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

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SUMMARY

The optimal graduate program for pursuing computational materials design and prediction is likely Materials Science Engineering, with a specific focus on Chemistry. This field integrates microscopic theories such as quantum mechanics and molecular thermodynamics with macroscopic properties like continuum mechanics. Students should consider narrowing their focus to specific applications, such as new optical designs, to enhance their research opportunities. Engaging in interdisciplinary studies that bridge mechanical engineering and materials science will provide a comprehensive foundation for this research area.

PREREQUISITES
  • Understanding of quantum mechanics
  • Knowledge of molecular thermodynamics
  • Familiarity with continuum mechanics
  • Experience in materials science research
NEXT STEPS
  • Research graduate programs in Materials Science Engineering with a focus on Chemistry
  • Explore specific applications of computational materials design in optics
  • Study advanced topics in molecular mechanics and modeling
  • Investigate interdisciplinary research opportunities between mechanical engineering and materials science
USEFUL FOR

Students and professionals in mechanical engineering, materials science, and chemical engineering who are interested in computational methods for designing and predicting material properties.

cytochrome
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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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