Additional file 3: of Understanding the regulatory mechanisms of milk production using integrative transcriptomic and proteomic analyses: improving inefficient utilization of crop by-products as forage in dairy industry

Table S4. Differentially expressed genes in the mammary gland of cows fed corn stover (CS) vs. alfalfa hay (AH). The cutoff is set at 1.5-fold change and p < 0.05. Table S5. Differentially expressed proteins in the mammary gland of cows fed corn stover (CS) vs. alfalfa hay (AH). The cutoff is set at 1.2-fold change and p < 0.05. Table S6. Differentially expressed genes found in both transcriptomic and proteomic analyses in the mammary gland of cows fed corn stover (CS) vs. alfalfa hay (AH). (ZIP 164 kb

Additional file 6: of Understanding the regulatory mechanisms of milk production using integrative transcriptomic and proteomic analyses: improving inefficient utilization of crop by-products as forage in dairy industry

Table S9. The full name and abbreviation of proteins in Fig. 8. (XLSX 16 kb

Additional file 4: of Understanding the regulatory mechanisms of milk production using integrative transcriptomic and proteomic analyses: improving inefficient utilization of crop by-products as forage in dairy industry

Table S7. A list of common differentially expressed genes and differentially expressed proteins in the mammary gland of cows fed corn stover (CS) vs. alfalfa hay (AH). (XLSX 17 kb

Additional file 1: of Understanding the regulatory mechanisms of milk production using integrative transcriptomic and proteomic analyses: improving inefficient utilization of crop by-products as forage in dairy industry

Table S1. Primers used in real-time RT-PCR. (XLSX 11 kb

Experimental and Modeling Study on the Ignition Kinetics of Nitromethane behind Reflected Shock Waves

Nitromethane (NM) is the simplest nitroalkane fuel and has demonstrated potential usage as propellant and fuel additive. Thus, understanding the combustion characteristics and chemistry of NM is critical to the development of hierarchical detailed kinetic models of nitro-containing energetic materials. Herein, to further investigate the ignition kinetics of NM and supplement the experimental database for kinetic mechanism development, an experimental and kinetic modeling analysis of the ignition delay times (IDTs) of NM behind reflected shock waves at high fuel concentrations is reported against previous studies. Specifically, the IDTs of NM are measured via a high-pressure shock tube within the temperature from 900 to 1150 K at pressures of 5 and 10 bar and equivalence ratios of 0.5, 1.0, and 2.0. Brute-force sensitivity analysis and chemical explosive mode analysis in combination with reaction path analysis are employed to reveal the fundamental ignition kinetics of NM. Finally, a skeletal mechanism for NM is derived via the combination of directed relation graph-based methods, which demonstrates good prediction accuracy of NM ignition and flame speeds. The present work should be valuable for understanding the combustion chemistry of NM and the development of the fundamental reaction mechanism of nitroalkane fuels

Theoretical Kinetic Studies on Thermal Decomposition of Glycerol Trinitrate and Trimethylolethane Trinitrate in the Gas and Liquid Phases

Glycerol trinitrate (NG) and trimethylolethane trinitrate (TMETN), as typical nitrate esters, are important energetic plasticizers in solid propellants. With the aid of high-precision quantum chemical calculations, the Rice-Ramsperger-Kassel-Marcus (RRKM)/master equation theory and the transition state theory have been employed to investigate the decomposition kinetics of NG and TMETN in the gas phase (over the temperature range of 300–1000 K and pressure range of 0.01–100 atm) and liquid phase (using water as the solvent). The continuum solvation model based on solute electron density (SMD) was used to describe the solvent effect. The thermal decomposition mechanism is closely relevant to the combustion properties of energetic materials. The results show that the RO–NO2 dissociation channel overwhelmingly favors other reaction pathways, including HONO elimination for the decomposition of NG and TMETN in both the gas phase and liquid phase. At 500 K and 1 atm, the rate coefficient of gas phase decomposition of TMETN is 5 times higher than that of NG. Nevertheless, the liquid phase decomposition of TMETN is a factor of 5835 slower than that of NG at 500 K. The solvation effect caused by vapor pressure and solubility can be used to justify such contradictions. Our calculations provide detailed mechanistic evidence for the initial kinetics of nitrate ester decomposition in both the gas phase and liquid phase, which is particularly valuable for understanding the multiphase decomposition behavior and building detailed kinetic models for nitrate ester

Thermal Decomposition Mechanism of Ammonium Nitrate on the Main Crystal Surface of Ferric Oxide: Experimental and Theoretical Studies

Understanding the decomposition process of ammonium nitrate (AN) on catalyst surfaces is crucial for the development of practical and efficient catalysts in AN-based propellants. In this study, two types of nano-Fe2O3 catalysts were synthesized: spherical particles with high-exposure (104) facets and flaky particles with high-exposure (110) facets. Through thermal analysis and particle size analysis, it was found that the nanosheet-Fe2O3 catalyst achieved more complete AN decomposition despite having a larger average particle size compared to nanosphere-Fe2O3. Subsequently, the effects of AN pyrolysis on the (110) and (104) facets were investigated by theoretical simulations. Through studying the interaction between AN and crystal facets, it was determined that the electron transfer efficiency on the (110) facet is stronger compared to that on the (104) facet. Additionally, the free-energy step diagrams for the reaction of the AN molecule on the two facets were calculated with the DFT + U method. Comparative analysis led us to conclude that the (110) facet of α-Fe2O3 is more favorable for AN pyrolysis compared to the (104) facet. Our study seeks to deepen the understanding of the mechanism underlying AN pyrolysis and present new ideas for the development of effective catalysts in AN pyrolysis

Energetic calcium(II) complexes of 3,6-<i>bis</i>(1H-1,2,3,4-tetrazol-5-yl-amino)1,2,4,5-tetrazine: synthesis, crystal structure, and thermal properties

<p>We synthesized two calcium salts of 3,6-<i>bis</i>(1H-1,2,3,4-tetrazol-5-yl-amino)-1,2,4,5-tetrazine (BTATz): [Ca₂(BTATz)₂(H₂O)₈·6H₂O] (<b>1</b>) and Ca(BTATz)(phen)(H₂O)₅·4H₂O (<b>2</b>). Complexes <b>1</b> and <b>2</b> were characterized by elemental analysis, Fourier transform infrared spectrometry, and single-crystal X-ray diffraction. Structural analysis revealed that Ca(II) was present in different coordination structures in the two complexes. Complex <b>1</b> exhibited a symmetric octahedral coordination that included three nitrogens and five water molecules. Complex <b>2</b> formed an asymmetric seven-coordinate structure with calcium connected to nitrogen in BTATz and to oxygens. The thermal behaviors of <b>1</b> and <b>2</b> were characterized via differential scanning calorimetry and thermogravimetry–differential thermal gravimetry. The peak thermal decomposition temperatures of <b>1</b> and <b>2</b> was 557.39 and 573.86 K, respectively. The kinetic equations of the main exothermic decomposition reaction were also derived. Moreover, the thermal safety of the complexes was evaluated by calculating some important thermodynamic parameters, such as self-accelerated decomposition temperature, thermal ignition temperature, and critical temperature of thermal explosion. Results indicated that both complexes exhibit good potential as a propellant component.</p