What Graduate Program is Best for Computational Materials Design and Prediction?

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The discussion centers on the desire to computationally design and predict the properties of materials by linking microscopic theories, such as quantum mechanics and molecular thermodynamics, to macroscopic properties like continuum mechanics. The goal is to establish theoretical and mathematical relationships that enable the rational design of materials for various applications, including electromagnetic, optical, mechanical, and thermodynamic properties. The participant, a third-year mechanical engineering student with research experience in molecular mechanics and materials science, seeks guidance on suitable graduate programs for further involvement in this research area. Suggestions point towards pursuing a degree in Materials Science, potentially with a focus on Chemistry or a related minor, while emphasizing the importance of narrowing down specific research interests for graduate studies.
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I want to computationally design and predict the properties of matter via relating the microscopic theories (quantum mechanics, molecular thermodynamics, etc..) to the macroscopic properties (continuum mechanics). I want to do this for all types of materials to design and predict electromagnetic, optical, mechanical, and thermodynamic properties. Basically, I want to theoretically and mathematically establish relationships between the atomic and molecular properties of matter to the macroscopic continuum properties, and then use those relationships to rationally design materials for whatever purpose.


I'm currently a 3rd year mechanical engineering student and I've doing molecular mechanics/modeling and materials science research for about a year in the chemical engineering department, but the professor always says that this is not traditional chemical engineering research.

I've seen many people in the materials science and mechanical engineering departments doing research on what I mentioned, but which graduate program is best suited for getting further involved in this type of research?
 
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Although I'm not an expert, it sounds like you're definitely talking about Materials Science, though that's a broad generalization. For your Masters or Ph.D, you may have to narrow that range a bit, say, focusing only on materials that have potential for new optics designs, or something like that. Materials Science Engineering with a focus on Chemistry, maybe. Or a minor in it. I don't know enough about graduate programs to narrow it to the name for you, but programs that sound like what I described may be options.

/newbie, amateur advice out!
 
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