Is there research in a topic such as this?

In summary, the conversation discusses the subject of molecular or atomistic modeling of fluids, which involves using theoretical computation at the molecular scale to predict macroscopic properties of fluids. This area bridges the gaps between quantum mechanics and continuum mechanics and is often studied by chemists. It also applies principles of materials science, specifically in understanding the properties of solid materials through molecular modeling. It is an active area in chemical engineering, with applications in predicting the flow properties of polymer melts and solutions. Some recommended areas of study for this topic include statistical thermodynamics, Bloch theory, Brilliouin theory, band theory, Debye theory, molecular orbitals in quantum mechanics, and lattice dynamics and defects.
  • #1
cytochrome
166
3
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
 
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  • #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.
 
  • #3
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?

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
 
  • #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.

Chet
 
  • #5
and expertise.

I can confirm that there is indeed research being conducted in the field of molecular/atomistic modeling of fluids. This area falls under the broader field of computational fluid dynamics, which uses numerical methods and algorithms to simulate and analyze fluid flow.

In particular, the use of molecular/atomistic modeling allows for a more detailed and accurate understanding of fluid flow at the molecular level, which can then be used to predict macroscopic properties of the fluid. This approach is often used in conjunction with experimental methods to validate the theoretical predictions.

The field of studies that focuses on this type of research is typically chemical engineering, specifically within the subfield of transport phenomena. However, it also involves concepts and techniques from materials science, physics, and other related fields.

I hope this helps to clarify your question and provide some insight into the research being conducted in this area. Thank you for your interest in this topic and for reaching out to a scientist for more information.
 

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