🚀 The feature, motivation and pitch
The energy landscape for adsorption can be calculated by creating a grid on the unit cell with a given size dx (e.g. 0.1 Å), and at each point the molecule of interest can be inserted and rotated, randomly or sistematic covering all possibilities based on a fixed dθ, and the ensemble average configuration can be calculated as
$$
\langle U \rangle = \frac{\sum_i U_i e^{-U_i/k_BT}}{\sum_i e^{-U_i/k_BT}}
$$
where $k_B$ is the boltzman constant, $T$ is the desired temperature and $U_i$ is the adsorption energy for the $i$-th insertion.1
A few points need to be understood for the implementation:
- Is it possible to use the molecular symmetry to reduce the number of calculations?
- How to save the results in a way that it is easy analyze and visualize?
Alternatives
No response
Additional context
No response
🚀 The feature, motivation and pitch
The energy landscape for adsorption can be calculated by creating a grid on the unit cell with a given size dx (e.g. 0.1 Å), and at each point the molecule of interest can be inserted and rotated, randomly or sistematic covering all possibilities based on a fixed dθ, and the ensemble average configuration can be calculated as
where$k_B$ is the boltzman constant, $T$ is the desired temperature and $U_i$ is the adsorption energy for the $i$ -th insertion.1
A few points need to be understood for the implementation:
Alternatives
No response
Additional context
No response
Footnotes
SHARMA, Abhishek et al. CO 2 adsorption and separation in covalent organic frameworks with interlayer slipping. CrystEngComm, v. 19, n. 46, p. 6950-6963, 2017. ↩