3 results about "Bond length" patented technology

This invention provides a rapid screening method for medium- and high-entropy rare-earth disilicate materials of ytterbium disilicate. The method includes selecting rare-earth elements that can form a monoclinic β phase after equimolar doping of Yb₂Si₂O₇ materials as dopants, obtaining the average RE-O bond length; classifying dopants according to whether they increase or decrease the average bond length, and sorting them by doping weight; establishing a periodic table of orthogonally increasing doping elements based on the sorting results, where materials in the same period or group have the same increasing doping element relative to materials in the previous period or group; conducting material preparation and thermodynamic property experiments; summarizing the experimental results into the periodic table to form a thermodynamic property periodic table, and selecting the most suitable material or the element to be doped. This method can rapidly screen multi-component doped medium- or high-entropy materials, and based on the thermodynamic property periodic table, it can also determine the magnitude of the performance benefits of various dopants on medium- or high-entropy materials.

This invention relates to the field of spectroscopic analysis technology, specifically to a method for molecular vibration and hydrogen bond network analysis. This method involves acquiring terahertz absorption spectra of samples at different temperatures; acquiring Raman scattering spectra of samples; constructing a unit cell model of the target peptide and calculating its theoretical vibrational spectrum; obtaining the evolution of frequency offset parameters and full width at half maximum (FWHM) parameters with temperature, and performing mathematical fitting; comparing the terahertz absorption and Raman scattering spectra with the theoretical vibrational spectrum to identify the molecular vibrational modes corresponding to each characteristic absorption and scattering peak; performing mode decomposition on the calculated multiple infrared active vibrational modes to quantitatively distinguish the contribution ratios of intermolecular translation, intermolecular rotation, and intramolecular vibration in each vibrational mode; and analyzing the relative changes in bond length and bond angle of intermolecular hydrogen bonds within the target peptide unit cell. This invention systematically analyzes the vibrational behavior of peptide molecules, especially KLVFF peptides.

The invention discloses a phase structure identification method of a fluorite structure polycrystal multiphase body, and mainly solves the problems of incomplete phase identification and unclear component statistics of a fluorite structure ferroelectric body in the prior art. According to the scheme, the method comprises the following steps: 1) based on an atomic structure of a standard fluorite structure ferroelectric, modeling unit cell structures of an M phase, a T phase, a C phase and a PO phase; 2) summarizing an atomic structure descriptor, and determining a phase structure judgment standard based on the descriptor; 3) on the basis of neighbor atom identification, determining a neighbor atom identification radius through a radial distribution function of a multiphase structure, and respectively calculating coordination number, bond length and bond angle; the method comprises the following steps of (1) carrying out primary division on atoms through atomic coordination numbers, distinguishing a T phase and a C phase based on bond length, distinguishing an M phase and a PO phase based on bond angle, and introducing an unknown structure for characterization, and (5) completing quantitative statistics and visualization of a local region, and can obviously improve the recognition accuracy of various phase structures, and realize phase structure statistics and visualization analysis.