US 11,029,305 B2Granted

Method for evaluating identity of polymers and system using same

AssigneeLG Chem, Ltd.

InventorsSeung-Yup Lee, Ji-Won Jeong, Hye-Won Jeong, Kyoung-Hoon Kim

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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.

Claims10

Dependent claims

A method of evaluating identity of polymers, comprising steps of:

a) checking structures of monomers (Xi) 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(Xi) for the N monomers (Xi) 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, Xi is an ith 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(Xi) represents a surface area of the produced polymer structure and is an Approximate Surface Area or a Polar Surface Area, Vol(Xi) represents a volume of the produced polymer structure and is a McGowan Molecular Volume or a Molar Volume, and ω(Xi) 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(Xi) calculated in step b), through the following steps of i) and ii):
i) calculating standard deviations for N−NR identity indices obtained by sequentially excluding NR from the N identity indices, NR being a natural number from 1 to N−1,
designating an NR polymer, excluded when the calculated standard deviation is minimized, to EX−SET(NR) and designating a standard deviation thereof to SD(NR), and ii) comparing the NR SD(NR) 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(NR) when the SD(NR) is less than the threshold are determined to be identical.

75 more elements

A system for evaluating identity of polymers, comprising:

a production module for checking structures of monomers (Xi) 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;
a calculation module for calculating individual polymer identity indices PohoFactor(Xi) for the N monomers (Xi) produced in the production module 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, Xi is an ith monomer among N monomers produced in the production module, 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(Xi) represents a surface area of the produced polymer structure and is an Approximate Surface Area or a Polar Surface Area, Vol(Xi) represents a volume of the produced polymer structure and is a McGowan Molecular Volume or a Molar Volume, and ω(Xi) 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
an evaluation module for evaluating correlation of the N identity indices PohoFactor(Xi) calculated in the calculation module, the evaluation module including a first data input module for calculating standard deviations for N−NR identity indices obtained by sequentially excluding NR from the N identity indices, NR being a natural number from 1 to N−1, designating an NR polymer, excluded when the calculated standard deviation is minimized, to EX−SET(NR), and designating a standard deviation thereof to SD(NR), and a second data input module for comparing the NR SD(NR) values calculated in the first data input module with a preset threshold that is a real number greater than zero, whereby the remaining polymers other than EX−SET(NR) when the SD(NR) is less than the threshold are determined to be identical.

73 more elements

Dependencies are inferred from the claim text.

Facts

Application: 15/515,899Filed 8 Dec 2015
Priority: KR 10-2014-018151316 Dec 2014
Published: US 2017/0299569 A119 Oct 2017
Granted: 8 Jun 2021
Term ends: Not estimatedThe source records don’t support an estimate.

Classification4 codes

G01N 33/44
Investigating or analysing materials by specific methods not covered by groups G01N1/00 - G01N31/00: resins; Plastics; Rubber; Leather
G06F 17/11
Complex mathematical operations: for solving equations , e.g. nonlinear equations, general mathematical optimization problems
G01N
Investigating or analysing materials by determining their chemical or physical properties
G06F
Computing and data processing

Family

US 2017/0299569 A1Pre-grant publication · published 19 Oct 2017
US 11,029,305 B2This patent

From the US filing history. Foreign family members aren’t listed.

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