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**For solvents producing a ducing a “GOOD” & “OUT”
**

response (with a 1 being in column J) enter the

formula in column L.

Prior to the start of the optimization, as in Table

C2-1, no solvent is correctly positioned (because the

values of the ddisperse, dpolar, dhydrogen bonding, and RO

parameters are only guessed at and not yet

determined by optimization).

G. In column M, evaluate the “dfi” function for each solvent.

Insert the number 1 if there is a 1 in columns G or H

(as determined in step E above), meaning that the

solvent is properly positioned relative to the

position and size of the solubility sphere.

Insert the value from column K if there is a 1 in

column I (a “BAD” & “IN” response), or insert the

value from column K if there is a 1 in column J (a

“GOOD” & “OUT” response). Both are determined

in step F above.

H. Evaluate the overall desirability function (DF) for the

polymer/soil/solvent being tested through use of

Equation C1-4. This is the product of the individual

“dfi” values taken to the power of the reciprocal of the

number of solvents tested (41 in this example). It is the

number in red above column M.

I. Activate the optimization algorithms in the spreadsheet

to seek a value of 1 for the overall DF. They will do that

by separately and independently modifying the values

of the trial ddisperse, dpolar, dhydrogen bonding, and RO

parameters until the value of 1 for DF is reached, or

until it reaches a value of DF close to 1 which it cannot

improve to be closer to 1. One then takes those ﬁnal

“trial” values as being the outcome of the optimization

based on the provided experimental data.

Optimization details and outcome are shown in Table

C2-2 which should be compared with the starting information in Table C2-1.

**Note that in every case, the optimized value of RO
**

(5.390 MPa½) is greater than the value of RA

(column F) for the ﬁve solvents which were shown to

dissolve the PES polymer. This means that these

solvents are correctly positioned inside the solubility

sphere (all “GOOD” and “IN”).

And, in every case, the optimized value of RO (5.390

MPa½) is less than the value of RA (column F) for the 36

solvents which were shown not to dissolve the PES

polymer. This means that these solvents are correctly

positioned outside the solubility sphere (all “BAD” and

“OUT”).

**The optimized9 HSP values for PES polymer, which produce
**

a DF ¼ 1, are ddisperse ¼ 18.8135752121003, dpolar ¼

9

With the Quattro-Pro spreadsheet optimization function, the author

has found the following settings to provide superior results: Quadratic

estimates of subsequent trial values, central derivatives, and a conjugate

search routine for fertile regions in which to locate an optimum.

C2

Appendix

**11.2436835925914, dhydrogen bonding ¼ 7.86109904033407,
**

and RO ¼ 5.38982536111856 MPa½10.

The progress of the optimization can be seen in Figure

C2-3. Only the ﬁrst 20 iterations are shown for simplicity.

Note that the right-most values in Figure C2-3, the ﬁnal

optimized values for each parameter, are not those fully

determined at the 21st iteration.

Note also the substantial level of convergence obtained in

this case with eight or so iterations. The entire optimization

takes less than 1 to 5 seconds on a personal computer.

Corresponding to the two-dimensional idealized Figure

C2-1 (or Figure 2.42) is the two-dimensional data-based

Figure C2-411.

Because DF ¼ 1, all 41 solvents have been positioned

correctly relative to the three- dimensional solubility sphere12.

The green and orange lines in Figure C2-4 are the calculated

two-dimensional projections of the three- dimensional

periphery of the solubility sphere (columns I and J). They are

calculated from Equation 2.8, which is a quadratic equation

with two roots (the green and orange colored lines).

Occasionally, the starting values recommended here will

not produce an optimum with a DF value at or near 1. Then,

one must select new trial values by trial and error which are

somewhat remote from the starting values recommended

here. In this case the optimization routine has located a local

optimum rather than the desired global optima.

B.1 Spherical Reasoning

The dfi function, as Equation C1-3, is based on an arithmetical

difference of two distances in three-dimensional HSP space.

The difference is point-to-pointda straight line separation.

10

**Values reported in Chapter 5 of the reference of Endnote A for
**

ddisperse, dpolar, dhydrogen bonding, and RO are 19.6, 10.8, 9.2, and 6.2

respectively. The DF value is given as 0.999. The excess of digits reported

for each of the four parameters is not signiﬁcant. The values are printed

here to show the power of the optimization algorithms.

11

Figure C2-5 is plotted at the ddisperse value for the center of the

solubility sphere.

12

One might inquire why spherical geometry was chosen to represent

the coherence (or lack of it) between soils/polymers/solvents, and

solvents. Consider these three reasons: (1) There are three different HSP

values and a sphere incorporates three dimensions, (2) it's simple, easily

visualized, and communicated, and (3) the use of spherical geometry

generally works well enough.

Yet, Equation 2.8 is not that of a sphere; the number “4” would not

be present in the three-dimensional equation for the surface of a sphere.

So the actual geometry used in determination of HSP is not spherical, but

it is stated to be such.

Actually, there are numerous literature examples of ellipsoidal

geometry being used to describe the solubility “envelope” between

soluble/miscible, and not so. Dr. Hansen comments upon this point on

page 161 of Endnote A. Further, US Department of Energy Project

DE-FC26-98FT40323-036 was completed earlier in the last decade to

develop a visualization technique to examine various non-spherical

geometries as effective methods of characterizing solubility data

involving crude oil and derivatives.

Further, there is no a priori reason to assume that the shape of the

solubility “envelope” must be free of inﬂection points, where some

sectors of composition are more or less effective in incorporating all

materials into a solution.

573

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