Molecular mechanics modelling of amorphous silicon oxycarbide clusters by bottom-up approach

Szczypka, Wojciech; Koleżyński, Andrzej

doi:10.1016/j.molstruc.2020.127930

Cited by 4 publications

(1 citation statement)

References 24 publications

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“…Simulations can be used to show chain break-up and re-formation, fugitive species escape, and regions of SiOC and amorphous C that cannot be distinguished with experimental methods. Simulations can also show the RDF and end compositions of SiOC ceramics. , There have been several efforts simulating the amorphous phases of polymer-derived ceramics using ReaxFF. − Chenworth et al simulated the pyrolysis of polydimethylsiloxane (PDMS) in the presence of water, NO, and ozone at 2500 K . Naserifar et al heated a hydridopolycarbosilane (HPCS) polymer structure to 5000 K and simulated the polymer decomposition.…”

Section: Introductionmentioning

confidence: 99%

ReaxFF Simulation of Pyrolysis Behaviors of Polysiloxane Precursors with Different Carbon Content

Chaney

2023

Chem. Mater.

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Polymer-derived ceramics are a promising class of high-temperature materials. This work uses LAMMPS and reactive force field (ReaxFF) energy potential to first-time quantify the atomic evolution of the polymer-to-ceramic conversion. Three different polymer structures are selected based on initial carbon content and molecular structure differences. From these simulations, the ceramic composition, yield, atomic structure, bond change, and radial distribution function (RDF) are comprehensively analyzed and provided data that are not available otherwise. The ceramic compositions correlate with the polymer compositions.

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Section: Introductionmentioning

confidence: 99%

ReaxFF Simulation of Pyrolysis Behaviors of Polysiloxane Precursors with Different Carbon Content

Chaney

2023

Chem. Mater.

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SiCO Ceramics as Storage Materials for Alkali Metals/Ions: Insights on Structure Moieties from Solid‐State NMR and DFT Calculations

et al. 2023

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Polymer‐derived silicon oxycarbide ceramics (SiCO) have been considered as potential anode materials for lithium‐ and sodium‐ion batteries. To understand their electrochemical storage behavior, detailed insights into structural sites present in SiCO are required. In this work, the study of local structures in SiCO ceramics containing different amounts of carbon is presented. 13C and 29Si solid‐state MAS NMR spectroscopy combined with DFT calculations, atomistic modeling, and EPR investigations, suggest significant changes in the local structures of SiCO ceramics even by small changes in the material composition. The provided findings on SiCO structures will contribute to the research field of polymer‐derived ceramics, especially to understand electrochemical storage processes of alkali metal/ions such as Na/Na+ inside such networks in the future.

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The effect of deposition rate on amorphous forming composition range and resistivity of Al100−xMox alloy films

Wang

Cao

et al. 2020

Thin Solid Films

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Molecular mechanics modelling of amorphous silicon oxycarbide clusters by bottom-up approach

Cited by 4 publications

References 24 publications

ReaxFF Simulation of Pyrolysis Behaviors of Polysiloxane Precursors with Different Carbon Content

ReaxFF Simulation of Pyrolysis Behaviors of Polysiloxane Precursors with Different Carbon Content

SiCO Ceramics as Storage Materials for Alkali Metals/Ions: Insights on Structure Moieties from Solid‐State NMR and DFT Calculations

The effect of deposition rate on amorphous forming composition range and resistivity of Al100−xMox alloy films

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