Nanohorns de carbono de pared simple como contenedores de hidrógeno molecular
DOI:
https://doi.org/10.33414/rtyc.53.15-25.2025Palabras clave:
SWCNH, nano-almacenamiento de H2Resumen
Los nanohorns de carbono de pared simple (SWCNHs) poseen propiedades únicas con gran potencial para aplicaciones nanotecnológicas. Entre sus posibles usos futuros destaca el almacenamiento estable de hidrógeno molecular (H2) a escala nanométrica. La interacción entre los SWCNHs y el H2 puede estudiarse mediante simulaciones atomísticas, que no solo ofrecen resultados comparables con datos experimentales, sino que también proporcionan información difícil de obtener por otros medios.
En particular, la dinámica molecular (MD) resulta clave, ya que permite analizar la evolución de átomos y moléculas a lo largo del tiempo, brindando una visión detallada sobre el movimiento atómico y la termodinámica del sistema. En este trabajo, se emplea MD con el código LAMMPS y el potencial reactivo AIREBO para examinar el comportamiento de un SWCNH con un volumen aproximado de 8 nm3, incluyendo configuraciones con 38, 76, 152 y 304 moléculas de H2 en su interior. Se evalúa la estabilidad del sistema, la estadística energética y la topología interatómica, además de determinar la presión del H2 dentro de los SWCNHs en un rango de temperaturas entre 200 K y 1000 K, encontrando un buen acuerdo con resultados experimentales en fase gaseosa.
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Derechos de autor 2025 Eduardo Ariel Crespo, Juan Manuel González, Mirtha Azucena Orozco, Eduardo Marcial Bringa
Esta obra está bajo una licencia internacional Creative Commons Atribución-NoComercial 4.0.
