3results about How to "Reasonable description" patented technology

A kind of zirconium alloy water environment corrosion microscopic mechanism analysis method based on ab initio molecular dynamics, 1, construct the multi-phase interface model of metal substrate model and corrosion medium layer model combination, obtain the size information of simulation box;2, set simulation parameters for multi-phase interface model;3, carry out geometry structure optimization to multi-phase interface model and eliminate local internal stress, then carry out ab initio molecular dynamics simulation, obtain atomic evolution track and corrosion product structure;4, carry out data post-processing and statistical analysis to ab initio molecular dynamics simulation result, obtain corrosion elementary reaction path and calculate reaction energy barrier, the interaction mechanism of corrosion group and surface is analyzed by DFT method.The method can complete accurate zirconium alloy corrosion process dynamic simulation under periodic boundary condition, has higher calculation precision and is more reasonable to the description of interatomic force in system, and can also analyze the interaction mechanism between alloy and corrosion medium from atomic electronic scale.

This application discloses a method and apparatus for predicting the dynamic migration of coarse aggregates during the compaction process of asphalt mixtures, relating to the technical field of predicting the dynamic migration of coarse aggregates in asphalt mixtures for road engineering. The method includes: collecting the morphological characteristics of real coarse aggregates to generate a 3D aggregate model containing complex morphological features; establishing a rotary compaction model of asphalt mixtures based on the 3D aggregate model, and selecting multiple typical compaction states to represent the compaction process; determining the coordination number information of each coarse aggregate under each typical compaction state; based on the coordination number information, statistically analyzing the coordination number distribution of coarse aggregates in the initial compaction state, calculating the transition probability of aggregate coordination numbers between adjacent typical compaction states, constructing a multi-step transition matrix, and establishing a prediction model for the dynamic migration of coarse aggregate coordination numbers based on a Markov chain based on the multi-step transition matrix. This predicts the evaluation index of the skeleton structure during the compaction process, which can more accurately and reasonably describe the dynamic migration of coarse aggregates during compaction.

The application provides a marine radioactive material transport and diffusion numerical prediction method and system, and relates to the fields of radiation environmental impact assessment and nuclear emergency. The method comprises the following steps: dividing a marine integrated numerical unstructured calculation grid; obtaining atmospheric and marine initial conditions and boundary conditions based on the marine integrated numerical unstructured calculation grid; constructing a post-forecast mode and an accurate prediction mode based on the initial conditions and the boundary conditions; and solving a marine scale flow field and a radioactive material field based on a computational fluid dynamics equation and a radioactive material transport and diffusion equation for describing the whole process of radioactive material migration and transformation in the post-forecast mode and the accurate prediction mode, wherein a global tidal potential function is integrated in the flow field solving, and the marine radioactive material transport and diffusion numerical value obtained based on the solving is used to predict the transport and diffusion of the radioactive material. The application provides effective support for scientifically improving the radiation environmental impact assessment and nuclear emergency technology.