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A method for designing and screening solvents for crystallization process based on enumeration method

An enumeration method and solvent technology, which is applied in the field of computer-aided molecular design, can solve the problems of huge calculation scale, increase structural redundancy, and large solving scale, so as to reduce structural redundancy, improve solution speed, and fast screening speed. Effect

Active Publication Date: 2022-03-29
SOUTH CHINA UNIV OF TECH
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Problems solved by technology

For example, Arunprakash T.Karunanithi, Luke E.K.Achenie, and Rafiqul Gani proposed a decomposition method to design and screen ibuprofen crystal cooling crystallization process and anti-solvent in the article (Chemical Engineering Science.2006, 61(4), 1247-1260 Solvents in the crystallization process, this method can only screen non-cyclic molecules, and the decomposition method used cannot avoid the nonlinear programming problem in the end, so it is limited to solving the design of molecules containing fewer types of groups. If the number of groups involved Larger, the calculation scale of the solution will become too large to be solved; and the binary 0-1 encoding method adopted greatly increases the structural redundancy, making the solution scale huge

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  • A method for designing and screening solvents for crystallization process based on enumeration method
  • A method for designing and screening solvents for crystallization process based on enumeration method
  • A method for designing and screening solvents for crystallization process based on enumeration method

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Embodiment 1

[0045] To screen and design the embodiment of 2-mercaptobenzothiazole cooling crystallization process solvent:

[0046] (1) The pre-selected functional groups are CH 3 、CH 2 , CH, C, CH 3 OH, CH 2 OH, CHOH, COH, CH 3 COO, CH 2 COO, CH 3 CO, CH 2 CO, CH 3 CN, CH 2 CN, CCL 3 , benzene ring substituent, benzene ring disubstituent, a total of 17 kinds, the maximum number of groups contained in the molecule is 4, and the minimum is 1.

[0047] (2) First sort the groups that make up the crystallization solvent molecules, each group has a corresponding serial number, and a computer randomly generates an integer vector with a length of 4 and an element value range of 0-17.

[0048] (3) The ring structure is regarded as a group, and the molecules containing the ring structure and the molecules without the ring structure all satisfy the octagonal rule, forming the following structural constraints:

[0049]

[0050] where u i Indicates the group i, V i Indicates the numbe...

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Abstract

The invention discloses a method for designing and screening a crystallization process solvent based on an enumeration method, belonging to the field of computer-aided molecular design. The invention uses the group contribution method as the structural property relation, transforms the process into a mixed integer nonlinear model, and uses an enumeration-based method to solve the model. Compared with the trial-and-error method based on experience, this method has the advantages of fast screening speed, large screening range, rapid analysis of the results to guide the experimental process, and saving manpower and material resources. Compared with the existing computer-aided molecular design method, it solves the nonlinear programming problem very well, reduces the structure redundancy, and has the advantages of simplicity and fast solution speed. Taking the cooling crystallization process of the industrial compound 2-mercaptobenzothiazole as an example, this method can quickly screen out candidate solvents that meet the requirements, and the influence of the selected solvent on the product yield and purity is experimentally investigated, which proves the reliability of the method .

Description

technical field [0001] The invention belongs to the field of computer-aided molecular design, and in particular relates to a method for designing and screening solvents in a crystallization process based on an enumeration method. Background technique [0002] At present, the main method for screening crystallization solvents is the trial-and-error method based on experience, which is time-consuming and laborious, with a small screening range and a slow screening speed. In order to improve these shortcomings, more and more people apply the computational aided molecular design technology to the process of screening crystallization solvents. For example, Arunprakash T.Karunanithi, Luke E.K.Achenie, and Rafiqul Gani proposed a decomposition method to design and screen ibuprofen crystal cooling crystallization process and anti-solvent in the article (Chemical Engineering Science.2006, 61(4), 1247-1260 Solvents in the crystallization process, this method can only screen non-cycli...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G16C20/50G06Q10/10
CPCG16C20/50G06Q10/101
Inventor 张扬陶玲王学重
Owner SOUTH CHINA UNIV OF TECH
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