4 results about "Molecular motion" patented technology

This invention relates to the field of combustion dynamics technology, and provides a method for modeling the combustion dynamics of nano-aluminum particles based on molecular reaction dynamics. The method includes: S1 constructing a nano-aluminum particle model; S2 establishing an oxidation combustion reaction system; S3 analyzing molecular trajectories; S4 extracting reaction paths; S5 determining gas-phase reaction kinetic parameters; S6 determining surface reaction kinetic parameters; S7 constructing a heterogeneous combustion kinetic mechanism; and S8 verifying and outputting simulation results. This invention directly extracts reaction paths through molecular dynamic trajectories in the reaction force field, reducing the subjectivity of relying entirely on artificially preset elementary reactions. It supplements key gas-phase and surface reaction parameters through quantum chemical calculations and density functional theory calculations, improving the physicochemical basis of the mechanism parameters. By coupling gas-phase and surface reactions into a heterogeneous combustion kinetic mechanism, it more completely describes the structural evolution process of aluminum nanoparticles from melting, rapid oxidation, partial oxidation to equilibrium.

An antibody dynamic structural characterization analysis device is provided that enables analysis without averaging the motion of residues. In the antibody dynamic structural characterization analysis device 1, the molecular motion calculation processing unit 29 obtains multiple snapshots of the antibody to be analyzed through, for example, molecular dynamics calculations. The R-plotting processing unit 31 generates a Laplace plot of the nth residue of the antibody to be analyzed, and obtains the dihedral angle and ψ of the nth residue in each snapshot. The set variable calculation processing unit 35 calculates the dihedral angle and ψ of the nth residue in each snapshot and compares it with the dihedral angle reference value of the nth residue. 0 n and ψ 0 n The value of the set variable is generated based on the distance. If the proportion of set variables whose values ​​are in the region exceeding the running analysis baseline value among the set variables of the nth residue in all snapshots exceeds the proportional baseline value, the running analysis processing unit 39 determines that the nth residue is a deviated residue.

The present invention relates to method for decreasing temperature of a sample, in particular a method for ultra-rapid cryofixation of a sample for time and spatially resolved microscopic measurements as well as a device for ultra-rapid cryofixation of a sample at any particular time point of interest on a microscope. Said method and device are particularly useful for studying native molecular organization as well as (bio)chemical reactions within living cells with spatial and spectroscopic resolution beyond the fundamental limits caused by molecular motion at positive Celsius temperatures.

This invention discloses a method, apparatus, device, and computer-readable storage medium for predicting the boiling point of a working fluid, belonging to the field of cheminformatics technology. First, for any type of constituent molecules of the liquid-cooled working fluid to be tested, a molecular structure model of the constituent molecules is established. Then, based on the molecular structure model of the liquid-cooled working fluid to be tested, a three-dimensional periodic condensed phase simulation box structure model (used to contain the condensed phase of the liquid-cooled working fluid to be tested) is determined. Next, according to the condensed phase simulation box structure model, the equilibrium gas phase pressure of the liquid-cooled working fluid to be tested at multiple preset temperatures is determined using molecular dynamics methods. Finally, the boiling point of the liquid-cooled medium to be tested can be predicted based on the equilibrium gas phase pressure at multiple preset temperatures. Because it realistically simulates the molecular motion of the liquid-cooled working fluid during vaporization, it can accurately predict the boiling point of the liquid-cooled working fluid. Furthermore, the simulation process based on the simulation box structure model is characterized by high efficiency and low cost.