Atomistic molecular dynamics simulations of carbohydrate-calcite interactions in concentrated brine

Hsieh Chen, Athanassios Z. Panagiotopoulos, Emmanuel P. Giannelis

Research output: Contribution to journalArticlepeer-review

35 Scopus citations

Abstract

We report atomistic molecular dynamics simulations to study the interactions of a model carbohydrate monomer (Glucopyranose) and calcite slabs in brine. We show that the interactions between the sugar molecules and the mineral decrease with increasing salinity. The decrease is due to the formation of salt layers on the calcite surfaces, which screen the carbohydrate-calcite hydrogen bonding. This screening effect depends on the affinities of calcite surface to specific ions as well as to the carbohydrate molecules.

Original languageEnglish (US)
Pages (from-to)2407-2413
Number of pages7
JournalLangmuir
Volume31
Issue number8
DOIs
StatePublished - Mar 3 2015

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Spectroscopy
  • Electrochemistry

Fingerprint Dive into the research topics of 'Atomistic molecular dynamics simulations of carbohydrate-calcite interactions in concentrated brine'. Together they form a unique fingerprint.

Cite this