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What you can do

   SPEADMD stands for Step Potentials for Equilibria And Discontinuous Molecular Dynamics.  This utility permits you to simulate a molecule of your choice and we will tell you the vapor pressure, density, self diffusivity, and equation of state parameters.  This information enables you to compute phase equilibria like VLE, LLE, and octanol-water partition coefficients using the CalcEos software (gozips.uakron.edu/~elliot1).  The self diffusivity is a fundamental transport property that can be used to infer other transport properties like viscosity or thermal conductivity.  (cf. Elliott et al., Asia-Pacific J. Chem. Eng., 2:257, 2007). 


How to do it...

   Generate an MDL.mol file representing your molecule. This can be accomplished in many ways. If you have ChemDraw or Chem3d, you can use that. If your molecule is listed at chemspider.com or webbook.nist.gov, you can simply download it. Also they can be created by using our Draw Mol File utility. Once you have the mol file, you simply submit it by selecting the Browse button on this screen. We will email you when your results are ready