13 citations · 31 across the 6 of their papers we have counts for
6 papers
Reactive Coarse Grained Force Field for Metal-Organic Frameworks applied to Modeling ZIF-8 Self-Assembly
Sangita Mondal, Cecilia M. S. Alvares, Rocio Semino
Decoding the self-assembly mechanism of metal-organic frameworks is a crucial step in reducing trial-and-error tests in their synthesis protocols. Atomistic simulations have proven…
MARTINI-based force fields for predicting gas separation performances of MOF/polymer composites
Cecilia M. S. Alvares, Rocio Semino
MOF/polymer composites have been widely investigated in the past decade for gas separation applications. However, the impact of MOF nanoparticle morphology and size in gas separati…
A Set of Tutorials for the LAMMPS Simulation Package
Simon Gravelle, Cecilia M. S. Alvares, Jacob R. Gissinger +1
The availability of open-source molecular simulation software packages allows scientists and engineers to focus on running and analyzing simulations without having to write, parall…
Coarse grained modeling of a metal-organic framework/polymer composite and its gas adsorption at the nanoparticle level
Cecilia M. S. Alvares, Rocio Semino
Simulations have acted as a cornerstone to understand MOF/polymer interface structure, however, no molecular-level simulation has yet been performed at the nanoparticle scale. In t…
Force Matching and Iterative Boltzmann Inversion Coarse Grained Force Fields for ZIF-8
Cecilia M. S. Alvares, Rocio Semino
Despite the intense activity at the electronic and atomistic resolutions, coarse grained (CG) modeling of MOFs remains largely unexplored. One of the main reasons for this is the l…
Coarse Grained modeling of Zeolitic Imidazolate Framework-8 using MARTINI Force Fields
Cecilia M. S. Alvares, Guillaume Maurin, Rocio Semino
In this contribution, the well-known MARTINI particle-based coarse graining approach is tested for its ability to model the ZIF-8 metal-organic framework. Its capability to describ…