40 citations · 141 across the 15 of their papers we have counts for
6 papers · 1 filter
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…
Unveiling ZIF-8 nucleation mechanisms through molecular simulation: role of temperature, solvent and reactant concentration
Sahar Andarzi Gargari, Rocio Semino
Synthesizing new metal-organic frameworks (MOFs) is a challenging task, as the size, morphology, polymorph and type and number of defects present on the synthesis product may depen…
Thermodynamic Insights into the Self-assembly of Zeolitic Imidazolate Frameworks from Computer Simulations
Emilio Méndez, Rocio Semino
New metal-organic frameworks (MOFs) are periodically synthesized all over the world due to the wide range of societally and environmentally relevant applications they possess. Howe…
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…
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…
Computer Simulation of the Early Stages of Self-Assembly and Thermal Decomposition of ZIF-8
Salvador R. G. Balestra, Rocio Semino
We employ all-atom well-tempered metadynamics simulations to study the mechanistic details of both the early stages of nucleation and crystal decomposition for the benchmark metal-…