16 results about "Interaction energy" patented technology

The invention relates to the technical field of crystal structure prediction, and discloses a quantum algorithm-based energetic CxNyOz crystal structure prediction method, which comprises the following steps of: calculating an evaporation and diffusion dimensionless number and capillary pressure by obtaining surface tension, a contact angle, a geometric feature scale, temperature, partial pressure, a diffusion coefficient and an evaporation rate; establishing a residual solvent mole fraction and solvent chemical potential sequence; constructing a binary layer occupancy model Hamiltonian containing layer occupancy energy, adjacent layer action energy, a capillary pressure volume term and a molecular polarity action term, and obtaining a hierarchical occupancy number by using a quantum approximation optimization algorithm; calculating interlayer respiration and shear frequency and mode volume sensitivity based on a quantum variation algorithm; and finally, the lattice spacing and the prediction result are obtained through cost functional minimization, and accurate prediction and quantitative analysis of the structure of the energetic crystal under the unbalanced desolvation condition are realized.

The method, device, equipment and storage medium for determining the surface wettability of a single mineral provided in the embodiments of the present application comprise: establishing a water molecule model, a crude oil component model and a mineral model with pores respectively; loading water molecules composed of the water molecule model and crude oil components composed of the crude oil component model into the pores of the mineral model respectively; optimizing a system model; performing molecular dynamics simulation on the optimized system model to obtain a mineral model with water molecules and crude oil components in the pores; calculating the interaction energy of the mineral and water and the interaction energy of the mineral and the crude oil components respectively; and determining the oil-water wettability of the mineral surface according to the interaction energy of the mineral and water and the interaction energy of the mineral and the crude oil components. In the embodiments of the present application, a measurement environment close to geological conditions can be created, and corresponding experimental models can be established for crude oil components and mineral components, which is conducive to characterizing the heterogeneity of reservoir wettability.

Provided herein are computer-implemented methods for scoring a binding affinity between molecular subsystems. The methods include representing an interaction structure of the molecular subsystems, calculating the molecular interactions between the molecular subsystems, and generating an interaction energy score between the molecular subsystems.

To provide a computer program, an information processing device, an information processing method, and a learning model generation method capable of performing calculation of interaction between molecules faster than quantum chemical calculation.SOLUTION: The computer program causes a computer to execute a process of acquiring a feature value of a complex and a molecule contained in the complex, acquiring a molecular formation energy of the complex and the molecule contained in the complex output by a learning model by inputting the acquired feature value to the learning model that outputs the molecular formation energy of the complex and the molecule contained in the complex when the feature value of the complex and the molecule contained in the complex is input, and estimating an interaction energy between the molecules contained in the complex based on the acquired molecular formation energy.SELECTED DRAWING: Figure 1

The invention relates to an intelligent energy exchange collaborative prediction method based on space-time big data, and belongs to the technical field of traffic and energy fusion. The invention provides a cross-domain collaborative space-time diagram neural network model for solving the problem that a cross-energy coupling relationship under a vehicle-road collaborative architecture is difficult to depict due to the fact that existing traffic flow and power grid load are mostly subjected to single-domain modeling based on a single data source. The method comprises the following steps: firstly, constructing a double-branch space-time diagram convolution encoder of a traffic domain and an electric energy domain, and respectively extracting deep space-time features from traffic and power grid data; secondly, designing a hidden space mapping and self-adaptive gating mechanism, and carrying out alignment and weighted fusion on the cross-energy characteristics; thirdly, introducing a cross attention fusion module, and adaptively modeling a time-varying coupling relationship between the two domains; and finally, constructing a multi-task joint loss function composed of traffic flow prediction loss, power grid load prediction loss and cross-domain feature consistency loss, performing joint optimization training on model parameters, and outputting a joint prediction result of the traffic flow and the power grid load. According to the method, traffic-power grid coupling information is fully utilized, the accuracy and robustness of joint prediction are improved, and decision support can be provided for traffic management and power grid dispatching optimization.

The invention discloses a COFs composite membrane based on multi-scale simulation, a preparation method and application, and belongs to the technical field of theoretical computation.The COFs composite membrane based on multi-scale simulation is prepared by simulating interaction energy between polymers and COFs at the full-atomic scale, then simulating data of the polymer-COFs membrane at the overall and mesoscale by taking molecular fragments as a whole, and then replacing different membrane-forming polymers to obtain the COFs composite membrane based on multi-scale simulation. The method comprises the following steps: by taking COFs as a raw material, simulating the influence of the COFs on compatibility and a membrane structure, changing solvent types, simulating the influence of the COFs on a phase separation behavior and a pore structure in a membrane forming process, finally obtaining a simulated polymer-COFs, and preparing and verifying a theoretical result; the COFs composite membrane prepared through the simulation method is applied to a water body containing heavy metal ions, selective adsorption of gold ions is achieved, the composite membrane can be recycled for 5 times or above, and the Au < 3 + > adsorption amount still keeps 85% or above of the initial value.

