Prediction method for mixed solvent for minimizing amount of single solvent used, and system using same

Patent metadata

Field	Value
Publication number	US-10061901-B2
Application number	US-201414434336-A
Country	US
Kind code	B2
Filing date	Jul 11, 2014
Priority date	Jul 17, 2013
Publication date	Aug 28, 2018
Grant date	Aug 28, 2018

Abstract

The present invention relates to a prediction method for a mixed solvent for minimizing the amount of single solvents used, and to a system using same, and more specifically to a novel evaluation method that can predict a mixed solvent that minimizes the amount of single solvents used by using a graph-based mixing ratio dependent solubility estimation (G-MRDSE) that can calculate the maximum composition of additional solvents in a mixed solvent, and a system using same.

First claim

The invention claimed is:

1. A method of producing a mixed solvent for minimizing an amount of a single solvent, wherein in a target substance to be dissolved, a single solvent for dissolving the target substance, and a mixed solvent comprising the single solvent and an additional solvent, the mixed solvent that is used to dissolve the target substance contains the single solvent in a minimum amount, the method comprising:
a) calculating, by a first module, a Hansen solubility parameter (HSP) of a mixed solvent prepared by adding a single solvent with an additional solvent depending on an increase in wt % of the additional solvent of the mixed solvent;
b) calculating, by a second module, an HSP difference (HSP-Diff) between HSP of the mixed solvent calculated in a) and HSP of a target substance to be dissolved in the single solvent;
c) forming, by a graph determining module, a two-dimensional graph of HSP-Diff depending on an increase in wt % of the additional solvent of the mixed solvent; and
d) determining, by a maximum value determination module, a maximum value (MAX) of wt % of the additional solvent such that HSP-Diff depending on the increase in wt % of the additional solvent of the mixed solvent is uniformly maintained within a deviation of 20% or less relative to HSP-Diff at 0 wt % of the additional amount in the graph formed in c); and
e) mixing the single solvent with the additional solvent in an amount equal to or less than the maximum value (MAX) of wt % of the additional solvent to produce the mixed solvent.

2. The method of claim 1 , wherein the HSP in a) is HSP=(δD, δP, δH) and δTot, wherein δD is a nonpolar solubility parameter owing to dispersion interactions, δP is a polar solubility parameter owing to permanent dipole-permanent dipole interactions, δH is a hydrogen bond solubility parameter, and δTot is a magnitude of the HSP vector.

3. The method of claim 1 , wherein the additional solvent is contained in an amount of 0˜60 wt % based on a total weight of the mixed solvent.

4. The method of claim 1 , wherein the HSP-Diff in b) is calculated using Equation 1 below:
HSP-Diff( A,B+C )=(α1 x|δD ( A )−δ D ( B+C )| β +α2 x|δP ( A )−δ P ( B+C )| β +α3 x|δH ( A )−δ H ( B+C )| β ) γ   [Equation 1]

wherein A is a target substance to be dissolved, B+C is a mixed solvent comprising a single solvent and an additional solvent, α 1 , α 2 , and α 3 are real numbers greater than zero, β is a real number greater than zero, and γ is a real number excluding zero.

5. The method of claim 4 , wherein α 1 is a real number of 0.5˜4.5, α 2 is a real number of 0.5˜3, α 3 is a real number of 0.5˜2.5, β is a real number of 1.0˜2.5, and γ is a real number of −2.5˜−0.1 or 0.1˜2.5.

6. The method of claim 1 , wherein the graph in c) shows an x-axis for an amount of the additional solvent and a y-axis for HSP-Diff calculated in b).

7. The method of claim 1 , wherein in d), the MAX of wt % of the additional solvent such that HSP-Diff is uniformly maintained within a deviation of 20% or less relative to HSP-Diff at 0 wt % of the additional amount is 10 wt % or more.

Assignees

• Lg Chemical Ltd

Inventors

• Lee Seungyup
• Cho Hyesung
• Song Changik

Classifications

• G06F17/10 Primary

  Complex mathematical operations {(function generation by table look-up G06F1/03; evaluation of elementary functions by calculation G06F7/544)} · CPC title

• G06F19/70

  Physics · mapped topic

• G06F19/704 Primary

  Physics · mapped topic

• G16C20/30 Primary

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

• C07B61/00 Primary

  Other general methods · CPC title