Method for evaluating identity of polymers and system using same

Patent metadata

Field	Value
Publication number	US-11029305-B2
Application number	US-201515515899-A
Country	US
Kind code	B2
Filing date	Dec 8, 2015
Priority date	Dec 16, 2014
Publication date	Jun 8, 2021
Grant date	Jun 8, 2021

Abstract

This invention relates to a method of evaluating the identity of polymers and a system using the same, and more particularly to a novel method of evaluating the identity of polymers, wherein the identity of multiple polymers, rather than just one polymer, can be determined using only information about structures of the polymers, without the need to determine the characteristics of synthesized polymers through real-world experimentation. In order to evaluate the identity of polymers, the identity index PohoFactor(Xi) for each of target polymers is developed and used, and the identity of polymers can be accurately determined on a quantitative basis by evaluating correlations between the identity indices for all polymers, the identity of which is to be determined.

First claim

The invention claimed is:

1. A method of evaluating identity of polymers, comprising steps of:
a) checking structures of monomers (X i ) as repeating units in individual polymer structures for N polymers, the identity of which is to be determined, N being a natural number greater than 1, and producing monomer structures, in which opposite ends thereof connected to form a polymer are substituted with a hydrogen group (—H), of the checked monomer structures;
b) calculating individual polymer identity indices PohoFactor(X i ) for the N monomers (X i ) produced in step a) using Equations 1 and 2 below:

pohoFactor
⁢

⁢

(

X
i

)

=

A
×

(

α
⁡

(

X
i

)

)

B

×

exp
(

-
C

×

α
⁡

(

X
i

)

D

)

[

Equation
⁢

⁢
1

]

α
⁡

(

X
i

)

=

Surf
⁡

(

X
i

)

Vol
⁡

(

X
i

)

×

ω
⁡

(

X
i

)

[

Equation
⁢

⁢
2

]

in Equations 1 and 2, x denotes multiplication function, and exp denotes natural exponential function, X i is an i th monomer among N monomers produced in step a), A is a value determining a magnitude of PohoFactor, which is the polymer identity index and is a real number other than zero, B is a real number, C is a real number other than zero, D is a real number other than zero, Surf(X i ) represents a surface area of the produced polymer structure and is an Approximate Surface Area or a Polar Surface Area, Vol(X i ) represents a volume of the produced polymer structure and is a McGowan Molecular Volume or a Molar Volume, and ω(X i ) is one or at least one selected from the group consisting of a Partition Coefficient, a Molecular Span, a Molecular Diameter, a Molecular Eccentricity, a Molecular Asphericity, and a Molecular Radius of Gyration; and
c) evaluating correlation of the N identity indices PohoFactor(X i ) calculated in step b), through the following steps of i) and ii): i) calculating standard deviations for N−N R identity indices obtained by sequentially excluding N R from the N identity indices, N R being a natural number from 1 to N−1,
designating an N R polymer, excluded when the calculated standard deviation is minimized, to EX−SET(N R ) and designating a standard deviation thereof to SD(N R ), and ii) comparing the N R SD(N R ) values calculated in step i) with a preset threshold that is a real number greater than zero, whereby the remaining polymers other than EX−SET(N R ) when the SD(N R ) is less than the threshold are determined to be identical.

2. The method of claim 1 , wherein, in Equation 1 of step b), A is a real number from 0 to 30, B is a real number from −5 to 5, C is a real number from −10 to 10, and D is a real number from 0 to 140.

3. The method of claim 1 , wherein, in Equation 2 of step b), Surf(X i ), Vol(X i ) and ω(X i ) are calculated using an ADRIANA.Code program.

4. The method of claim 1 , wherein the threshold is set to an average of two minimum values selected from among the calculated standard deviation values SD(N R ) after calculation of the standard deviations for the N−N R identity indices obtained by sequentially excluding N R from the N identity indices.

5. The method of claim 1 , wherein the threshold is a real number from 0.0 to 8.0.

6. A system for evaluating identity of polymers, comprising:
a production module for checking structures of monomers (X i ) as repeating units in individual polymer structures for N polymers, the identity of which is to be determined, N being a natural number greater than 1, and producing monomer structures, in which opposite ends thereof connected to form a polymer are substituted with a hydrogen group

Assignees

• Lg Chemical Ltd

Inventors

• Lee Seung-Yup
• Jeong Ji-Won
• Jeong Hye-Won
• Kim Kyoung-Hoon

Classifications

• G16Z99/00

  Subject matter not provided for in other main groups of this subclass · CPC title

• G01N33/442

  Resins; Plastics · CPC title

• G06F17/11

  for solving equations {, e.g. nonlinear equations, general mathematical optimization problems (optimization specially adapted for a specific administrative, business or logistic context G06Q10/04)} · CPC title

• G01N33/44 Primary

  Resins; Plastics; Rubber; Leather · CPC title

• G06F19/00

  Physics · mapped topic