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Langmuir. 2017 Oct 24;33(42):11257-11263. doi: 10.1021/acs.langmuir.7b02374. Epub 2017 Sep 13.

Liquid Adsorption of Organic Compounds on Hematite α-Fe.

Langmuir : the ACS journal of surfaces and colloids

Chung-Lim Chia, Carlos Avendaño, Flor R Siperstein, Sorin Filip

Affiliations

  1. School Chemical Engineering and Analytical Science, The University of Manchester , Sackville Street, Manchester M3 9PL, United Kingdom.
  2. BP Formulated Products Technology, Research and Innovation, Technology Centre, Whitchurch Hill, Pangbourne, Berkshire RG8 7QR, United Kingdom.

PMID: 28862872 DOI: 10.1021/acs.langmuir.7b02374

Abstract

ReaxFF-based molecular dynamics simulations are used in this work to study the effect of the polarity of adsorbed molecules in the liquid phase on the structure and polarization of hematite (α-Fe

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