System and method for simulating chemical or biochemical process

A technology of biochemistry and chemical species, applied in the field of simulation systems, can solve complex and other problems

Inactive Publication Date: 2022-03-22
YF1
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

Existing methods are either limited to extremely simple scenarios, or are too complex and require determination of a very large number of parameters

Method used

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  • System and method for simulating chemical or biochemical process
  • System and method for simulating chemical or biochemical process
  • System and method for simulating chemical or biochemical process

Examples

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example 1

[0139] Two usage examples for simulation projects will now be described.

[0140] A first example of the application of this simulation method is given below. This first example is inspired by a practical situation and involves purification downstream of an organic synthesis to produce delta-valerolactone. The aim is to minimize the production cost of delta-valerolactone. This purpose can be divided into the following two questions: Can simple improvements be proposed to current purification techniques? Are other purification technologies available at a lower cost?

[0141] As disclosed in the following paragraphs, the initial information is limited, which prevents any recourse to models that are elaborated (whether thermodynamically or kinetically) except by lengthy and expensive measurement campaigns. The top-down approach disclosed herein involves performing a first series of calculations based on immediately available or accessible free information. Then, based on thes...

example 2

[0293] A second example of use of the system according to the embodiment is given below with reference to the method described in patent US 6,444,854.

[0294] The general purpose is to minimize the trade-offs in enantiomeric purity or optical enrichment from a mixture containing two enantiomers (enantiomers) (R and S) by means of chromatography, such as simulated moving bed (SMB) chromatography. Production cost of traline-tetralone (in R form).

[0295] This general objective is declined into a series of questions: whether it is profitable to recycle the undesired enantiomer in the racemization reactor to mix the racemate thus obtained with the freshly injected product (cf. Figure 15 )? Which elements of the process require advanced research to ensure a good estimate of costs and then related technology choices? In other words, where is the "bottleneck" information?

[0296] The only available information on the studied process comes from the aforementioned patent. This ...

example 3

[0414] Next, if Figure 5As illustrated, an exemplary simulation of a reaction operation (Op.) with downstream product separation is described. The simulation is performed according to the principles detailed above. The reaction is as follows: S1+S3→S2+S4, where the total consumption is S3. Reactor inputs are given in Table 1.

[0415] [Table 1]

[0416]

[0417] Downstream of the reaction, species are divided between two outputs denoted Out1 and Out2 according to the split ratio given in Table 2:

[0418] [Table 2]

[0419]

[0420]

[0421] The input state variable vector, the first output state variable vector, and the second output state variable vector contain the moles of different species, and are:

[0422]

[0423] We obtain the following explicit algebraic equations (Ex1, Ex2):

[0424] (Ex1) Y S1 =A S1 Y E

[0425] (Ex2) Y S2 =A S2 Y E

[0426] In this example, consider that during separation, species are transported towards two fully is...

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Abstract

The present invention relates to a system for computer simulation of a chemical method, the system comprising: a plurality of functional modules for completing respective simulation levels of the chemical method; a storage module that stores experimental data related to chemical species in a data structure that can be used by the at least one functional module; the method is defined by a set of files shared by all modules of the system, each file comprising a description of the feedstock and a description of the decomposition of such feedstock into chemical species, said files being the input and output of said modules of the system and always remaining decomposed into chemical species during processing operations.

Description

technical field [0001] The present invention relates to the field of modeling and simulation in process engineering. In particular, the present invention relates to systems and methods for computer-implemented simulation of chemical or biochemical processes. Background technique [0002] Fine chemical or biotechnology manufacturers should frequently estimate or compare production processes involving multiple operations and various equipment artifacts based on a very limited amount of information. This is especially true in the early stages of development. It should be noted that in these industries, when designing the production process, it often happens that the probability of commercializing the target molecule is very low, eg for reasons related to failure of clinical trials. Accordingly, considerable technical and economical estimates are to be made for many molecules produced only in small quantities and for a limited period of time. [0003] When a manufacturer simp...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C10/00G16C20/10
CPCG16C10/00G16C20/10G05B17/02G16C20/70G05B13/044
Inventor R-M·尼科德E·贝格
Owner YF1
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