A Construction Strategy of Molecular Model Based on Coupling Stack and Pore Size Distribution for High-Sodium Coal Char

Chang'an Wang, Justin Kyle Watson, Enette Louw, Defu Che, Jonathan P. Mathews

Research output: Contribution to journalArticle

Abstract

Aiming at the modelling for the molecular representation of high-sodium coal char to characterize the complex physico-chemical properties, an image-guided construction strategy of molecular model based on coupling stack and pore size distributions for high-sodium coal char (about 40 000 atoms) was proposed using HRTEM micrographs. Simplified modelling programs Fringe3D and Vol3D based on Perl language were developed. A macromolecular model of coal char with pore size distribution and various sodium compositions was constructed. The approach proposed in the present study is highly automatic and controllable, and easy to couple complex structures. Various sodium distributions were considered in the modelling of coal char. The constructed macromolecular 3D coal char model and molecular dynamics simulation are beneficial for further elucidating the migration behavior and microscopic reaction mechanisms of sodium.

Original languageEnglish (US)
Pages (from-to)1-10
Number of pages10
JournalHsi-An Chiao Tung Ta Hsueh/Journal of Xi'an Jiaotong University
Volume51
Issue number9
DOIs
StatePublished - Sep 10 2017

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Pore size
Sodium
Coal
Chemical properties
Molecular dynamics
Atoms
Computer simulation
Chemical analysis

All Science Journal Classification (ASJC) codes

  • Engineering(all)

Cite this

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abstract = "Aiming at the modelling for the molecular representation of high-sodium coal char to characterize the complex physico-chemical properties, an image-guided construction strategy of molecular model based on coupling stack and pore size distributions for high-sodium coal char (about 40 000 atoms) was proposed using HRTEM micrographs. Simplified modelling programs Fringe3D and Vol3D based on Perl language were developed. A macromolecular model of coal char with pore size distribution and various sodium compositions was constructed. The approach proposed in the present study is highly automatic and controllable, and easy to couple complex structures. Various sodium distributions were considered in the modelling of coal char. The constructed macromolecular 3D coal char model and molecular dynamics simulation are beneficial for further elucidating the migration behavior and microscopic reaction mechanisms of sodium.",
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AU - Che, Defu

AU - Mathews, Jonathan P.

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