Imagen de Portada

Unveiling ZIF-8 nucleation mechanisms through molecular simulation: role of temperature, solvent and reactant concentration

Fuente: arXiv

Guardado en:

Detalles Bibliográficos
Autores principales:	Gargari, Sahar Andarzi, Semino, Rocio
Formato:	Preprint
Publicado:	2025
Materias:	Chemical Physics
Acceso en línea:	Acceder al recurso
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

Computer Simulation of the Growth of a Metal-Organic Framework Proto-crystal at Constant Chemical Potential
por: Gargari, Sahar Andarzi, et al.
Publicado: (2025)

Reactive Coarse Grained Force Field for Metal-Organic Frameworks applied to Modeling ZIF-8 Self-Assembly
por: Mondal, Sangita, et al.
Publicado: (2026)

Thermodynamic Insights into the Self-assembly of Zeolitic Imidazolate Frameworks from Computer Simulations
por: Méndez, Emilio, et al.
Publicado: (2024)

MARTINI-based force fields for predicting gas separation performances of MOF/polymer composites
por: Alvares, Cecilia M. S., et al.
Publicado: (2025)

Machine Learning and Molecular Simulations Reveal Mechanisms of ZIFs Polymorph Selection
por: Méndez, Emilio, et al.
Publicado: (2026)

Partially reactive force field for the UiO-66 metal-organic framework
por: Nawani, Akanksha, et al.
Publicado: (2026)

Extending ring polymer molecular dynamics rate theory to reactions with non-separable reactants
por: Li, Chen, et al.
Publicado: (2025)

Coarse grained modeling of a metal-organic framework/polymer composite and its gas adsorption at the nanoparticle level
por: Alvares, Cecilia M. S., et al.
Publicado: (2024)

Molecular mechanism of heterogeneous ice nucleation on potassium feldspar
por: Zhou, Wanqi, et al.
Publicado: (2025)

Intermolecular Interactions between Polyethylene, Water, and Potential Antistatic and Slip Additives: a Molecular Dynamics Study
por: Cammarata, María del Mar, et al.
Publicado: (2025)

Different intermediate water cluster with distinct nucleation dynamics among mono layer ice nucleation
por: Zhao, Yuheng, et al.
Publicado: (2024)

Room-temperature decomposition of the ethaline deep eutectic solvent
por: Yang, Julia H., et al.
Publicado: (2024)

Ions at electrochemical interfaces: from explicit to implicit molecular solvent descriptions
por: Nair, Swetha, et al.
Publicado: (2025)

Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond
por: Takaba, Kenichiro, et al.
Publicado: (2023)

Metal-Organic Framework-Derived Sugarcoated Haws-like AgNWs/ZIF-8/Pd for Plasmon-Promoted Photocatalytic Hydrogenation
por: Li, Shuoren, et al.
Publicado: (2024)

Best practices for nonadiabatic molecular dynamics simulations
por: Prlj, Antonio, et al.
Publicado: (2025)

Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solvents
por: Williams, Nicholas J., et al.
Publicado: (2024)

The influence of solvent on surface adsorption and desorption
por: Farahvash, Ardavan, et al.
Publicado: (2024)

Atomic scale insights into NaCl nucleation in nanoconfined environments
por: Wang, Ruiyu, et al.
Publicado: (2024)

Permeation of hydrogen across graphdiyne: molecular dynamics vs. quantum simulations and role of membrane motion
por: Rodríguez, Mateo, et al.
Publicado: (2026)

Heterogeneous ice nucleation on model substrates
por: Camarillo, Miguel, et al.
Publicado: (2026)

Ionic environment-modulated nucleation and stability of multiscale nanodomains in surfactant-free microemulsions
por: Gao, Yawen, et al.
Publicado: (2025)

A novel non-adiabatic spin relaxation mechanism in molecular qubits
por: Shushkov, Philip
Publicado: (2024)

Non-Hermitian molecular dynamics simulations of exciton-polaritons in lossy cavities
por: Sokolovskii, Ilia, et al.
Publicado: (2023)

Unveiling a crystal's entropy of disorder via electron diffraction. A statistical mechanics approach
por: Liu, Dongxin, et al.
Publicado: (2024)

Modeling surface vibrations and their role in molecular adsorption: a generalized Langevin approach
por: Farahvash, Ardavan, et al.
Publicado: (2023)

Revealing the proton slingshot mechanism in solid acid electrolytes through machine learning molecular dynamics
por: Wang, Menghang, et al.
Publicado: (2025)

The seeding method: A test case for classical nucleation theory in small systems
por: Philippe, Thomas, et al.
Publicado: (2025)

Shifting sands of hardware and software in exascale quantum mechanical simulations
por: Shinde, Ravindra, et al.
Publicado: (2024)

Formally exact fluorescence spectroscopy simulations for mesoscale molecular aggregates with $N^0$ scaling
por: Gera, Tarun, et al.
Publicado: (2025)

Thermal conductivities of monolayer graphene oxide from machine learning molecular dynamics simulations
por: Zhang, Bohan, et al.
Publicado: (2025)

Accelerating molecular vibrational spectra simulations with a physically informed deep learning model
por: Chen, Yuzhuo, et al.
Publicado: (2024)

Minimizing state preparation times in pulse-level variational molecular simulations
por: Asthana, Ayush, et al.
Publicado: (2022)

Subspace methods for the simulation of molecular response properties on a quantum computer
por: Reinholdt, Peter, et al.
Publicado: (2024)

Machine Learning Interatomic Potentials: library for efficient training, model development and simulation of molecular systems
por: Brunken, Christoph, et al.
Publicado: (2025)

The use of open boundaries in stochastic hydrodynamic models of nucleation
por: Lutsko, James F.
Publicado: (2025)

Maximum entropy mediated liquid-to-solid nucleation and transition
por: Dammann, Lars, et al.
Publicado: (2024)

Extrapolating molecular dynamics simulations to zero time step and across thermodynamic space
por: Coshic, Kush, et al.
Publicado: (2026)

Induced charges in a Thomas-Fermi metal: insights from molecular simulations
por: Nair, Swetha, et al.
Publicado: (2024)

Nanobubble size controls gas hydrate nucleation in supercooled water
por: Kanaujiya, Ramkhelavan, et al.
Publicado: (2025)