8 papers
Extending Hamiltonian-Adaptive Resolution Simulation to Interfaces: An Updated LAMMPS Implementation and Application to Porous Solids
Hari Haran Sudhakar, Alessandra Serva, Rocio Semino
Many natural phenomena involve processes that happen simultaneously at different characteristic length- and timescales. Typically, the region where the process of interest happens…
Systematic Study of Machine Learning Classification Algorithms of Zeolitic Imidazolate Framework Polymorphs
Emilio Méndez, Emilio Méndez, Léna Triestram +6
Zeolitic Imidazolate Frameworks (ZIFs) are a family of metal--organic frameworks that feature metal centers tetrahedrally linked to imidazole-based ligands and adopt zeolite-like t…
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…
Computer Simulation of the Growth of a Metal-Organic Framework Proto-crystal at Constant Chemical Potential
Sahar Andarzi Gargari, Emilio Méndez, Rocio Semino
Designing metal-organic frameworks (MOFs) synthesis protocols is currently largely driven by trial-and-error, since we lack fundamental understanding of the molecular level mechani…
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…