> You could construct any number of 2D materials that exist quite happily because they're close to some local minima or other, or because of some quirk of the potential forcefields you use ... though useful, classical molecular dynamics is also quite dumb
I believe you're thinking of the state of simulation in the 1980s. There's been quite a bit of progress since then ;)
For my work, I'm using a new reactive forcefield that's based off of DFT calculations and has a very close energetic match with experiment. Another forcefield I have used is optimized for structure and almost exactly reproduced neutron spectra for a variety of hierarchical materials, including long-range order (and that was from model systems alone).
Also, QM-MM methods have recently become more popular with additional computational power, so the parts that have significant non-classical effects can be computed correctly without wasting computational power on the parts that aren't going to make a difference.
As with any tool, molecular dynamics works very well if you know the theory behind it and know what you can and can't use it for. Structural carbon simulations is one of the areas where a lot of good forcefields exist (AIREBO for instance).
I believe you're thinking of the state of simulation in the 1980s. There's been quite a bit of progress since then ;)
For my work, I'm using a new reactive forcefield that's based off of DFT calculations and has a very close energetic match with experiment. Another forcefield I have used is optimized for structure and almost exactly reproduced neutron spectra for a variety of hierarchical materials, including long-range order (and that was from model systems alone).
Also, QM-MM methods have recently become more popular with additional computational power, so the parts that have significant non-classical effects can be computed correctly without wasting computational power on the parts that aren't going to make a difference.
As with any tool, molecular dynamics works very well if you know the theory behind it and know what you can and can't use it for. Structural carbon simulations is one of the areas where a lot of good forcefields exist (AIREBO for instance).