Similarity evaluation method for structural effect determining solvent reactivity, and system using same

Patent metadata

Field	Value
Publication number	US-10289807-B2
Application number	US-201615518915-A
Country	US
Kind code	B2
Filing date	Jul 19, 2016
Priority date	Jul 20, 2015
Publication date	May 14, 2019
Grant date	May 14, 2019

Abstract

This invention relates to a method of evaluating the similarity of structural effects of solvents determining solvent reactivity and a system using the same, and more particularly to a novel evaluation method that is able to quantitatively measure the structural effect of a solvent having an influence on reactivity upon reaction of the solvent with a predetermined material and to a system using the same.

First claim

The invention claimed is:

1. A method of evaluating similarities in the structural effects of solvents in order to determine solvent reactivity, comprising the steps of:
a) selecting N solvents used for the measuring of structural effects of said N solvents, wherein N is a natural number of 3 or more;
b) evaluating the structural effects of the N solvents selected in step a) through the following steps i) to iv):
i) calculating R(S i ) for a solvent S i among the N solvents selected in step a), using Equations 1 to 3 below;

R
⁡

(

S
i

)

=

k
1

×

MV
1

⁡

(

S
i

)

2

+

k
2

×

MV
2

⁡

(

S
i

)

×

MV
base

⁡

(

S
i

)

MV
base

⁡

(

S
i

)

×

MV
1

⁡

(

S
i

)

[

Equation
⁢

⁢
1

]

MV
1

⁡

(

S
i

)

=

m
⁡

(

S
i

)

×

N
A

[

Equation
⁢

⁢
2

]

MV
2

⁡

(

S
i

)

=

w
1

×
π
×

Rd
3

[

Equation
⁢

⁢
3

]

wherein S i is an i th solvent among the selected N solvents, MV base (S i ) represents a molar volume for the solvent S i , m(S i ) represents a molecular volume for the solvent S i and is a McGowan Molecular volume or a van der Waals volume, N A is an Avogadro constant, Rd represents a characteristic length for a molecular structure and is a Molecular Radius of Gyration, constants k 1 and k 2 are real numbers excluding 0.0, and a constant w 1 is a real number greater than 0.0;
ii) calculating a cumulative distribution function for the N R(S i ) values to determine a cumulative probability value r(S i ) by setting a normal distribution using an average (AVG) and a standard deviation (SD) of N R(S i ) values calculated in step i);
iii) calculating Δdel(S i , S j ), as a cumulative probability value difference for solvents S

Assignees

• Lg Chemical Ltd

Inventors

• Lee Seung-Yup
• Jeong Ji-Won
• Kim Mi-Ri
• Oh Kyoung-Shil
• Kim Kyoung-Hoon

Classifications

• G06F19/703 Primary

  Physics · mapped topic

• G06F17/18

  for evaluating statistical data {, e.g. average values, frequency distributions, probability functions, regression analysis (forecasting specially adapted for a specific administrative, business or logistic context G06Q10/04)} · CPC title

• G06F19/704

  Physics · mapped topic

• G06F19/702

  Physics · mapped topic

• G16C20/30 Primary

  Prediction of properties of chemical compounds, compositions or mixtures · CPC title