PolyJen is a handy and accessible Java-based tool that is able to predict chain-growth polymerization reactions while minimizing expensive laboratory experimentation. More specifically, the program focuses on oxyalkylation, which refers to a more straightforward polymerization considering that alkenes can polymerize in a rather direct reaction using strong acids. The process is commonly used in the production of various polymers, like polyvinyl chloride, polyethylene and polypropylene.
The idea behind the tool is quite simple: you can just use this application to determine the results of mixing monomers with a specific initiator instead of constructing polymers in a laboratory and consuming chemicals and time, particularly carbonyl groups that usually need complex synthesis.
As previously mentioned, the tool can predict the chain-growth process. Therefore, the only extra step involved here is the addition of a monomer to the chain, a monomer that features an active center, either an ion or a free radical. The accuracy is not affected via the method, as the chain-growth involves linking molecules with double or triple carbon-carbon bonds. Since these identical molecules are unsaturated, it means that they incorporate extra internal bonds which can break and link up with the other monomers available, thus forming the chain.
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This free application is developed by SwissChem Technology and is available for all three operating systems (Android, iPhone and iPad). The application features a user-friendly interface that is easy to navigate. The main window displays the steps to guide you to the main process as well as the history list. On the other hand, the synthesis window makes it easy to upload a file or select a result from a previous run. If you wish to export the output data file, the list of built chains includes a “download” button.
All the parameters used in the application are readily available and editable, thereby making it quite easy to set everything up according to your preferences. As a side note, the default values are filled in from the popular optimization tool scipy.optimize, which is run in the background without any hassle.
The manual documents the whole process, which also includes the parameters you need to know. Indeed, there are quite a few options, including an entire library of monomers used in oxyalkylation. The monomers come in a total of twenty-five varieties, and although not all of them are easy to get in some places like Switzerland, most of them can be found on the store. You also have three types of materials to choose from, like initiators and chain-transfer agents, which can be added to your reaction. The interaction between monomers and additives is not something you need to worry about. The only thing you need to worry about is the reaction itself.
The applications that are compatible with this tool include both linear as well as star-branched polymers. However, the fact that it can forecast chain-growth polymerization is more useful with the former type of polymer. That is why it is recommended that you check the box that reads “predicted”, which is also available for this particular module.
The polymerization process in PolyJen is quite easy to put into practice, especially when you can just upload your file as is and proceed to the next step. The application is also free from any ads or pages, thereby leaving you free to focus on the main steps involved. The interface is so simple and intuitive that you can easily figure out what you need to do. Indeed, it features a “start” button, which is the most crucial step here.
The main window lets you browse the results of your run. From the history list, the results are kept for easy viewing and download. You can also download the raw data from the
This handy Java-based application focuses on oxygenated polymerization: polymers that are produced by reacting a carbon-based monomer, like vinyl acetate (VAV), acrylonitrile (AVA) or carbon monoxide (CO), with a metal carbonyl compound, such as methyl ethyl ketone (MEK) and acetic anhydride (GVA), among others. These molecules can then grow longer chains as a result of polycondensing reactions: polymers formed from a monomer react with another monomer. These processes include chain-growth, ring-growth, and crosslinking reactions: These reactions are distinct. The larger molecules contain rings composed of carbon-carbon double bonds, and they are called ring-growth polymers. The smaller molecules contain one or more carbonyl groups attached to a carbon chain, and they are called chain-growth polymers. The chain-growth reactions are initiated by the presence of an unsaturated center in the reactant molecules, such as a carbon double or triple bond, an active atom center, or a free radical.
Therefore, the idea of PolyJen is to simulate the experiments by adding a monomer to an active center in the polymer or monomer to add a chain in the mix. The factors that affect the process include the number of active centers in a molecule ( i. e. , the number of carbon bonds or free radicals in the molecule) and the diffusion of a monomer to the active center. This application also allows several combinations of the following factors: the number of carbonyl groups ( e. g. the number of gyrates and those in double and triple bonds or the total number of carbon-carbon pairs in
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⦁ The application is written in Java, using the BlueJ IDE.
⦁ You can build it by accessing the tutorial file that can be found in the main folder, which enables the application to be run. The folder also contains some example files.
⦁ The top-most Java Window opens up the file that runs the application.
⦁ The application is written in a simple, easy to follow manner, meaning that you’ll be able to develop an understanding on its algorithms without too much trouble.
⦁ To check how it works, take a look at the tutorial for details.
⦁ The default language is English. You can switch it via the Text Editor by going to the options available within the main Java Window.
⦁ One of the best features in the application is that it generates images depicting the formation of polymers when using variables in the input pane.
⦁ Each subsequent image after a certain number of repetitions can be done using the “Fade Out” option available in the menu bar.
⦁ There is a small delay between each image as the application utilizes Javascript on the page.
⦁ The application can be used to generate HTML code, which can be generated at any time.
⦁ This code can be accessed via the File Menu.
⦁ You can go back to the application using the home icon.
⦁ The application does not alter any input variables you input into the input pane.
⦁ The application generates an image of the polymerization based on the initial input.
⦁ The application uses a Double-Bracket Font, as shown in the tutorial, for convenience.
⦁ You can output the polymers by selecting one specific reaction from the list.
⦁ An additional image can be previewed.
⦁ When the input pane is emptied, an output pane displays the sum of all processes generated.
⦁ You can also click on the “Show/Hide” tab to view the results of each process individually.
⦁ The application’s interface displays the respective results for the polymers generated.
⦁ The individual results can also be downloaded into a text document.
The application provides the following features:
⦁ Predictability of every given polymerization process.
⦁ Minimizes the use of chemicals.
⦁
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The Main Window layout
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The application is divided into two main frames and one settings window.
Under the first one lies the main frame, which has all the outputs necessary to make calculations and simulations on a workstation. A single monomer is introduced in this window, which has a rectangular box where the main parameters are shown.
Above the main frame there is a menu, which consists of the following items:
* “1. Pack” -> This function works along the main frame and moves the monomer window below the window for editing.
* “2. Setup” -> This function runs the settings window and calculates the potential energy of the system.
* “3. Information” -> This function calculates the molar mass and degree of polymerization of the final polymer.
The second main frame has only the button “Run calculations”. After clicking the button, you can make up the monomer in the main frame.
After you finish clicking the button, the window for the results shows up, which contains two text fields and two buttons:
* “1. Polymer” -> This button opens another window for polymerization and editing.
* “2. Information” -> This button shows an information window which contains all the options you can choose for this run.
* “3. View polymer” -> This window shows the polymer that was calculated.
* “4. Edit polymer” -> This window opens the edit mode for the polymer, which has some information on the properties of the polymer.
This tool allows one to increase the usability and accessibility of PolyJen. Some of the new features include:
– polymerization window (configurable system size)
– option to choose the side groups of the polymer
– option to edit polymer properties
– calculation of molar mass
– calculation of degree of polymerization
– selection of the type of polymer
– calculation of the energy of the system
– calculation of the order of polymerization
– calculation of the number of reactions/polymer
– calculation of the number of atoms added to the polymer
– calculation of the change in the environment temperature
– calculation of number of cycles
– selection of additives (additives are optional)
– width of the reaction
– width of the main frame
– position of the main frame
– size of the main frame
NOTE: Note that to add an alcohol group to the system, you need to add the solvent with one carbon atom less.
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*Requires a 64-bit processor and operating system
*1024 MB RAM (minimum)
*1 GB free disk space (minimum)
1. Download & Install
2. Run the installer
3. Complete the installation
4. Mount
5. Run the Application
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