2 ms·

Sorry to have confused you. I used simplified language because this is not a site filled with chemists and I wanted to avoid confusing people.

westurner 4y ago
Is it a carbon sink organic compound? Does it offgas VOCs? HS chem was years ago. Does jsmol/pymol work in Jupiter notebooks? That probably doesn't at all model heat or other QFT or QG fields. Though this one probably doesn't require an understanding of how quantum chemistry is actually occurring (Q12 STEM), I found this for protyping, which "operates on abstract data structures allowing the formulation, combination, automatic differentiation and optimization of generalized objectives. Tequila can execute the underlying quantum expectation values on state of the art simulators as well as on real quantum devices." https://github.com/tequilahub/tequila#quantum-backends https://github.com/tequilahub/tequila#quantum-backends
- neltnerb 4y ago
  I'm not sure this is a useful framing. If the chemicals used to make an aerogel are carbon sinks, the aerogel will be as well unless the energy use is higher than the sunk carbon. If it's not biological, it's usually not a carbon sink. There are exceptions. And as for outgassing, in my experience any polymer that you do gas sampling over in a closed container will be show some offgassing of something. It's just the nature of solids to release vapor, if there is zero in the gas phase then there's a lot of entropic force to drive there to be at least one in the gas phase. Like, a huge entropic driving force. Everything outgasses. Whether there's a lot of outgassing depends on the chemicals that are broken down and the volatility and the temperature, I think this will almost always be low but measurable for long chain polymers, and modest for short chain and low density polymers (think how foam insulation smells when it gets heated in the sun if you've ever seen it). What is outgassed is definitely more important, so it really just is super case by case to do an actual safety analysis to compare them, and it would depend on the use conditions (temperature, sunlight, etc). I don't know anything about jsmol or pymol, I don't think a software suite is necessary here. These processes are pretty basic and you can just look up relative volatilities and breakdown products for a given case. You definitely don't want to try to simulate the thermal breakdown of a polymer (which you'd define statistically with potentially hundreds of thousands of atoms each) -- especially not quantum mechanically -- into the gas phase. There are a lot of opportunities for much more basic issues than software libraries; like how you model the gas around the solid surface and what the structure of the solid surface is. Does gas move due to outside flow? Does it also carry away heat? It's a hugely complex thing to actually calculate (and even for a few atoms QM simulations are horrific and easy to mess up) so instead I personally would just rely on the rules of thumb I talked about first and then look up actual data from bulk materials property measurements. I definitely wouldn't touch a simulation when real bulk property measurements are easily available.

westurner 4y ago

Is it a carbon sink organic compound? Does it offgas VOCs? HS chem was years ago. Does jsmol/pymol work in Jupiter notebooks? That probably doesn't at all model heat or other QFT or QG fields. Though this one probably doesn't require an understanding of how quantum chemistry is actually occurring (Q12 STEM), I found this for protyping, which "operates on abstract data structures allowing the formulation, combination, automatic differentiation and optimization of generalized objectives. Tequila can execute the underlying quantum expectation values on state of the art simulators as well as on real quantum devices." https://github.com/tequilahub/tequila#quantum-backends https://github.com/tequilahub/tequila#quantum-backends

neltnerb 4y ago
I'm not sure this is a useful framing. If the chemicals used to make an aerogel are carbon sinks, the aerogel will be as well unless the energy use is higher than the sunk carbon. If it's not biological, it's usually not a carbon sink. There are exceptions. And as for outgassing, in my experience any polymer that you do gas sampling over in a closed container will be show some offgassing of something. It's just the nature of solids to release vapor, if there is zero in the gas phase then there's a lot of entropic force to drive there to be at least one in the gas phase. Like, a huge entropic driving force. Everything outgasses. Whether there's a lot of outgassing depends on the chemicals that are broken down and the volatility and the temperature, I think this will almost always be low but measurable for long chain polymers, and modest for short chain and low density polymers (think how foam insulation smells when it gets heated in the sun if you've ever seen it). What is outgassed is definitely more important, so it really just is super case by case to do an actual safety analysis to compare them, and it would depend on the use conditions (temperature, sunlight, etc). I don't know anything about jsmol or pymol, I don't think a software suite is necessary here. These processes are pretty basic and you can just look up relative volatilities and breakdown products for a given case. You definitely don't want to try to simulate the thermal breakdown of a polymer (which you'd define statistically with potentially hundreds of thousands of atoms each) -- especially not quantum mechanically -- into the gas phase. There are a lot of opportunities for much more basic issues than software libraries; like how you model the gas around the solid surface and what the structure of the solid surface is. Does gas move due to outside flow? Does it also carry away heat? It's a hugely complex thing to actually calculate (and even for a few atoms QM simulations are horrific and easy to mess up) so instead I personally would just rely on the rules of thumb I talked about first and then look up actual data from bulk materials property measurements. I definitely wouldn't touch a simulation when real bulk property measurements are easily available.