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Diverse Phases of Carbonaceous Materials from Stochastic Simulations. | LitMetric

Diverse Phases of Carbonaceous Materials from Stochastic Simulations.

ACS Nano

ThC2-Lab and Molecular Modelling Team, CNR-ICCOM & IPCF, Consiglio Nazionale delle Ricerche, via Giuseppe Moruzzi 1, 56124 Pisa, Italy.

Published: April 2021

AI Article Synopsis

  • * The proposed computational method, DynReaxMas, predicts the morphology of carbon materials across different densities, applying advanced simulations that mimic experimental conditions to capture essential phase behaviors.
  • * This technique reveals a range of distinct phases at identical densities, aligning well with experimental data, and offers a systematic classification for understanding the complex properties of amorphous carbons and their 3D structures.

Article Abstract

Amorphous carbon systems are emerging to have unparalleled properties at multiple length scales, making them the preferred choice for creating advanced materials in many sectors, but the lack of long-range order makes it difficult to establish structure/property relationships. We propose an original computational approach to predict the morphology of carbonaceous materials for arbitrary densities that we apply here to graphitic phases at low densities from 1.15 to 0.16 g/cm, including glassy carbon. This approach, dynamic reactive massaging of the potential energy surface (DynReaxMas), uses the ReaxFF reactive force field in a simulation protocol that combines potential energy surface (PES) transformations with global optimization within a multidescriptor representation. DynReaxMas enables the simulation of materials synthesis at temperatures close to experiment to correctly capture the interplay of activated entropic processes and the resulting phase morphology. We then show that DynReaxMas efficiently and semiautomatically produces atomistic configurations that span wide relevant regions of the PES at modest computational costs. Indeed, we find a variety of distinct phases at the same density, and we illustrate the evolution of competing phases as a function of density ranging from uniform bimodal distributions of pore sizes at higher and intermediate density (1.15 g/cm and 0.50 g/cm) to agglomerated sparse morphologies, further partitioned into boxed hollow fibrillar morphologies, at lower density (0.16 g/cm). Our observations of diverse phases at the same density agree with experiment. Some of our identified phases provide descriptors consistent with available experimental data on local density, pore sizes, and HRTEM images, showing that DynReaxMas provides a systematic classification of the complex field of amorphous carbonaceous materials that can provide 3D structures to interpret experimental observations.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9639862PMC
http://dx.doi.org/10.1021/acsnano.0c08029DOI Listing

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