C-FUSION happen!

Will software be able to mimic a polymerisation reaction within a few seconds and provide you with information that will be difficult to obtain otherwise?

The answer is: yes, with C-Fusion. This -recently developed- tool will help you to design polymers, made by stepwise polymerisation reactions. It is able to create randomly chosen links between virtual particles located in a list. It was designed to give a large amount of information with a high reliability within a short time span.

A Monte Carlo based simulator is able to give reliable information about many different processes. A drawback of this type of simulators is that a large amount of data is produced. This makes looking for the relevant data very complicated. In C-Fusion all data that are produced are easy available and transportable to a spreadsheet. Moreover, within C-Fusion almost all results are displayed in detailed plots. They may contain distributions of Molecular weight, functional groups, and fragments. It is also possible to look at graphical representations of molecular backbones, development of the polydispersity and approaching of the gelpoint.

During a calculation period you will C-Fusion: the development of the molecular weight distribution, functionality, polydispersity, and average molecular weight in 4 plots that will be updated continuously. This feature will not only be useful within research projects but also for educational purposes.

C-Fusion can be extremely useful in case there is doubt if a product is compliant with the polymer definition. If the product is not compliant, it must be registered according to REACH legislation. C-Fusion has a feature that automatically determines whether the result of the simulation is compliant or not.

Compared to the current generation of simulators, some extra features are:

- detailed graphics to give a better notion,
- a way to detect unreacted material and oligomers,
- a feature to check the polymer definition,
- a backbone viewer to get an impression of the molecular structures,
- real time update of graphs during the simulation,
- an inviting and user friendly workspace,
- creation of reports in Excel workbook format,
- an easy way to get detailed control on the reactivity of your ingredients,
- ...

CONCEPT

• Creation and processing of chaos ("Monte Carlo" Simulation)
• The applied basic reaction scheme:

          P,Q organic groups; A,B reactive groups; C distillate, A< >B. (head tail reactions are not supported)

• Random collisions between reactive groups will create bonds.
• Very large statistical sample & a unique combination of statistics and probability

FEATURES

Software

• Supported platforms: Windows NT/2000/XP/Vista/7/8/10.

• Real time visualization and updating of mwd development during the simulation.

• Visualization of branched structures will give an increased understanding in the structure of polymer molecules that where created during the simulation.

• Very large statistical samples (>10 M) cause a unique combination of statistics and probability.

• Fast processing time  (~10 sec. for a 150K sample on a Pentium IV)

• The reactivity of each functional group can be adjusted.

• Supports any raw material of any functionality.

• Easy transfer of data to Excel.

• One does not need to have a high education in chemistry to understand and work with C-Fusion.

• C-Fusion is both reliable and validated (see below)

Chemistry

RELIABILITY

Among the several tests that were conducted, comparing a simulated molecular weight distribution with experimental data was one of the most obvious. 

The picture below gives an impression about how reliabile the output of C-Fusion is. A simulated molecular weight distribution was compared with the SEC results of a real synthesis based on the same recipe (though compensated for glycol losses) as used in the simulator. Where SEC only produces one distribution, the simulator produces both number and weight distribution.

Blue : SEC
Red : simulated Number distribution
Dotted blue : simulated Weight distribution