Complex system reaction access calculating system and implementing method thereof

A reaction and system technology, applied in computing, special data processing applications, instruments, etc., can solve problems such as difficulty in capturing reaction intermediates, unsuitable reaction potential energy surface, difficulty in searching and positioning, etc., to improve reaction efficiency and chemical production efficiency. , optimize the effect of the reaction process

CN104021265AActive Publication Date: 2014-09-03SHANGHAI JIAO TONG UNIV
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Patent Information

Authority / Receiving Office
CN · China
Patent Type
Applications(China)
Current Assignee / Owner
Publication Date
2014-09-03

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Abstract

The invention belongs to the technical field of chemical and molecular structure information, and provides a complex system reaction access calculating system and an implementing method thereof. The calculating system comprises a molecular simulation and quantum chemistry calculating module, a molecular conformation searching module and a refined calculation and application module. A molecular structure simplified pattern reaction system is constructed, a characteristic reaction path is analyzed, and relevant key structures comprising ground states and transient states of reactions of a target reaction system are searched for. Based on a low-dimensional characteristic potential energy surface in a pattern system, a reaction network access is set up, and reaction coordinates of local minimum points and saddle points of a potential energy surface in a network are recorded; based on information of the reaction coordinates, molecule grafting restoring the pattern system (simple) to the target system (complex) is achieved. Through the molecular conformation searching technology, under the condition of characteristic coordinate restraint, a conformation set of reaction objects of the target system is searched for, and molecules in the conformation set are structurally optimized; effective ground state and transient state molecular structures of the reaction objects are collected according to the reaction characteristics of the characteristic coordinates on the reaction path.
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Description

technical field

[0001] The present invention relates to a system and method in the technical field of chemistry and molecular structure information, in particular to a complex system reaction pathway calculation system for quickly locating and predicting chemical reaction pathways, key structures of reactants, and calculating reaction activation energy and its Implementation. Background technique

[0002] Chemical reaction is the reorganization of molecular structure from reactant state to product state, and the chemical reaction barrier is an important factor that determines the rate of chemical reaction and the efficiency of chemical and chemical production. In theory, a chemical reaction kinetics can be fully described by constructing a multidimensional potential energy face. However, the complete traversal search of the multidimensional reaction potential energy surface needs to consume a huge amount of calculation, and the current computer operation level cannot meet t...

Examples

Embodiment 1

[0027] This embodiment is realized through the complex system reaction pathway calculation system, which includes: molecular simulation and quantum chemistry calculation module, molecular conformation search module and precise calculation and application module, wherein: molecular simulation and quantum chemistry calculation module is based on the reactant model system For the initial molecular structure, the key reaction coordinates of the reaction ground state and transition state structure are obtained by means of molecular dynamics simulation and quantum chemical calculation; the molecular conformation search module uses the key reaction coordinates as directional information guidance, for the real system of reactants, that is, the target The system conducts molecular conformation search and expands the conformational space of the reactants; the precise calculation and application module accurately optimizes the ground state and transition state structures of the reactants a...