Systems and methods for modeling of crystallization processes
AssigneeAspen Technology, Inc.
InventorsChau-Chyun Chen, Xiang He, Selim Anavi
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Abstract
A computer system and method of modeling a crystallization process includes representing a plurality of crystals in a solution by different subsets of the plurality, tracking increase of the respective characteristic length of each crystal group, and determining a crystal size distribution to output a model to a user. Ech subset forms a respective crystal group characterized by group attributes of (i) a number of crystals and (ii) a characteristic length. Additionally, the system and method track generation of new crystal groups generated by seeding, nucleation and/or breakage.
Claims20
A method of modeling a crystallization process comprising:
- a) representing a plurality of crystals in a solution by different subsets of the plurality, wherein each subset forms a respective crystal group characterized by group attributes including a number of crystals and a characteristic length;
- b) tracking increase of the respective characteristic length of each crystal group;
- and
- c) determining a crystal size distribution to output a model to a user.
A computer program product, comprising a computer readable storage medium having stored thereon a set of computer program instructions for modeling a crystallization process, including the instructions to:
- a) represent a plurality of crystals in a solution by different subsets of the plurality, wherein each subset forms a respective crystal group characterized by group attributes including a number of crystals and a characteristic length;
- b) track increase of the respective characteristic length of each crystal group;
- (c) track generation of new crystal groups;
- and
- d) determine a crystal size distribution to output a model to a user.
A computer system for modeling a crystallization process, the computer system comprising:
- a) input means for obtaining user-provided chemical data;
- b) a digital processor coupled to receive the obtained chemical data from the input means, wherein the digital processor executes a modeling system in working memory, wherein the modeling system:
- i) represents a plurality of crystals in a solution by different subsets of the plurality, wherein each subset forms a respective crystal group characterized by group attributes including a number of crystals and a characteristic length;
- ii) tracks increase of the respective characteristic length of each crystal group;
- iii) tracks generation of new crystal groups;
- and
- iv) determines a crystal size distribution, and from the crystal size distribution forms a model of the crystallization process;
- and
- c) an output means coupled to the digital processor, the output means providing to a user the formed model of the crystallization process.
A pharmaceutical compound manufactured by a process that includes a modeling method, wherein the modeling method models a crystallization process and comprises the computer implemented steps of:
- a) representing a plurality of crystals in a solution by different subsets of the plurality, wherein each subset forms a respective crystal group characterized by group attributes including a number of crystals and a characteristic length;
- b) tracking increase of the respective characteristic length of each crystal group;
- and
- c) determining a crystal size distribution to output a model to a user.
Dependencies are inferred from the claim text.