustic fields—that enables experimental visualisation of the pressure field both within the crystal and outside of the crystal. Numerical exploration using a higher-order multi-scale finite element method designed for the rapid and detailed simulation of 3D wave physics further confirms these collimation effects and cross-validates with the experiments. Interpretation follows using High Frequency Homogenization and Bloch analysis whereby the different origin of the collimation at these two frequencies is revealed by markedly different isofrequency surfaces of the sonic crystal.

Synthesis and structural characteristics of AgxSn1–xO2 nanocomposites and their sensing performance toward methane, hydrogen, and carbon monoxide

The physical features and potential applications of metal oxide semiconductor nanomaterials can be influenced by doping, heat treatment, and applied synthesis techniques. Herein, a simple hydrothermal method was used to synthesize AgxSn1–xO2 nanocomposites (x=0, 0.05, 0.2, 0.4, 0.5, and 1). The crystal structure, surface morphology, chemical bonding, surface area, and oxidation states are investigated. FTIR, XRD, HR-TEM, SEM, and XPS techniques were used to characterize the AgxSn1–xO2 nanocomposites, while the electrical resistivity measurement was conducted to assess their gas-sensing characteristics. The findings demonstrate that Ag atoms are evenly distributed inside the tetragonal SnO2 lattice up to x=0.4, meanwhile, a further increase in x leads to the growth of a cubic Ag2O phase alongside the SnO2 phase. The crystallite size of the SnO2 phase was increased as the Ag concentration increased, whereas reduced for the Ag2O phase. The pure SnO2 phase exhibits spherical nanoparticles, whereas the AgxSn1–xO2 nanocomposites (x > 0) have a morphology of nanosheets and nanoplates. The average BET surface area was improved to 358 m2/g by increasing the Ag content up to x=0.2. The XPS confirms the presence of various oxides such as Sn 3d, O 1 s, and Ag 3d. The AgxSn1–xO2 nanocomposites were employed as electrical sensors to detect CH4, H2, and CO gases at an operating temperature range of 200–400 °C. The Ag0.2Sn0.8O2 nanocomposites show the best response/recovery time towards CH4 at 200 °C. The AgxSn1–xO2 composite exhibits a good response towards CH4 compared to H2, and CO gases.

Enhanced H2S gas sensing utilizing UV-assisted In2O3@ZnO nanosheets

In the realm of environmental protection, there is a growing demand for efficient and environmentally friendly gas sensors. In this study, we employed a simple hydrothermal method to synthesize nanosheets composed of zinc oxide (ZnO)-doped indium oxide (In2O3), utilizing zeolitic imidazolate framework-8 (ZIF-8) as a precursor. These nanosheets demonstrated exceptional sensitivity and selectivity in detecting hydrogen sulfide (H2S) gas. A comprehensive analysis of crystal structure, chemical states, elemental composition, surface area, and morphology was conducted. Brunauer–Emmett–Teller (BET) surface area measurements to assess the materials' textural properties revealed that the nanosheets labeled In2O3/0.1ZnO possessed a high specific surface area of 49.02 m2/g, greater than the 45.65 m2/g of pure In2O3 nanosheets, a crucial factor contributing to the observed exceptional sensitivity and selectivity in detecting H2S gas. Particularly noteworthy is the substantial improvement in gas detection response from 109.9 to 146.2 (approximately 24.7 %) observed in the In2O3/0.1ZnO material under UV irradiation at the optimal temperature of 250 °C. This enhancement emphasizes the material's potential for superior gas detection. The incorporation of ZIF-8-derived ZnO nanostructures played a crucial role in creating additional active sites, further enhancing the gas-sensing capabilities. Importantly, this innovative synthesis technique ensures the production of clean, non-toxic materials, aligning with environmental conservation objectives, and holds promise for achieving heightened sensitivity and selectivity in the detection of environmentally harmful gases.

Mode distribution impact on photonic crystal surface emitting laser performance

Mode distribution impact on photonic crystal surface emitting laser performance

The Effect of Oxygen Vacancy Defects on the Structure and Electrochemical Behaviors of LiMn0.65Fe0.35PO4 Cathode

The presence of oxygen vacancy defects significantly impacts the crystal structure and electrochemical attributes of phosphate cathodes. In this investigation, LiMn0.65Fe0.35PO4 materials with varying levels of oxygen vacancy defects were synthesized via hydrogen plasma-induced reduction. It was observed that the content of oxygen vacancy defects on the crystal surface increased proportionately with the rise in hydrogen (H2) flow rate. Notably, the LMFP-3 sample, prepared with an H2 flow rate of 10 ml min−1, demonstrated superior electrochemical performance, characterized by a 159.7 mAh g−1 discharge capacity at 0.1 C and a remarkable 99.8% capacity retention at 5 C after 200 cycles. This enhancement in electrochemical performance is attributed to the improved intrinsic conductivity of the LiMn0.65Fe0.35PO4 material due to the presence of oxygen vacancy defects. However, it is important to note that an excessively high H2 flow rate can lead to the formation of Fe2P impurities, which hinder lithium ion (Li+) diffusion. Furthermore, theoretical calculations conducted using density functional theory provide a rational explanation for the observed improvement in electronic conductivity. The introduction of oxygen vacancy defects results in a significant reduction in the Band gap, which is highly beneficial for enhancing the intrinsic conductivity of the LiMn0.65Fe0.35PO4 materials.

Process-Induced Crystal Surface Anisotropy and the Impact on the Powder Properties of Odanacatib.

Crystalline active pharmaceutical ingredients with comparable size and surface area can demonstrate surface anisotropy induced during crystallization or downstream unit operations such as milling. To the extent that varying surface properties impacts bulk powder properties, the final drug product performance such as stability, dissolution rates, flowability, and dispersibility can be predicted by understanding surface properties such as surface chemistry, energetics, and wettability. Here, we investigate the surface properties of different batches of Odanacatib prepared through either jet milling or fast precipitation from various solvent systems, all of which meet the particle size specification established to ensure equivalent biopharmaceutical performance. This work highlights the use of orthogonal surface techniques such as Inverse Gas Chromatography (IGC), Brunauer-Emmett-Teller (BET) surface area, contact angle, and X-ray Photoelectron Spectroscopy (XPS) to demonstrate the effect of processing history on particle surface properties to explain differences in bulk powder properties.

Micro-scale crystallization thermodynamics study of typical energetic compounds integrating optofluidics and machine learning

With the aim of investigating the changing law of crystallization driving force of typical energetic compounds under micro-scale crystallization conditions, a thermodynamic parameter determination method based on optofluidics was proposed. Aimed at nitro, nitramine and nitrate explosives in energetic compounds, hexanitrostilbene (HNS), cyclotetramethylene tetranitramine (HMX) and pentaerythritol tetranitrate (PETN) were selected as representatives, the solubility of the three kinds of energetic compounds in their respective commonly used solvents (HNS: in DMF, DMSO, NMP; HMX: in DMF, DMSO, CYC; PETN: in DMF, DMSO, EAc) at different temperatures were determined. Furthermore, microfluidics and machine learning were combined, the solubility data of the explosives were processed using BP neural network. Moreover, the metastable zone widths of HNS, HMX and PETN in each solvent were determined using on-line Raman technique. Additionally, crystalline thermodynamic parameters such as solid–liquid interfacial tension, crystal surface entropy factor, enthalpy of dissolution and etc. were calculated for each system.