9 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.

The invention discloses a design and preparation method of a series of D-A type organic polymer materials and photo-thermal performance research of the D-A type organic polymer materials. The three synthesized polymer photo-thermal materials are all prepared by taking [1, 2, 5] thiadiazole [3, 4-g] quinoxaline-6, 7-dicarboxylate (BTQ) as acceptors and adopting three donor groups with different conjugation degrees, and charge transfer in molecules is enhanced by introducing BTQ strong electron-withdrawing acceptor groups, so that red shift of an absorption spectrum is promoted. Secondly, after long-chain alkyl is introduced into a D-A main chain, a larger intramolecular rotation space is provided for the polymer, so that non-radiative transition is enhanced, and the photothermal conversion efficiency is improved. In addition, by comparing the photo-thermal properties of the three, the interaction mechanism of conjugate extension and molecular movement is explored. The D-A type organic photo-thermal material with excellent solar spectrum matching characteristic and high non-radiation decay capability is finally developed, and the D-A type organic photo-thermal material has important scientific significance and application value in the photo-thermal field.

The invention relates to a molecular motion display method and device and a medium, and the method comprises the steps: carrying out the simulation motion analysis of a target receptor under the condition that the triggering operation of a first starting control of a motion analysis task of the target receptor is detected, and obtaining a receptor motion result; displaying a first result interface based on the receptor motion result; and under the condition that a trigger operation of a second starting control for the motion analysis task of the target ligand is detected, performing simulated motion analysis for the target ligand to obtain a ligand motion result, and displaying a second result interface based on the ligand movement result. According to the method and the device, the user can be helped to respectively acquire the motion simulation videos of the receptor and the ligand in the non-ligand state, and accurate observation and display analysis of the motion characteristics of the single component are realized.

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.

The invention discloses a reservoir post-fracturing yield prediction method based on microcosmic gas-water competitive adsorption, and relates to the technical field of coal bed gas development, the method comprises the following steps: constructing a coal rock pore structure three-dimensional model and a molecular model of three molecules, and establishing a molecular simulation system; based on the giant regular Monte Carlo principle, carrying out molecular dynamics simulation on the molecular simulation system, solving a molecular motion equation, and determining microscopic characteristic parameters of methane gas; the method comprises the following steps: determining a simulated predicted value of methane gas yield based on a coal rock pore structure three-dimensional model and microscopic characteristic parameters, optimizing a molecular simulation system based on the simulated predicted value, constructing a multi-factor response curved surface model, and constructing a yield prediction coupling model based on the optimized molecular simulation system and the multi-factor response curved surface model. And predicting the yield of the methane gas. According to the method, efficient and accurate prediction of the methane gas output rule in the high-temperature and high-pressure in-situ environment after hydraulic fracturing is achieved.

The invention discloses a high-water-resistance starch film temperature gradient film forming process, and belongs to the field of high polymer materials, and the film forming process comprises the following specific steps: I, selecting corresponding raw materials, sequentially adding the raw materials into deionized water to prepare a mixed solution, and then pretreating the prepared mixed solution; iI, placing the treated mixed solution in a low-temperature environment so as to regulate and control the molecular movement ability and construct a stable preliminary network skeleton; iII, raising the temperature of the low-temperature environment, and directionally regulating and controlling the crystallization behavior of the mixed solution to form a composite crystal structure; the water resistance and flexibility of the starch film can be improved, film body thermal stress cracking or layering embrittlement caused by temperature shock are effectively avoided, the film body structural integrity is guaranteed, the starch film forming effect is optimized, and the product batch stability is improved.