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Title: Molecular Dynamics Simulations of the Adsorption of Phthalate Esters on Smectite Clay Surfaces

Abstract

The partitioning of organic contaminants between water and solid surfaces is a key process controlling their fate and transport in natural environments. A novel methodology was developed to predict the adsorption of organic contaminants by smectite clay minerals (high specific surface area adsorbents abundant in natural soils) using molecular dynamics (MD) simulations. The methodology models a stack of flexible Ca- montmorillonite lamellae in direct contact with a bulk aqueous reservoir and uses the metadynamics technique to facilitate the exploration of the free energy landscape. The methodology was tested and validated in the case of six phthalate esters, widely used chemical plasticizers with endocrine disrupting properties. Simulation predictions reveal strong phthalate adsorption, especially for the larger and more hydrophobic phthalates. Predicted partition coefficients (Kd values) are consistent with collected batch experimental data. Adsorption was observed on both the exterior basal surfaces and within the interlayer nanopore, with phthalate molecules predominately adopting a flat orientation on the clay surface. Intercalation was also detected in complementary X-ray diffraction (XRD) experiments. A strong inverse relationship between extent of adsorption and clay surface charge density was observed, as phthalate molecules preferentially occupied the more hydrophobic uncharged patches on each surface. Detailed analysis of the freemore » energy of adsorption revealed that phthalate affinity for the clay surface results from a small favorable van der Waals contribution and a large favorable entropic contribution. Overall, this research demonstrates the substantial affinity of smectite clays for phthalate esters and establishes a computational methodology capable of predicting the water-clay partition coefficients of organic contaminants, a key parameter in environmental fate and transport models.« less

Authors:
ORCiD logo [1];  [1]; ORCiD logo [1]
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  1. Princeton Univ., NJ (United States)
Publication Date:
Research Org.:
Princeton Univ., NJ (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division
OSTI Identifier:
1598813
Grant/Contract Number:  
SC0018419; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 123; Journal Issue: 22; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
54 ENVIRONMENTAL SCIENCES; 58 GEOSCIENCES; 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; clay; adsorption; mineral-organic interactions; molecular dynamics simulation

Citation Formats

Willemsen, Jennifer A. R., Myneni, Satish C. B., and Bourg, Ian C. Molecular Dynamics Simulations of the Adsorption of Phthalate Esters on Smectite Clay Surfaces. United States: N. p., 2019. Web. doi:10.1021/acs.jpcc.9b01864.
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Willemsen, Jennifer A. R., Myneni, Satish C. B., & Bourg, Ian C. Molecular Dynamics Simulations of the Adsorption of Phthalate Esters on Smectite Clay Surfaces. United States. https://doi.org/10.1021/acs.jpcc.9b01864
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Willemsen, Jennifer A. R., Myneni, Satish C. B., and Bourg, Ian C. Mon . "Molecular Dynamics Simulations of the Adsorption of Phthalate Esters on Smectite Clay Surfaces". United States. https://doi.org/10.1021/acs.jpcc.9b01864. https://www.osti.gov/servlets/purl/1598813.
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@article{osti_1598813,
title = {Molecular Dynamics Simulations of the Adsorption of Phthalate Esters on Smectite Clay Surfaces},
author = {Willemsen, Jennifer A. R. and Myneni, Satish C. B. and Bourg, Ian C.},
abstractNote = {The partitioning of organic contaminants between water and solid surfaces is a key process controlling their fate and transport in natural environments. A novel methodology was developed to predict the adsorption of organic contaminants by smectite clay minerals (high specific surface area adsorbents abundant in natural soils) using molecular dynamics (MD) simulations. The methodology models a stack of flexible Ca- montmorillonite lamellae in direct contact with a bulk aqueous reservoir and uses the metadynamics technique to facilitate the exploration of the free energy landscape. The methodology was tested and validated in the case of six phthalate esters, widely used chemical plasticizers with endocrine disrupting properties. Simulation predictions reveal strong phthalate adsorption, especially for the larger and more hydrophobic phthalates. Predicted partition coefficients (Kd values) are consistent with collected batch experimental data. Adsorption was observed on both the exterior basal surfaces and within the interlayer nanopore, with phthalate molecules predominately adopting a flat orientation on the clay surface. Intercalation was also detected in complementary X-ray diffraction (XRD) experiments. A strong inverse relationship between extent of adsorption and clay surface charge density was observed, as phthalate molecules preferentially occupied the more hydrophobic uncharged patches on each surface. Detailed analysis of the free energy of adsorption revealed that phthalate affinity for the clay surface results from a small favorable van der Waals contribution and a large favorable entropic contribution. Overall, this research demonstrates the substantial affinity of smectite clays for phthalate esters and establishes a computational methodology capable of predicting the water-clay partition coefficients of organic contaminants, a key parameter in environmental fate and transport models.},
doi = {10.1021/acs.jpcc.9b01864},
journal = {Journal of Physical Chemistry. C},
number = 22,
volume = 123,
place = {United States},
year = {Mon May 13 00:00:00 EDT 2019},
month = {Mon May 13 00:00:00 EDT 2019}
}
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  • Chassé, Alexander W.; Ohno, Tsutomu; Higgins, Steven R.
  • Environmental Science & Technology, Vol. 49, Issue 16
  • DOI: 10.1021/acs.est.5b01877

The contentious nature of soil organic matter
journal, November 2015

Computer Simulation Study of the Structural Stability and Materials Properties of DNA-Intercalated Layered Double Hydroxides
journal, April 2008

  • Thyveetil, Mary-Ann; Coveney, Peter V.; Greenwell, H. Chris
  • Journal of the American Chemical Society, Vol. 130, Issue 14
  • DOI: 10.1021/ja077679s
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    Machine-learning-assisted screening of pure-silica zeolites for effective removal of linear siloxanes and derivatives
    journal, January 2020

    • Lin, Shiru; Wang, Yekun; Zhao, Yinghe
    • Journal of Materials Chemistry A, Vol. 8, Issue 6
    • DOI: 10.1039/c9ta11909d
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