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Hacia lo desconocido: cómo la computación puede ayudar a explorar el espacio material inexplorado

Austin M Mroz1, Victor Posligua1, Andrew Tarzia1

  • 1Department of Chemistry, Molecular Sciences Research Hub, Imperial College London, White City Campus, Wood Lane, London, W12 0BZ, U.K.

Journal of the American Chemical Society
|October 7, 2022
PubMed
Resumen
Este resumen es generado por máquina.

El descubrimiento de nuevos materiales funcionales es crucial para los desafíos globales. Los métodos computacionales pueden acelerar esto, pero su poder predictivo está subutilizado en los flujos de trabajo de descubrimiento de la ciencia de los materiales.

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Área de la Ciencia:

  • Ciencias de los materiales
  • Química computacional
  • Nanotecnología

Sus antecedentes:

  • Necesidad urgente de nuevos materiales funcionales para abordar desafíos globales como el cambio climático y la escasez de recursos.
  • El descubrimiento de materiales experimentales tradicionales es lento y limitado por la inmensidad del espacio material potencial.
  • Los enfoques computacionales actuales a menudo postracionalizan los resultados experimentales en lugar de liderar el descubrimiento.

Objetivo del estudio:

  • Para discutir los desafíos en la implementación de flujos de trabajo de descubrimiento de materiales basados en la computación.
  • Para resaltar el progreso en el campo de la ciencia de los materiales computacionales.
  • Para enfatizar los obstáculos en el descubrimiento de materiales verdaderamente nuevos.

Principales métodos:

  • Revisión de los enfoques computacionales en el descubrimiento de materiales.
  • Análisis de los retos en la integración de la computación y la experimentación.
  • Discusión de los avances en el software de código abierto, bases de datos y hardware.

Principales resultados:

  • Los métodos computacionales ofrecen un potencial significativo para acelerar el desarrollo de materiales racionales.
  • El pleno poder predictivo de la computación, donde la teoría guía la experimentación, permanece en gran medida sin explotar.
  • La exploración a menudo se limita a espacios materiales locales, que carecen de nuevas propiedades.

Conclusiones:

  • Superar los desafíos en los flujos de trabajo basados en la computación es clave para desbloquear nuevos materiales.
  • La utilización mejorada de la potencia computacional es esencial para el descubrimiento eficiente de materiales.
  • Es fundamental cerrar la brecha entre la predicción computacional y la validación experimental.