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Original Title: Appendix A3 Derivation of Blend Rule for Solubility Parameters 2014 Cleaning With Solvents

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| A3 |

Solubility Parameters

In this authors opinion the most technically correct blend

rule can be derived from Equation 2.3. The derived equation

is based solely on a balance of energy, as will be shown below.

It remains to be seen whether this rule is more useful in

practice.

Using Equation 2.3 for any single solvent, the total

dispersion, polar, or hydrogen bonding energy of a blend

is equal to the sum of these respective energies for each of

the components. That energy balance is stated as Equation

A3-1, for four components in a blend.

X

It represents the energy content associated with the

application of any single type of intermolecular force. The

units used in Equation A3-1 are those of energy.

To use Equation A3-1, one needs to know the amount

(molar quantity) of each component present in the blend,

and the value of the type of energy that is associated with

that component. Energies, of all types, are normally

polar, and hydrogen bonding), there are three identical

versions of Equation A3-1. The subscript any refers to

any one of the three types of cohesive energy (Box A3.2)d

disperse, polar, and hydrogen bonding. The number subscript refers to the component number. The left-hand term in

Equation A3-1 is any one of the three right-hand terms in

Equation 2.3.

In other words, there is only one blend rule for solubility

parameters. It may be used with any single solubility

parameter1.

components2.

in Equation 2.3) from any of the three types of

intermolecular force within the blend is the sum of the

energy associated with that type of intermolecular force

contributed by each blend component. There is no

more and no less cohesive energy of any type associated

1

The word any, used as a subscript, refers to any solubility parameter,

Hansen, Hildebrand, Hoy, etc.; or disperse, polar, or hydrogen bonding.

A3 1

P

dany fvi di g

Linear Blend rule

The linear blend rule (above) has been used successfully

for the past 40 years. It has the merit of simplicity3 and

perhaps the assumptions behind solubility parameters dont

warrant a more complex formula.

2

It is this authors belief that the linear blend rule was chosen on the

basis of two factors: (1) Simplicity of calculation when personal

computers and spreadsheets hadnt yet been invented, and (2) that the

form of the blend rule wasnt signicant when the values of the solubility

parameters were similar.

3

To combine the three solubility parameters, one uses Equation 2.6.

503

Appendix

A3

Cohesive energy, normally expressed as a volumetric density

as in Equation 2.5, is the energy needed to:

be of a single component or of a mixture of components;

Overcome all the intermolecular forces acting over the

distance of separation between molecules of the same or

different types; and

Essentially vaporize all the liquid molecules into the vapor

phase.

Cohesive energy includes the heat of vaporization, which is

not included in the energy accounting which allows

calculation of the heat of mixing.

Heat of mixing is that energy (enthalpy) which is required

to produce a solution. For most solvent mixtures, as well as

calories per gram-mole, or kilojoules per kilogram-mole:

by its mole fraction, mi.

The individual values of any type of cohesive energy are

represented by Eany i.

Equation A3-1, for four components, and energy associated with any type of intermolecular force, can be restated

as Equation A3-2.

X

Total Energyany blend m1 Eany 1 m2

Eany 2 m3 Eany 3

m4 Eany 4 .

A3 2

dany blend

dany blend

type of cohesive energy (Box A3.2).

The molar volume of a solvent blend is always taken

to be the algebraic sum of the molar volumes of the

individual blend components multiplied by the molar

amount of each present. This means one assumes that

there is no volume change on mixing. The assumption

is stated, for four or more blend components, as

Equation A3-4.

Vmblend v1 Vm1 v2 Vm2 v3 Vm3

v4 Vm4 .

A3 4

Combining Equations A3-4 and A3-2 into

Equation A3-3, one obtains Equation A3-5 (for a four or

more-component blend).

s

m1 Eany 1 m2 Eany 2 m3 Eany 3 m4 Eany 4 .

Vmblend

s

Total Energyany blend

Molar Volumeblend

sP

Eany blend

Vmblend

A3 3

2.2dthe denition of a solubility parameter. This is

504

(positive)dmeaning that heat is required to produce the

solution. In this case, the total energy of the system has

increased because energy was added.

Heat of mixing is an overall parameter which includes

all three intermolecular forces. When the Total (Hildebrand)

Solubility Parameter of a solvent exactly matches that of

another solvent or of a polymer, the heat of mixing is zero.

For a summary of the interactions between cohesive

energy, heat of mixing, and surface energy, see Gardon JL.

Critical Review of Concepts Common to Cohesive Energy

Surface Tension, Tensile Strength, Heat of Mixing, Interfacial

Tension, and Butt Joint Strength. Journal of Colloid and

Interface Science, 1977;59(3):582e596.

2

Total Energyany i Vmi dany i

A3 5

A3 6

for a single component. It can be restated as Equation A3-6

in terms of cohesive energy, and then combined with

Equation A3-5 to produce Equation A3-7.

dany blend

A3

Appendix

s

m1 Vm1 fd1 g2 m2 Vm2 fd2 g2 m3 Vm3 fd3 g2 m4 Vm4 fd4 g2 .

Vmblend

A3 7

vi ri

Mi

mi P v

ri

i

Mi

A2 6

A3-7:

Equation A2-6 from Appendix A2, and

Using the denition of molar volume from Appendix

A2, Table A2-1.

Vm

M

r

dany blend

Equation A3-8 can be simplied (fortunately), for a fourcomponent blend, to Equation A3-9, by performing algebraic manipulations (canceling the molecular weights and

densities) in each of the terms in the numerator and

recognizing that the two terms in the denominator are the

inverse of one another (both are the blend molar volume),

and so cancel.

The blend rule for any solubility parameter used in this

book is Equation A3-74.

q

X

A3 7 (or) A3 9

dany

vi di 2

The point of this Appendix is to recognize that the

HSP blend rule, Equation A3-9, is an energy summation (balance)dfor any of the three types of cohesive

u

v r

M

v 2 r2

M2

v 3 r3

M3

v 4 r4

M4

1

1

u

1

d1 2

d2 2

d3 2

d4 2

u

u

M1

r1

M2

r

M3

r3

M4

r4

2

u

t

P v i ri

P v i Mi

Mi

ri

A3 8

dany blend

X

v 1 d1 2 v 2 d2 2 v 3 d3 2

v4 d4 2 or Equation A2-7

for four components

forces.

A3 9

4

An answer to the question of whether or not the energy balance as

Equation A3-1 is valid for so-called ideal uids and non-ideal uids is

beyond the scope of this book.

505

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