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Is there research in a topic such as this?

  1. Nov 17, 2012 #1
    I am wondering if there is such a subject as I am about to mention, I think it may be somewhere along the lines of computational fluid dynamics.

    Molecular/atomistic modeling of the components of a fluid to determine the flow properties of that fluid. This is a topic that would bridge the gaps between quantum mechanics and continuum mechanics in order to predict macroscopic properties of fluids from theoretical computation at the molecular scale of the components of a fluid.

    I know materials scientists incorporate molecular modeling of solid/crystal structures to determine the properties of a solid material. Is there a field that also applies these principles, except to fluids?

    Which field of studies this sort of thing? Materials science? Physics? Chemical engineering? It sounds like chemical engineering transport phenomena to me, thought I have not taken that class yet

    Thanks for your time
  2. jcsd
  3. Nov 17, 2012 #2
    What you are talking about here is molecular modelling, solving Newton's 2nd law of motion for a large array of closely spaced molecules, based on the binary potential function for the molecules. This is usually followed by a statistical analysis to get the averaged properties on a larger scale. Lots of modelling work in this area has been done by chemists. For fluids that are experiencing shear, say, the motion of the system boundaries on the large scale need to be specified. Look for books on statistical thermodynamics of fluids, and on molecular modelling. You need to take a course in statistical thermo if you are going to work in this area.
  4. Nov 18, 2012 #3
    If you are talking about electromagnetic properties, crystal properties etc and the link to quantum theory have you studied Bloch theory, Brilliouin theory, band theory, Debye theory and the theory of molecular orbitals in quantum mechanics?

    Alternatively are you talking about lattice dynamics and defects?

    For fluids look at plasma physics and magnetohydrodynamcs.

    go well
  5. Nov 18, 2012 #4
    This is a very active area in chemical engineering, particularly using molecular scale modeling to predict the for flow properties of polymer melts and solutions. About 10 years ago, they had a great review article in AIChE Journal discussing application of molecular modeling and statistical thermo to do these types of things. Look for articles by Stanley Sandler.

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