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Can someone with more knowledge of Chemistry enlighten me why chemistry experimentation isn't the killer app for the Metaverse, at least for low-order reactions

by cellis 4y ago

Can someone with more knowledge of Chemistry enlighten me why chemistry experimentation isn't the killer app for the Metaverse, at least for low-order reactions? I know the e.g. protein folding class of problems are prohibitively computationally expensive, but surely there's some low hanging fruit?

photochemsyn 4y ago
If you're talking about computational modeling of chemical reactions, for example getting a computer to figure out a novel low-cost synthesis route for an important molecule, well... This becomes incredibly complicated very quickly. It's generally more likely to get a result using the traditional experimental methods, with some exceptions for very small molecules perhaps. The field of physical inorganic/organic chemistry is one of the more difficult ones to build accurate models for. A first step is to calculate the electronic structure of products, reactants, possible intermediaries, and this blows up fast for even moderately complex molecules. A lot of work has been done with simpler systems like 2 H2O -> 2 H2 + O2 but even that's ridiculously complicated, as you have to model the catalyst and the surrounding environment as well, and then get the kinetic model right. The computational power required is on the supercomputer scale, and the level of background knowledge required is pretty high to even start to implement something like that, for a taste see: https://h2awsm.org/capabilities/dft-and-ab-initio-calculations-water-splitting-including-real-time-time-dependent https://h2awsm.org/capabilities/dft-and-ab-initio-calculatio... This is an area where quantum computers may have applications (2021): https://www.energy.gov/science/ascr/articles/quantum-computing-enables-unprecedented-materials-science-simulations https://www.energy.gov/science/ascr/articles/quantum-computi...

by cellis 4y ago

photochemsyn 4y ago

If you're talking about computational modeling of chemical reactions, for example getting a computer to figure out a novel low-cost synthesis route for an important molecule, well... This becomes incredibly complicated very quickly. It's generally more likely to get a result using the traditional experimental methods, with some exceptions for very small molecules perhaps. The field of physical inorganic/organic chemistry is one of the more difficult ones to build accurate models for. A first step is to calculate the electronic structure of products, reactants, possible intermediaries, and this blows up fast for even moderately complex molecules. A lot of work has been done with simpler systems like 2 H2O -> 2 H2 + O2 but even that's ridiculously complicated, as you have to model the catalyst and the surrounding environment as well, and then get the kinetic model right. The computational power required is on the supercomputer scale, and the level of background knowledge required is pretty high to even start to implement something like that, for a taste see: https://h2awsm.org/capabilities/dft-and-ab-initio-calculations-water-splitting-including-real-time-time-dependent https://h2awsm.org/capabilities/dft-and-ab-initio-calculatio... This is an area where quantum computers may have applications (2021): https://www.energy.gov/science/ascr/articles/quantum-computing-enables-unprecedented-materials-science-simulations https://www.energy.gov/science/ascr/articles/quantum-computi...