40 citations · 141 across the 15 of their papers we have counts for
15 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, Léna Triestram, Dune André +2
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…
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…
Phase Diagram of ZIF-4 Computed via Well-tempered Metadynamics
Emilio Mendez, Rocio Semino
Well-tempered metadynamics simulations are employed to explore the phase diagram of ZIF-4, a porous crystalline metal-organic framework of industrial relevance. Despite the vast am…
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…
Microscopic Mechanism of the Thermal Amorphization of ZIF-4 and Melting of ZIF-zni Revealed via Molecular Dynamics and Machine Learning Techniques
Emilio Mendez, Rocio Semino
We investigate the microscopic mechanism of the thermally induced ambient pressure ordered-disordered phase transitions of two zeolitic imidazolate frameworks of formula Zn(CH$…
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-…
Ranking the Synthesizability of Hypothetical Zeolites with the Sorting Hat
Benjamin A. Helfrecht, Giovanni Pireddu, Rocio Semino +2
Zeolites are nanoporous alumino-silicate frameworks widely used as catalysts and adsorbents. Even though millions of distinct siliceous networks can be generated by computer-aided…
A New Kind of Atlas of Zeolite Building Blocks
Benjamin A. Helfrecht, Rocio Semino, Giovanni Pireddu +2
We have analysed structural motifs in the Deem database of hypothetical zeolites, to investigate whether the structural diversity found in this database can be well-represented by…