2023
Barcelos, Ingrid D.; de Oliveira, Raphaela; Schleder, Gabriel R.; Matos, Matheus J. S.; Longuinhos, Raphael; Ribeiro-Soares, Jenaina; Barboza, Ana Paula M.; Prado, Mariana C.; Pinto, Elisângela S.; Gobato, Yara Galvão; Chacham, Hélio; Neves, Bernardo R. A.; Cadore, Alisson R.
Phyllosilicates as earth-abundant layered materials for electronics and optoelectronics: Prospects and challenges in their ultrathin limit Journal Article
Em: vol. 134, não 9, 2023, ISSN: 1089-7550.
@article{Barcelos2023,
title = {Phyllosilicates as earth-abundant layered materials for electronics and optoelectronics: Prospects and challenges in their ultrathin limit},
author = {Ingrid D. Barcelos and Raphaela de Oliveira and Gabriel R. Schleder and Matheus J. S. Matos and Raphael Longuinhos and Jenaina Ribeiro-Soares and Ana Paula M. Barboza and Mariana C. Prado and Elisângela S. Pinto and Yara Galvão Gobato and Hélio Chacham and Bernardo R. A. Neves and Alisson R. Cadore},
doi = {10.1063/5.0161736},
issn = {1089-7550},
year = {2023},
date = {2023-09-07},
volume = {134},
number = {9},
publisher = {AIP Publishing},
abstract = {Phyllosilicate minerals are an emerging class of naturally occurring layered insulators with large bandgap energy that have gained attention from the scientific community. This class of lamellar materials has been recently explored at the ultrathin two-dimensional level due to their specific mechanical, electrical, magnetic, and optoelectronic properties, which are crucial for engineering novel devices (including heterostructures). Due to these properties, phyllosilicate minerals can be considered promising low-cost nanomaterials for future applications. In this Perspective article, we will present relevant features of these materials for their use in potential 2D-based electronic and optoelectronic applications, also discussing some of the major challenges in working with them.},
keywords = {General Physics and Astronomy},
pubstate = {published},
tppubtype = {article}
}
Phyllosilicate minerals are an emerging class of naturally occurring layered insulators with large bandgap energy that have gained attention from the scientific community. This class of lamellar materials has been recently explored at the ultrathin two-dimensional level due to their specific mechanical, electrical, magnetic, and optoelectronic properties, which are crucial for engineering novel devices (including heterostructures). Due to these properties, phyllosilicate minerals can be considered promising low-cost nanomaterials for future applications. In this Perspective article, we will present relevant features of these materials for their use in potential 2D-based electronic and optoelectronic applications, also discussing some of the major challenges in working with them.
Mendonça, Bruno H. S.; Moraes, Elizane E.; Batista, Ronaldo J. C.; Oliveira, Alan B.; Barbosa, Marcia C.; Chacham, Hélio
Water Diffusion in Carbon Nanotubes for Rigid and Flexible Models Journal Article
Em: The Journal of Physical Chemistry C, vol. 127, não 20, pp. 9769-9778, 2023.
@article{doi:10.1021/acs.jpcc.3c00490,
title = {Water Diffusion in Carbon Nanotubes for Rigid and Flexible Models},
author = {Bruno H. S. Mendonça and Elizane E. Moraes and Ronaldo J. C. Batista and Alan B. Oliveira and Marcia C. Barbosa and Hélio Chacham},
url = {https://doi.org/10.1021/acs.jpcc.3c00490},
doi = {10.1021/acs.jpcc.3c00490},
year = {2023},
date = {2023-01-01},
journal = {The Journal of Physical Chemistry C},
volume = {127},
number = {20},
pages = {9769-9778},
abstract = {We compared the diffusion of water confined in armchair and zigzag carbon nanotubes for rigid and flexible water models. Using one rigid model, TIP4P/2005, and two flexible models, SPC/Fw and SPC/FH, we found that the number of the hydrogen bonds that water forms depends on the structure of the nanotube, directly affecting the diffusion of water. The simulation results reveal that, due to the hydrophobic nature of carbon nanotubes and the degrees of freedom imposed by the water force fields, water molecules tend to avoid the surface of the carbon nanotube. This junction of variables plays a central role in the diffusion of water, mainly in narrow and/or deformed nanotubes, governing the mobility of confined water in a nontrivial way, where the greater the degree of freedom of the water force field, the smaller mobility it will have in confinement as we limit the competition between area and volume and it no longer plays the unique role in changing water diffusivity.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
We compared the diffusion of water confined in armchair and zigzag carbon nanotubes for rigid and flexible water models. Using one rigid model, TIP4P/2005, and two flexible models, SPC/Fw and SPC/FH, we found that the number of the hydrogen bonds that water forms depends on the structure of the nanotube, directly affecting the diffusion of water. The simulation results reveal that, due to the hydrophobic nature of carbon nanotubes and the degrees of freedom imposed by the water force fields, water molecules tend to avoid the surface of the carbon nanotube. This junction of variables plays a central role in the diffusion of water, mainly in narrow and/or deformed nanotubes, governing the mobility of confined water in a nontrivial way, where the greater the degree of freedom of the water force field, the smaller mobility it will have in confinement as we limit the competition between area and volume and it no longer plays the unique role in changing water diffusivity.
Mendonça, Bruno H. S.; Moraes, Elizane E.; Kirch, Alexsandro; Batista, Ronaldo J. C.; Oliveira, Alan B.; Barbosa, Marcia C.; Chacham, Hélio
Flow through deformed carbon nanotubes predicted by rigid and flexible water models Working paper
2023.
@workingpaper{mendonça2023flow,
title = {Flow through deformed carbon nanotubes predicted by rigid and flexible water models},
author = {Bruno H. S. Mendonça and Elizane E. Moraes and Alexsandro Kirch and Ronaldo J. C. Batista and Alan B. Oliveira and Marcia C. Barbosa and Hélio Chacham},
url = {https://arxiv.org/abs/2305.01824},
doi = {10.48550/arXiv.2305.01824},
year = {2023},
date = {2023-01-01},
urldate = {2023-01-01},
abstract = {In this study, using non-equilibrium molecular dynamics simulation, the flow of water in deformed carbon nanotubes is studied for two water models TIP4P/2005 and SPC/FH. The results demonstrated a non-uniform dependence of the flow on the tube deformation and the flexibility imposed on the water molecules, leading to an unexpected increase in the flow in some cases. The effects of tube diameter and pressure gradient are investigated to explain the abnormal flow behavior with different degrees of structural deformation.},
keywords = {},
pubstate = {published},
tppubtype = {workingpaper}
}
In this study, using non-equilibrium molecular dynamics simulation, the flow of water in deformed carbon nanotubes is studied for two water models TIP4P/2005 and SPC/FH. The results demonstrated a non-uniform dependence of the flow on the tube deformation and the flexibility imposed on the water molecules, leading to an unexpected increase in the flow in some cases. The effects of tube diameter and pressure gradient are investigated to explain the abnormal flow behavior with different degrees of structural deformation.
Bruno Henrique da Silva e Mendonça