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HSP Application note #19

Hansen Solubility Parameter (HSP) and Graphene


HSPiP Team Senior Developer, Dr. Hiroshi Yamamoto


The Nobel Prize in Physics 2010
Andre Geim, Konstantin Novoselov

"for groundbreaking experiments regarding the two-dimensional material graphene"

With this 1 month, this page access increase so much.
I know the reason now!

Today I read the news about IBM make new transistor with Graphene.
That transistor works 100GHz.

I am not so good at electronics device, and just very happy if computer works very fast.


from WikiPedia

HSP technology contribute to make graphene.

Hansen Solubility Parameters (HSP)

Hansen Solubility Parameters(HSP) were developed by Charles M. Hansen as a way of predicting if one material will dissolve in another and form a solution. They are based on the idea that "like dissolves like" where one molecule is defined as being 'like' another if it bonds to itself in a similar way.
Specifically, each molecule is given three Hansen parameters, each generally measured in MPa0.5:
dD:The energy from dispersion bonds between molecules
dP:The energy from dipolar intermolecular force between molecules
dH:The energy from hydrogen bonds between molecules.
These three parameters can be treated as Vector for a point in three dimensions also known as the Hansen space. The nearer two molecules HSP Vector are in this three dimensional space, the more likely they are to dissolve into each other.

What can perhaps be surprising is that one can assign HSP to so many different things. Gases like carbon dioxide, solids like carbon-60, sugar, and biological materials like human skin, depot fat, DNA, and even some proteins all have HSP. The list can be continued with drugs, polymers, plasticizers, and in fact any organic material and even many inorganic materials like salts. The only requirement for an experimental confirmation is that the material must behave differently in a sufficient number of test solvents upon contact.

Pirika JAVA Demo Applet calculate HSP. HSPLight is available here.
Please refer to e-Book of HSPiP if you want know more about HSP.
About the Power Tools that handle HSP more effectively.

At the very beginning, graphene was made by sticky tape and graphite.
Now, Dr. Coleman discover solvents with using HSP.
He wrote paper, so please refer that paper how to use HSP for this research.
(At that time, we rebuild Y-MB parameters for PAHs. please refer to this article)

In HSPiP e-Boook, there are 2 chapters of Carbon family.
One is bitumen and one is nano carbons.
Please refer to the e-Book if you are interested in that subject.

With this article, I refer to Carbon Nano Tube(CNT).
I read one article that said "CNT is very easily solve to PBI".

They said CNT is very easily solve Pyrene, porphyrin, DNA, aromatic poly amide.

I am very interested in this article and start calculation.

from WikiPedia

I calculate HSP of PBI.
Hansen solubility Parameter(HSP) use 3 parameters.
dD(dispersion term)
dP(polarity term)
dH(Hydrogen bonding term)
And treat [dD, dP, dH] as vector.
Basic concept of HSP is similar HSP vector solve each other.

HSP Distance

To calculate the distance (Ra) between Hansen parameters in Hansen space the following formula is used:

HSP distance(Ra)={4*(dD1-dD2)2 + (dP1-dP2)2 +(dH1-dH2)2 }0.5


If you draw molecule with some depict software which support Smiles notation, you can get smiles. At that time, set the repeat end with dummy atom X.(If can not handle X, put Iodide(I) and replace after copy)

Smiles(Simplified Molecular Input Line Entry Syntax)

SMILES is a string obtained by printing the symbol nodes encountered in a depth-first tree traversal of a chemical graph.
"Organic subset" of B, C, N, O, P, S, F, Cl, Br, and I, brackets can be omitted.
Branches are described with parentheses, as in CCC(=O)O for propionic acid
Double and triple bonds are represented by the symbols '=' and '#'
Ring closure labels are used to indicate connectivity between non-adjacent atoms in the SMILES

Pirika JAVA Demo Applet getting Smiles. Draw2Smiles is available here.
Now we have Power Tool "Draw 2 Smiles", GUI HTML5 software on HSPiP ver. 4.

Paste that smiles and put Y-MB button.

Y-MB Properties Estimation

Y-MB break Smiles into correspponding Functional Groups and Estimate various Properties. These estimation schemes are come from Pirika technologies.

Pirika JAVA Demo Applet calculate Properties. PirikaLight is available here.
Now we have Power Tool "Y-Predict", GUI HTML5 software on HSPiP ver. 4.

Program automatically break molecule into functional groups, and calculate HSP.
HSP for PBI become [21.5, 6.8, 8.3].

Hansen Sphere

To determine if the parameters of two molecules (usually a solvent and a polymer) are within range a value called interaction radius (R0) is given to the substance being dissolved. This value determines the radius of the sphere in Hansen space and its center is the three Hansen parameters.

From version 3.1.X, Double Spheres function is available.

Pirika provide JAVA 3D Demo Applet to browse the Sphere(s).
The HTML5 Sphere Viewer examples are available here.
Now we have Power Tool "Sphere Viewer", GUI HTML5 software on HSPiP ver. 4.


This polymer is known to dissolve DMAc[16.8, 11.5, 10.2], NMP[18, 12.3, 7.2].
For me, this polymer seems relatively polar polymer, so it is very strange CNT is solve to this polymer.

CNT is solve to Pyrene[22.8, 4.2, 1.7].
This solvent have very small dH value (non polar)

Please refer to Polycyclic aromatic hydrocarbons (PAHs) GC and HPLC analysis.

In HSPiP e-book, HSP of SWNT is determined as [19.4, 6.0, 4.5].
And most good solvent is Dichlorobenzene/Benzaldehyde (50v/50v).

From these result, different from graphene, CNT have curved aromatic structure and it lead to produce dH term, I think.

So I use search polymer command with range,
dD 19-22
dP 5-8
dH 3-7

I got 39 kind of polymers.
I show you several polymers.

These polymers may easily solve CNT.
If you try, please let me know the result.

If you want to design binder of graphene, please try with HSPiP!

HSPiP(Hansen Solubility Parameters in Practice)

The first edition of HSPiP that appeared in November, 2008, greatly enhanced the usefulness of the Hansen solubility parameters (HSP).

The HSP values of over 1200++ chemicals and 500 polymers are provided in convenient electronic format and have been revised and updated using the latest data sources in the second edition (March, 2009).

A third edition of the HSPiP appeared in March, 2010. There are now 10,000 compounds in the HSP file which also includes data on density, melting point, boiling point, critical parameters, Antoine constants and much more. The user is able to carry out many different sorts of optimisations of solubility, evaporation, diffusion, adhesion, create their own datasets (automatically if required) and explore the huge range of applications for HSP in coatings, paints, nanoparticles, cosmetics, pharma, organic photovoltaics and much more.

The 3rd Edition v3.1 was released on 12 December 2010. Current users can upgrade free (now v3.1.09) by downloading the latest .msi installer from http://hansen-solubility.com


For C60, please refer to this article.


Drag=Rotate, Drag+Shift=Larger/Smaller, Drag+Alt or Command(Window key)=Translate.

If you are using HTML5 enable browser such as Chrome, Safari or FireFox (IE9 is out of support), you will see the Canvas. If you pick solvent, solvent name will appear.



You will get C60 solubility to drawing solvents. If you want to know how to draw molecules, please refer to Power Tools applications.

Actually what I am interested in C60 is Sony's patent.
They use modified C60 as electrolyte materials for fuel cell.

HSP of modified C60 and search best fit of polymer, you can research with HSPiP.
Is it interesting?

This result is not official HSPiP.
I used the developer version.
Calculation result and search result may differ with HSPiP.