Growth Control Strategy of Hydrogen-Containing Nanocrystalline Carbon Films during Plasma-Enhanced Chemical Vapor Deposition based on Molecular Dynamics-Monte Carlo Simulations.

Hydrogen-containing nanocrystalline carbon films (n-C:H) with amorphous-nanocrystalline hydrocarbon composite structures exhibit excellent properties in diverse applications. Plasma-enhanced chemical vapor deposition (PECVD) is commonly employed to prepare n-C:H films due to its ability to create an adjustable deposition environment and control film compositions. However, the atomic-scale growth mechanism of n-C:H remains poorly understood, obstructing the design of the appropriate deposition parameters and film compositions. This paper employs a state-of-the-art hybrid molecular dynamics-time-stamped force-biased Monte Carlo model (MD/tfMC) to simulate the plasma-assisted growth of n-C:H. Our results reveal that optimizing the energy of ion bombardments, deposition temperature, and precursor's H:C ratio is crucial for achieving the nucleation and growth of highly ordered n-C:H films. These findings are further validated through experimental observations and density functional theory calculations, which show that hydrogen atoms can promote the formation of nanocrystalline carbon through chemical catalytic processes. Additionally, we find that the crystallinity reaches its optimum when the H/C ratio is equal to 1. These theoretical insights provide an effective strategy for the controlled preparation of hydrogen-containing nanocrystalline carbon films.

A new methodology for kerogen maturity estimation based on Raman spectroscopy and chemometric analysis.

Diverse criteria or parameters have been cited as tools to determine the maturity of carbonaceous matter (CM) found in geologic samples using Raman spectroscopy. However, these approaches involve the mathematical decomposition of Raman bands which can vary with the specific method, the software employed, or even the individual user. Data should be treated spectrum by spectrum and a similar spectroscopic pre-treatment should be applied to the whole dataset. All these factors affect the final result and can introduce a wide uncertainty and bias. We propose an alternative chemometric method that avoids these sources of uncertainty by considering the entire spectrum, not just certain regions, while allowing specific regions of interest to be defined. Moreover, spectra pre-treatment is not required. We employ principal component analysis (PCA) across the whole range of spectra. While the method does not provide an absolute maturity value, it allows comparison of different CM in terms of maturity or H:C ratio. In the analysis of coal standards, samples were grouped by maturity.

The ratio of H/C is a useful parameter to predict adsorption of the herbicide metolachlor to biochars.

Biochar adsorbent was produced by pyrolyzing traditional Chinese medicinal herb residue at 300, 500 and 750 °C (referred to as biochar-300, biochar-500 and biochar-750). Basic physical and chemical analyses, Fourier transform infrared spectroscopy (FT-IR), and thermodynamic analyses were performed to elucidate adsorption and properties of biochar. Biochar adsorption capacity of herbicide metolochlor, as measured by batch-type adsorption experiments by Freundlich constant Kf (mg1-n Ln kg-1), followed the order: biochar-750 > biochar-300 > biochar-500. Thermodynamic analysis suggested that adsorption of metolachlor on biochar was a spontaneous process. The adsorption isotherm for the biochar produced at the highest pyrolysis temperature was characteristic for adsorption process driven by a high surface area of biochar (85.30 m2 g-1), while the adsorption process for the biochar produced at the lowest temperature was controlled by its higher content of organic matter (39.06%) and abundant functional groups. The FT-IR spectra also showed that the biochar prepared at the lowest temperature had the highest number of surface groups. In general, pore-filling induced by the large surface area of the biochar was the dominant adsorption mechanism. When the H/C value was >0.5, the adsorption mechanism of biochar was dominated by surface chemical bond, while pore-filling played a major role when the H/C value was <0.5.

UV mutagenesis for the overproduction of xylanase from Bacillus mojavensis PTCC 1723 and optimization of the production condition.

OBJECTIVES: This study highlights xylanase overproduction from Bacillus mojavensis via UV mutagenesis and optimization of the production process. MATERIALS AND METHODS: Bacillus mojavenis PTCC 1723 underwent UV radiation. Mutants' primary screening was based on the enhanced Hollow Zone Diameter/ Colony Diameter Ration (H/C ratios) of the colonies in comparison with the wild strain on Xylan agar medium. Secondly, enzyme production of mutants was compared with parental strain. Optimization process using lignocellulolytic wastes was designed with Minitab software for the best overproducer mutant. RESULTS: H/C ratio of 3.1 was measured in mutant number 17 in comparison with the H/C ratio of the parental strain equal to 1.6. Selected mutant produced 330.56 IU/ml xylanase. It was 3.45 times more enzyme than the wild strain with 95.73 IU/ml xylanase. Optimization resulted 575 IU/ml xylanase, with wheat bran as the best carbon source, corn steep liquor as the best nitrogen source accompanied with natural bakery yeast powder, in a medium with pH 7, after 48 hr incubation at 37°C, and the shaking rate of 230 rpm. Optimum xylanase activity was assayed at pH 7 and 40°C. Enzyme stability pattern shows it retains 62% of its initial activity at pH 9 after 3 hr. It also maintains up to 66% and 59% of its initial activity after 1 hr of pre-incubation at 70°C and 80°C. CONCLUSION: Mutation and optimization caused 5.9 times more enzyme yield by mutant strain. Also this enzyme can be categorized as an alkali-tolerant and thermo-stable xylanase.