Post by account_disabled on Aug 30, 2023 4:53:45 GMT -5
The SBMOF-1 was found to be the best among other MOFs in terms of Xenon loading capacity. This is in fact a rare example of computationally inspired material discovery.
RG: What can it tell you that experiments can’t? Thallapally: There are quite lot of MOFs (20,000) reported in scientific literature so it would be very difficult to screen all the materials experimentally. Molecular simulation could help to screen quickly and predict which MOF material is the best based on its pore size and functionalities.
RG: Did you experience any difficulties in making this Switzerland Mobile Number List material in the lab? Anything that the computer model missed? Thallapally: Initially we and the Lawrence Berkeley National Laboratory (LBNL) were working on this material independently.
However, LBNL was focused on modelling and published a paper indicating this material as the best among the many materials that they have screened.
Based on our experimental result, we felt that was incorrect and contacted Maciek and Berend (now collaborators) to share our results and discuss why our modelling and experiments did not match.
Typically, when experiments are performed on these materials, chemists activate the material at high temperatures (300 degrees C) to remove any solvent molecules.
To test if this activation made any difference, we performed the activation again at lower temperatures (100 degrees C) and repeated the experiments, ultimately reaching the exact same results as our collaborators.
RG: What can it tell you that experiments can’t? Thallapally: There are quite lot of MOFs (20,000) reported in scientific literature so it would be very difficult to screen all the materials experimentally. Molecular simulation could help to screen quickly and predict which MOF material is the best based on its pore size and functionalities.
RG: Did you experience any difficulties in making this Switzerland Mobile Number List material in the lab? Anything that the computer model missed? Thallapally: Initially we and the Lawrence Berkeley National Laboratory (LBNL) were working on this material independently.
However, LBNL was focused on modelling and published a paper indicating this material as the best among the many materials that they have screened.
Based on our experimental result, we felt that was incorrect and contacted Maciek and Berend (now collaborators) to share our results and discuss why our modelling and experiments did not match.
Typically, when experiments are performed on these materials, chemists activate the material at high temperatures (300 degrees C) to remove any solvent molecules.
To test if this activation made any difference, we performed the activation again at lower temperatures (100 degrees C) and repeated the experiments, ultimately reaching the exact same results as our collaborators.