Abstract
Liquefied petroleum gas (LPG) mixed with polyols finds use in drilling fluids utilized in shale fracking techniques for oil and gas drilling. This study is focused on interactions of major LPG components (propane, butane) and polyols (ethylene glycol, glycerol) with phyllosilicates. In particular, chemical structure, nature, and strength of intermolecular interactions of LPG-phyllosilicate complexes have been studied using Density Function Theory (DFT) and Fragment Molecular Orbital-Pair Interaction Energy Decomposition Analysis (FMO-PIEDA) methods. The results obtained reveal that interactions of the nonpolar LPG components with domination of dispersion-driven and weak electrostatic interactions (C–H…O) have little preference to a particular phyllosilicate face, while polar molecules with domination of hydrogen bonding (O–H…O) have higher affinities to faces of the phyllosilicate cluster that represent imperfections or cracks in an ideal crystal.
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