Zobrazeno 1 - 10
of 136
pro vyhledávání: '"Semino, Rocio"'
Autor:
Méndez, Emilio, Semino, Rocio
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. However, the mechanisms and thermodynamics associated to MOF self-assembly
Externí odkaz:
http://arxiv.org/abs/2411.04884
Autor:
Alvares, Cecilia M. S., Semino, Rocio
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 this work, a hybrid MARTINI/Force Matching (FM) force field was develop
Externí odkaz:
http://arxiv.org/abs/2410.14708
Autor:
Mendez, Emilio, Semino, Rocio
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 amount of experimental efforts, the phase diagram that includes ZIF-4 an
Externí odkaz:
http://arxiv.org/abs/2407.13354
Autor:
Alvares, Cecilia M. S., Semino, Rocio
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 lack of adequate CG force fields. In this work, we present Iterative Bo
Externí odkaz:
http://arxiv.org/abs/2312.05192
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 describe structure, lattice parameters, thermal expansion, elastic constants
Externí odkaz:
http://arxiv.org/abs/2302.04263
Autor:
Alavi, Saman, Bove, Livia E., English, Niall J., Jiang, Donglin, Semino, Rocio, Sum, Amadeu K.
Publikováno v:
Journal of Chemical Physics; 11/28/2024, Vol. 161 Issue 20, p1-4, 4p
Publikováno v:
J. Chem. Phys. 157, 184502 (2022)
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-organic framework ZIF-8. To do so, we developed and validated a force
Externí odkaz:
http://arxiv.org/abs/2206.14765
Autor:
Helfrecht, Benjamin A., Pireddu, Giovanni, Semino, Rocio, Auerbach, Scott M., Ceriotti, Michele
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 searches, no new hypothetical framework has yet been synthesized. The
Externí odkaz:
http://arxiv.org/abs/2110.13764
Autor:
Helfrecht, Benjamin A., Semino, Rocio, Pireddu, Giovanni, Auerbach, Scott M., Ceriotti, Michele
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 classical descriptors such as distances, angles, and ring sizes, or wh
Externí odkaz:
http://arxiv.org/abs/1907.03517
Autor:
Alvares, Cecilia M. S., Semino, Rocio
Publikováno v:
Journal of Chemical Physics; 3/7/2024, Vol. 160 Issue 9, p1-11, 11p