Article,
Interactive 3D Phase Diagrams Using Jmol
J. Chem. Educ., (2009)
Abstract
Three-dimensional (3D) pVT phase diagrams for CO2 and H2O have been published previously in this Journal (1, 2) with discussion of the benefits of using 3D diagrams over the more common separate projections onto 2D planes. Such static 3D images suffer, though, from inherent limitations for detailed use, which may be overcome by the use of a virtual 3D representation that can be manipulated at will, for example, rotated, expanded to focus in a certain area, projected onto one of the three planes, labeled, and so forth.Prompted by this idea, we have developed a 3D representation of the data forming the above-mentioned diagrams, by using the new capabilities recently added to Jmol. Jmol (3?5) is Java-based open-source software for displaying molecular structures but has, in recent years, been greatly expanded to manage data in 3-coordinate orthogonal space, among other features. The phase diagrams presented here are an example of what can now be achieved with this tool. The Jmol applet permits placement of such interactive 3D graphs within a Web page, without separate browser plug-ins (other than the Java Virtual Machine), and so maximizes their accessibility by users.
