4 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…
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…
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…
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…