Molecular dynamic simulation of coal-solvent interactions in Permian-aged South African coals

Daniel Van Niekerk, Jonathan P. Mathews

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

Molecular dynamic simulations were used to examine the initial stages of solvent-coal interactions during solvent swelling. Large-scale (> 10,000 atoms) vitrinite-rich Waterberg and inertinite-rich Highveld coal models used in this study were previously constructed. Isothermal-isobaric molecular dynamics simulated the experimental conditions used for the solvent swelling of these coals. Partially solvent swollen structures were constructed by the addition of solvent molecules to the original coal molecules using an amorphous building approach. The various solvated coal models were simulated using pyridine, N-methylpyrrolidone (NMP) and CS2/NMP solvents. The changes in bonding and nonbonding energies due to solvent swelling were determined by comparing original coal models to corresponding swollen models. Simulation studies showed that coal-coal nonbonding interactions changed due to disruption of the van der Waals interaction energies. The distributions of hydrogen bonds were calculated and provided a method to evaluate solvent-coal hydrogen interactions. It was found that hydroxyl groups associated with the bituminous coal structure are the dominating hydrogen bond donor in solvent interaction. Therefore, the contributions of nonbonding interactions in coal play an important role during coal-solvent swelling. Molecular modeling and simulation is a useful tool to probe these changes in energies and nonbonding interactions in coal with various solvents.

Original languageEnglish (US)
Pages (from-to)729-734
Number of pages6
JournalFuel Processing Technology
Volume92
Issue number4
DOIs
StatePublished - Apr 1 2011

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Coal
Molecular dynamics
Computer simulation
Swelling
Hydrogen bonds
Molecules
Molecular modeling
Bituminous coal
Pyridine
Hydroxyl Radical
Hydrogen

All Science Journal Classification (ASJC) codes

  • Fuel Technology
  • Energy Engineering and Power Technology
  • Chemical Engineering(all)

Cite this

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title = "Molecular dynamic simulation of coal-solvent interactions in Permian-aged South African coals",
abstract = "Molecular dynamic simulations were used to examine the initial stages of solvent-coal interactions during solvent swelling. Large-scale (> 10,000 atoms) vitrinite-rich Waterberg and inertinite-rich Highveld coal models used in this study were previously constructed. Isothermal-isobaric molecular dynamics simulated the experimental conditions used for the solvent swelling of these coals. Partially solvent swollen structures were constructed by the addition of solvent molecules to the original coal molecules using an amorphous building approach. The various solvated coal models were simulated using pyridine, N-methylpyrrolidone (NMP) and CS2/NMP solvents. The changes in bonding and nonbonding energies due to solvent swelling were determined by comparing original coal models to corresponding swollen models. Simulation studies showed that coal-coal nonbonding interactions changed due to disruption of the van der Waals interaction energies. The distributions of hydrogen bonds were calculated and provided a method to evaluate solvent-coal hydrogen interactions. It was found that hydroxyl groups associated with the bituminous coal structure are the dominating hydrogen bond donor in solvent interaction. Therefore, the contributions of nonbonding interactions in coal play an important role during coal-solvent swelling. Molecular modeling and simulation is a useful tool to probe these changes in energies and nonbonding interactions in coal with various solvents.",
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Molecular dynamic simulation of coal-solvent interactions in Permian-aged South African coals. / Van Niekerk, Daniel; Mathews, Jonathan P.

In: Fuel Processing Technology, Vol. 92, No. 4, 01.04.2011, p. 729-734.

Research output: Contribution to journalArticle

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