Welcome to Spead Online
This is Spead Online Website.
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