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From the perspective of physics, everything is made of atoms, ions, electrons, etc. Since we know the basic interaction between elementary particles, it might be possible to design customized materials or catalysts. But apparently, the real world is more complicated than just adding different interactions together, in condensed matter physics, it is well known that there are new patterns emerging as scaling up, for example, the quasiparticles and superconductor.
My questions are:

  1. What is the current view of designing customized materials or catalysts based on elementary laws of physics?
  2. From the perspective of ab initio calculation, maybe if we have a powerful supercomputer, we could use Numerical analysis to simulate the real material from the elementary law of physics of each atom. Currently, there is some research about using multi-scale modeling, which introduces some approximation at each level, but I don't see any research of designing materials with multi-scale modeling, is it useful on the subject of material design?
  3. I see a lot of research focusing on building a database of materials and trying to use machine learning techniques to find new patterns. Is this a hopeful way to deal with our dilemma?
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  • $\begingroup$ Please mention when you cross-post a question on different stack exchanges, especially if you've already received an answer. physics.stackexchange.com/q/692991/49107 $\endgroup$
    – Anyon
    Feb 7 at 0:49
  • $\begingroup$ Since it is asked/answered on another site and there are several distinct questions, I'm going to close this for now. I can reopen it once you narrow it down to a single specific question that you think can be addressed here. $\endgroup$
    – Tyberius
    Feb 7 at 2:10
  • $\begingroup$ @Tyberius, I think this question is about how to use ab initio calculation to deal with the material in reality instead of just some simple ideal model, the reason I put the question on physics stack exchange is that it might be helpful to know the views from physicists, but still, it is a material science problem. If I am not allowed to post the same question on different forums, I could delete the one on the physics stack exchange. All the three questions listed above are actually connected to each other, I think they should be kept. $\endgroup$
    – Jack
    Feb 7 at 2:50
  • $\begingroup$ It's generally discouraged to post the same question on multiple forums because it makes it difficult to tell if a question has been answered somewhere else. You don't necessarily have to delete the other version, but you should include a link to any other iterations of the question. I think the individual questions are related but definitely broad enough to be asked separately. To paraphrase, I see your questions as 1. Is it possible to design materials based on simulations? 2. Is multiscale modeling helpful for designing materials? 3. Can machine learning be used to discover new materials? $\endgroup$
    – Tyberius
    Feb 7 at 14:14
  • $\begingroup$ All of this somewhat depends on what you would consider to be a material and what sort of materials you are actually interested in. To me, a MOF, a Josephson junction, and a solar cell would all qualify and all of these have seen simulations and/or cheminformatics/machine learning done to discover or design new possible materials. The same could be said of 2D materials, quantum dots, and aerogels. So it would help to narrow down what you are interested in. $\endgroup$
    – Tyberius
    Feb 7 at 14:21

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