Dear ResearchGate Community, I am currently working on simulating the zeolite (MFI, FER, TON) structure using GROMACS, but I am facing challenges in finding the appropriate force field parameters for bonded and non-bonded interactions. As I delve into studying the intricacies of zeolite behavior, having accurate force field parameters is crucial for the success of my simulations. If any of you have experience or access to the necessary bonded and non-bonded parameters required for simulating zeolite structures in GROMACS, I would greatly appreciate your assistance. Any help or insights you can provide would be immensely beneficial to my work. Thank you in advance for your support and collaboration. Thanks
Organic inorganic hybrid zeolite structures with methylene groups can be simulated using GROMACS and appropriate force field parameters for bonded and non-bonded interactions. MFI-type zeolite-specific force fields can be used to simulate adsorption in other zeolite types, including FER-, TON-, MTW-, and DON-type zeolites. Morphology-dependent MFI-type intergrowth structures in zeolite crystals lead to distinct internal and external molecular diffusion barriers, with barriers originating from mismatches in structure and pore alignment.
The task for computer modeling of zeolite structures with embedded metal ions raises the problem of the choice of the calculation method (force-field approach, semi-empirical or non-empirical quantum chemical methods, or density functional theory), as well as the problem of model choice (cluster models, embedding cluster models or periodical calculations). The formation of cationic positions of monovalent metal ions in zeolites are determined by distribution of aluminum through zeolite lattice. It is generally considered that there are preferential lattice sites for Al localization exist in a high-silica MFI zeolite structure, but the list of favored sites and the energies of Al stabilization depend strongly on the computational approach.
Generally, The force field approach accurately describes interatomic interactions within silicas, aluminophosphates, and zeolites, and is a valuable tool for modeling chemically complex zeolites, there are two main factors in the destabilization of cation position and increase of Lewis acidity " sterically hindrance of the cation adsorption due to structural peculiarities of the site and the decrease of adsorption interaction which could be associated with distant mutual siting of two aluminum charge-compensating ions in the zeolite lattice”.
Dear Ali F. Al-Shawabkeh
Thank you very much for your detailed answer. However, based on my idea, modeling of Zeolite material is more challenging than organic materials. This is the first time I am working on simulation of Zeolite materials and some issues must be considered for this purpose. I used different forcefields (e.g., OPLS, Gromos, ...) for the simulation of polyelectrolytes and I used forcefield databases and servers (e.g., Ligpargen, ATB, ...) for this purpose. However, These servers are not applicable for zeolite materials.
On the other hand, I could not find appropriate bonded and nonbonded parameters for the simulation of Zeolites in GROMACS. Therefore, I am looking for a server or paper in which I can find the proper parameters. If not, do I have to calculate parameters like Sigma, Epsilon, K, ... for my case of study?
Thanks again
Hi,
Have you tested the Interface FF? Fully compatible with GROMACS.
https://bionanostructures.com/interface-md/
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