Can we design metal organic framework, layered double hydroxide using LAMMPS? How?

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    $\begingroup$ Hi, welcome. You might need to give some additional details about what exactly you would like to do. Temp and pressure is pretty standard I think for these simulations and pH can be simulated to some degree as well I think. But what exactly do you want to model at these conditions. $\endgroup$ – Tristan Maxson Oct 12 at 17:43
  • $\begingroup$ hello Tristan, actually, I want to sythesize metal organic framework or such materials, i want to ask if i put two to three chemicals in the simulation and allow it to incubate under certain temperature/pressure/catalyst, will the reaction proceed? Will I be able to see if the reaction is happening or not? Will I be able to see the synthesis of metal organic framework in in-silico mode? $\endgroup$ – Abhishek Ajmani Oct 20 at 10:04
  • $\begingroup$ You may need to narrow your scope. I fear that the simulation of synthesis may be way too slow to investigate and will require the formation of bonds which may be difficult by my understanding of LAMMPS (which to be fair is nearly nothing). $\endgroup$ – Tristan Maxson Oct 20 at 15:01

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