This invention discloses a method for predicting solid solution strengthening of multi-principal element alloys considering both elastic and chemical contributions. Relating to the field of computational metallurgy, the method incorporates both the elastic contribution due to atomic size / modulus mismatch and the chemical contribution due to local fluctuations in stacking fault energy within a unified thermally activated dislocation slip framework. It combines the Peierls-Nabarro model with particle swarm optimization to perform a refined solution for the dislocation core structure, establishing a quantitative correlation between alloy composition, dislocation core structure, dislocation-solute interaction energy, thermal activation energy barrier, and critically resolved shear stress. This technical solution achieves accurate prediction of critically resolved shear stress in the 0K to room temperature range and provides a theoretical tool for performance evaluation and composition optimization of low-temperature high-strength, high-toughness FCC multi-principal element alloys.

High temperature lubricants for magnetic recording media are provided. One such lubricant has a plurality of segments according to general formula (I); Re-Rn-Rm-Rv-Rd-Rv-Rc-Rm-Rn-Re (I) where Rn when present is a C1-C4 repeating unit having a dipole moment greater than 0.036 D, Rm when present is a C1-C4 repeating unit having a dipole moment greater than 0.036 D and enthalpy of vaporization between 17 kl / mol and 40.7 kl / mol but different than Rn, and at least one of Rn or Rn is present, Re is a first anchoring functional group, Rv is optionally a second anchoring functional group and Rd is a linker.

This application discloses a method, apparatus, medium, and device for predicting the thermodynamic properties of fluorinated compound molecules, relating to the fields of computational chemistry and materials simulation. The method includes: performing quantum chemical calculations on a target fluorinated compound molecule to obtain its true potential energy surface; extracting and subtracting the full-strength nonbonding interaction energy of 1-3 atomic pairs within the target fluorinated compound molecule based on the true potential energy surface, eliminating redundant calculations of intramolecular nonbonding interactions, and obtaining a pure harmonic force constant; establishing a dynamic coupling relationship between the nonbonding energy activation factor and temperature, which can adjust the strength of nonbonding interactions according to temperature changes; and loading the pure harmonic force constant in molecular dynamics simulations and dynamically calling the nonbonding energy activation factor corresponding to the dynamic coupling relationship according to the simulation temperature, thereby predicting the thermodynamic properties of the target fluorinated compound molecule from low-temperature solid to high-temperature supercritical fluid phases.

This invention relates to a method for evaluating the gas absorption and flowability of impregnating agent molecules based on microscopic physical properties, belonging to the technical field of performance evaluation of impregnating agents for high-voltage power capacitors. The method first constructs a matrix of microscopic characteristic parameters for evaluating the gas absorption and flowability of impregnating agent molecules. Then, it constructs an adsorption system model of impregnating agent molecules adsorbing hydrogen molecules to calculate the parameters of adsorption energy, charge transfer, and adsorption distance. A solution model of impregnating agent molecules is then constructed to calculate the parameters of free volume fraction, diffusion coefficient, and interaction energy. Finally, the microscopic performance characteristics of the adsorption system and solution system of different types of impregnating agents are plotted as radar charts to comprehensively evaluate the gas absorption and flowability capabilities and differences of different types of impregnating agents. This invention, starting from the microscopic chemical structure level of impregnating agents, provides an effective technical means for selecting impregnating agents with excellent intrinsic gas absorption and flowability properties.

The invention discloses a method for measuring coulombic interaction energy of s electron cloud and other electron clouds, and relates to the technical field of electron cloud coulombic interaction energy calculation optimizing.After spatial symmetry transformation, the distance between a hydrogen atom 1s electron cloud microcell and a second electron cloud microcell is replaced with an equivalent projection distance, and the coulombic interaction energy of the s electron cloud and other electron clouds is calculated. The equivalent projection distance is the distance between the hydrogen atom 1s electron cloud microcell and the rotated second electron cloud microcell, and the projection distance is a measurable numerical value on a connecting line of the electron cloud microcells, so that only four parameters, namely a radial parameter and an angle parameter, of the hydrogen atom 1s electron cloud microcell and the second electron cloud microcell need to be integrated, and then the hydrogen atom 1s electron cloud microcell and the second electron cloud microcell can be obtained. The coulomb interaction energy can be solved by using quadruple integration, which is reduced by one time compared with the previous quintuple integration, and the calculation efficiency of the coulomb interaction energy between the s electron cloud and other electron clouds can be greatly improved.

