Useful Software for Chemistry Majors

For students majoring in chemistry, a cornucopia of useful software currently exists for common platforms, with functionality spanning across molecular modeling, hydrochemistry, reaction simulation, kinetic mechanism development and more.  The following tools are of potential usefulness to those in all stages of chemical education, from those completing undergraduate courses in chemistry and related fields, to graduate students and beyond.

Molecular Modeling – BKChem

BKChem is a free, cross-platform, 2D molecule editor and viewer.  Although it is developed on GNU/Linux, it is written in Python, and as such is essentially platform-independent–it has been successfully used on Windows and Mac OS X.  Major features include unlimited redo/undo capabilities in the editor, 2D and 3D aligning, scaling and rotation, support for simple vector graphics, and templates for drawing common structures.  BKChem notably also has support for user-written plugins, and users may create their own structure templates.  It imports and exports to a number of common file formats, a comprehensive list of which may be found on their site.

JchemPaint

JChemPaint is a free and open source 2D molecule viewer and editor.  JChemPaint is written in Java, and as such runs on Windows, Linux, Unix systems, and Mac OS X.  It is available as a standalone application, and the editor and viewer are available as separate applets for incorporation into web pages.  Molecular structure data may be imported and exported in plain-text formats with the editor applet and the application, which has all the functionality of the editor applet.  Like BKChem, JChemPaint is still in constant development and is being developed with the Chemistry Development Kit (CDK) open source Java library.  Full documentation, screenshots and download links may be found at the JChemPaint wiki.

Hydrochemistry – Aqion

Aqion is a Windows program which takes data gleaned from analysis of water samples and allows the user to perform various hydrochemical calculations such as pH, alkalinity, equilibria with mineral phases, redox reactions, etc.  Aqion can be used to check and validate the analysis of water samples, as well as perform theoretical analysis based on parameters entered manually by the user.  It is available free of charge as a standalone application which runs on Windows XP, Vista, and 7.  Since Aqion does not modify the Windows registry and is designed as a standalone application, it is possible to run Action entirely from a USB memory stick, which is a great potential convenience for students using shared computers with limited access rights.  A version with additional capabilities, Aqion PRO, is available for $29.

Kinetic Modeling  – Chemical WorkBench

Chemical WorkBench is a simulation tool for kinetic and thermodynamic modeling of chemical systems, developed and distributed by Kintech Lab.  Useful for kinetic mechanism development at the reactor scale, Chemical WorkBench contains integrated databases on thermodynamic and physical properties of various substances which enable the user to construct and manipulate reaction mechanisms.  Chemical WorkBench is available in full as well as in specific chemical processing, combustion, and plasma packages for specialized applications.

Article Courtesy by – Sparkalant