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153results about "Chemoinformatics" patented technology

Comprehensive evaluation method of underground water

InactiveCN106845112AReflect drinking water safetyChemoinformaticsTesting waterHuman bodyHealth risk
The invention relates to a comprehensive evaluation method of underground water, wherein the method includes steps of a, re-classifying the classification dividing value of seventeen water quality indexes such as manganese, fluoride, monoiodide and mercury in the underground water quality; b, selecting the water quality index participated in rating according to the testing index of the underground water sample, and substituting the testing result of the underground water sample and the classification dividing value of the selected water quality index participated in the evaluation to a membership function, and calculating and acquiring a fuzzy membership matrix; c, performing data conversion on a toxic index of the water quality index; d, according to the converted toxic index, the sample testing result, and the classification dividing value of the water quality index, calculating a weight matrix; e, coupling the fuzzy membership matrix with the weight matrix, and acquiring the evaluation result matrix and the evaluation grade of the underground water quality. The evaluation result fully considers about the risk of the human body health, and can comprehensively evaluate the underground water quality from the view of the human body health risk; the evaluation result can further objectively reflect the drinking safety.
Owner:INST OF HYDROGEOLOGY & ENVIRONMENTAL GEOLOGY CHINESE ACAD OF GEOLOGICAL SCI

Multi-scale continuous calculation method for solving mesomechanics performance of energetic material

The invention discloses a multi-scale continuous calculation method for solving the mesomechanics performance of an energetic material. The method comprises the following steps: respectively carryingout molecular dynamics simulation and coarse graining molecular dynamics simulation on an explosive crystal component and a polymer binder component in PBX; converting a real PBX structure into a random round particle digital model through an effective approximation method; connecting key parameters from microcosmic scale to mesoscopic scale; calculating the mechanical properties of particles PBXunder a mesoscopic scale, establishing a representative volume meta-model of PBX on the mesoscopic scale by adopting a material point method, researching the mechanical behaviors of PBX under uniaxialcompression to obtain the elasticity modulus and state equation parameters of PBX, and inputting the elasticity modulus and state equation parameters into a continuum of a macroscopic scale as parameters for calculation. According to the invention, a composite energetic material cross-scale continuous calculation method completely based on theoretical calculation is realized from microcosmic scale to microcosmic scale and from single component to compound, and the method has important guiding significance for safety design of explosives.
Owner:CHONGQING UNIV OF POSTS & TELECOMM

Accelerating simulating method capable of overcoming rapid migration of surface species in heterogeneous catalysis

The invention relates to an accelerating simulating method capable of overcoming rapid migration of surface species in heterogeneous catalysis. The accelerating simulating method comprises the following steps: 1) starting to simulate and initializing a catalyst crystal mesh model; 2) dividing events in the heterogeneous catalysis process into rapid events and slow events; 3) traversing surface sites for matching events, establishing a corresponding slow event probability list for a slow event list, and adopting a roulette algorithm for selecting a present iterative event; 4) performing VSSM canonical algorithm on the slow event probability list, thereby performing system boosting simulation, including selecting events and reaction sites, boosting system time, re-matching local environmentand updating the event list; 5) redistributing quick migrating species for quick events and updating the surface configuration; 6) repeating the step 4) till achieving the maximal iteration steps or the maximal system boosting time, and then performing data post-processing and ending. Compared with the prior art, the accelerating simulating method provided by the invention has the advantages of high practicability, quickness in boosting, physical significance, and the like.
Owner:EAST CHINA UNIV OF SCI & TECH
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