The application provides a kind of construction method of heat-responsive hydrogel based on solid-liquid interface repulsion and water content, comprising establishing the coarse-grained model of heat-responsive polymer network and water molecule system, constructing three-dimensional polymer gel network by adjusting the number of polymer chain monomer and the proportion of crosslinking agent;According to the geometric size of network, construct a simulation box and fill water beads;Under the dissipative particle dynamics model, define the interaction parameters between beads, carry out molecular dynamics simulation, count the number of polymer skeleton centroid and interface adjacent water beads, and calculate the equilibrium water content;Establish the solid-liquid interface model, calculate the equilibrium distance and interaction energy between water bead plane and polymer skeleton plane at adsorption temperature;By adjusting the number of polymer chain monomer, the polymerization degree of network is optimized, and the optimal design of heat-responsive desorption performance is realized.The method of the application is suitable for macroscopic hydrogel structure evaluation, and can quickly obtain the equilibrium water content and interface interaction energy, to guide the reasonable proportioning and preparation of hydrogel.

The application discloses a method for evaluating adhesive solid surface bonding performance based on molecular dynamics simulation, and belongs to the technical field of molecular dynamics simulation, wherein an adhesive and a solid surface bonding system initialization model is constructed, and structure optimization is carried out to obtain an energy minimized optimization model; molecular dynamics simulation is carried out on the optimization model to obtain the interface interaction energy of the adhesive and the solid surface, and the adhesive bonding system final configuration is obtained; a double-layer initialization model containing only the adhesive is constructed, and molecular dynamics simulation is carried out to obtain the interaction energy between the two groups of adhesives; shear simulation is carried out on the final configuration to obtain the adhesive fracture surface; and the adhesive bonding performance on the solid surface is evaluated according to the interface interaction energy, the interaction energy between the adhesives and the adhesive fracture surface. The application can quickly and accurately reveal the interaction mechanism between the adhesive molecular structure and the solid surface, thereby guiding the development of new adhesives.

The invention relates to a method and a system for analyzing fluid-structure interaction energy dissipation of a multi-body floating structure. The system comprises a synchronizer which is connected with a data processing and analyzing device and is used for synchronizing a high-speed camera, a PIV laser transmitter, a wave maker controller and a wave height acquisition instrument; the analysis method comprises the following steps: under the condition of synchronization, acquiring a set average velocity field corresponding to each frame of PIV image in multiple frames of PIV images; wherein the multiple frames of PIV images are PIV images at different moments in a wave period; the set average velocity field corresponding to each frame of PIV image is obtained by averaging instantaneous velocity fields of a plurality of regular waves selected in B repeated tests under the same working condition at corresponding moments; each frame of PIV image comprises a viscous dissipation area in a surface boundary layer of the multi-body floating structure and an energy dissipation area used for representing an area of energy dissipation caused by flow separation, so that the test cost is effectively reduced, and the analysis efficiency is remarkably improved.

This invention provides a system and method for screening surface-modified molecules of metal electrodes using molecular dynamics simulation. The method utilizes Materials Studio 2018, GROMACS 2019.4, and VMD 1.9.3 for modeling, molecular dynamics simulation, and analysis. First, an appropriate model of the electrode-modified molecule under study is constructed. Then, the model is optimized, and control electrodes with no modification and different modifications are set. Next, a solution of the electroactive molecules to be enriched on the working electrode is filled in. Then, molecular dynamics simulation is performed on the system. Finally, the enrichment effect reflected by the trajectory of the electroactive molecules under set conditions, the solvent-accessible surface area, and the interaction energy is compared. This method does not require a large amount of time for actual electrochemical experimental optimization, saves experimental consumables, and provides accurate results. It can be widely applied to the screening of surface-modified molecules of metal electrodes.

High temperature lubricants for magnetic recording media are provided. One such lubricant has a plurality of segments according to general formula (I):where Rn when present is a C1-C4 repeating unit having a dipole moment greater than 0.036 D, Rm when present is a C1-C4 repeating unit having a dipole moment greater than 0.036 D and enthalpy of vaporization between 17 kJ / mol and 40.7 kJ / mol but different than Rn, and at least one of Rn or Rn is present, Re is a first anchoring functional group, Rv is optionally a second anchoring functional group and Rd is a linker.