Molecular structure characterization of middle-high rank coal via^(13)C NMR,XPS,and FTIR spectroscopy

Elemental analysis,nuclear magnetic resonance carbon spectroscopy(^(13)C-NMR),X-ray photoelectron spectroscopy(XPS)and Fourier transform infrared spectroscopy(FTIR)experiments were carried out to determine the existence of aromatic structure,heteroatom structure and fat structure in coal.MS(materials studio)software was used to optimize and construct a 3D molecular structure model of coal.A method for establishing a coal molecular structure model was formed,which was“determination of key structures in coal,construction of planar molecular structure model,and optimization of three-dimensional molecular structure model”.The structural differences were compared and analyzed.The results show that with the increase of coal rank,the dehydrogenation of cycloalkanes in coal is continuously enhanced,and the content of heteroatoms in the aromatic ring decreases.The heteroatoms and branch chains in the coal are reduced,and the structure is more orderly and tight.The stability of the structure is determined by theπ-πinteraction between the aromatic rings in the nonbonding energy EN.Key Stretching Energy The size of EB determines how tight the structure is.The research results provide a method and reference for the study of the molecular structure of medium and high coal ranks.

Using vibrational infrared biomolecular spectroscopy to detect heat-induced changes of molecular structure in relation to nutrient availability of prairie whole oat grains on a molecular basis

Background： To our knowledge, there is little study on the interaction between nutrient availability and molecular structure changes induced by different processing methods in dairy cattle. The objective of this study was to investigate the effect of heat processing methods on interaction between nutrient availability and molecular structure in terms of functional groups that are related to protein and starch inherent structure of oat grains with two continued years and three replication of each year.Method： The oat grains were kept as raw（control） or heated in an air-draft oven（dry roasting： DO） at 120 °C for 60 min and under microwave irradiation（MIO） for 6 min. The molecular structure features were revealed by vibrational infrared molecular spectroscopy.Results： The results showed that rumen degradability of dry matter, protein and starch was significantly lower（P 〈0.05） for MIO compared to control and DO treatments. A higher protein α-helix to β-sheet and a lower amide I to starch area ratio were observed for MIO compared to DO and/or raw treatment. A negative correlation（-0.99, P 〈 0.01）was observed between α-helix or amide I to starch area ratio and dry matter. A positive correlation（0.99, P 〈 0.01） was found between protein β-sheet and crude protein.Conclusion： The results reveal that oat grains are more sensitive to microwave irradiation than dry heating in terms of protein and starch molecular profile and nutrient availability in ruminants.

Nanoscale finite element models for vibrations of single-walled carbon nanotubes: atomistic versus continuum

By the atomistic and continuum finite element models, the free vibration behavior of single-walled carbon nanotubes （SWCNTs） is studied. In the atomistic finite element model, the bonds and atoms are modeled by the beam and point mass elements, respectively. The molecular mechanics is linked to structural mechanics to determine the elastic properties of the mentioned beam elements. In the continuum finite element approach, by neglecting the discrete nature of the atomic structure of the nanotubes, they are modeled with shell elements. By both models, the natural frequencies of SWCNTs are computed, and the effects of the geometrical parameters, the atomic structure, and the boundary conditions are investigated. The accuracy of the utilized methods is verified in comparison with molecular dynamic simulations. The molecular structural model leads to more reliable results, especially for lower aspect ratios. The present analysis provides valuable information about application of continuum models in the investigation of the mechanical behaviors of nanotubes.