A Molecular Modeling Exploration Of Smectite Interlayers As Adsorption Sites For Inorganic And Organic Molecules
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A Molecular Modeling Exploration Of Smectite Interlayers As Adsorption Sites For Inorganic And Organic Molecules
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Author : Rebecca Ann Sutton
language : en
Publisher:
Release Date : 2004
A Molecular Modeling Exploration Of Smectite Interlayers As Adsorption Sites For Inorganic And Organic Molecules written by Rebecca Ann Sutton and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004 with categories.
Dissertation Abstracts International
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Author :
language : en
Publisher:
Release Date : 2005
Dissertation Abstracts International written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005 with Dissertations, Academic categories.
Environmental Toxicology And Chemistry
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Author :
language : en
Publisher:
Release Date : 2006
Environmental Toxicology And Chemistry written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006 with Environmental chemistry categories.
Comptes Rendus De L Acad Mie Des Sciences
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Author :
language : fr
Publisher:
Release Date : 1999
Comptes Rendus De L Acad Mie Des Sciences written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999 with Earth sciences categories.
Molecular Dynamics Simulation Of The Adsorption Of Emerging Organic Contaminants By Smectite Mineral Surfaces
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Author : Jennifer A. R. Willemsen
language : en
Publisher:
Release Date : 2021
Molecular Dynamics Simulation Of The Adsorption Of Emerging Organic Contaminants By Smectite Mineral Surfaces written by Jennifer A. R. Willemsen and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021 with Clay minerals categories.
The partitioning of organic contaminants between water and solid surfaces is a key process controlling their fate and transport in natural environments. In this dissertation we present a novel methodology to predict the adsorption of organic contaminants by smectite clay minerals (high specific surface area adsorbents abundant in natural soils) using molecular dynamics simulations. The methodology models a stack of flexible smectite 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, and later applied to study the behavior of three per- and polyfluoroalkyl substances (PFASs). The latter were simulated at various aqueous chemistry conditions to examine the effect of salinity and coordinating cation type on adsorption. Finally, soil organic matter proxies were introduced to the system at different loadings to examine how mineral surface coatings affect the extent and mechanism of adsorption. Simulation predictions reveal strong contaminant adsorption, especially for the larger and more hydrophobic molecules. Adsorption is observed primarily on the exterior basal surfaces with a strong inverse relationship between extent of adsorption and clay surface charge density as contaminant molecules preferentially occupy the more hydrophobic uncharged patches on each surface. Detailed analysis of the adsorption energetics reveals large favorable entropic contributions to adsorption. Overall, this research establishes a computational methodology capable of predicting water-clay partition coefficients, advances the mechanistic understanding of contaminant-smectite interactions, and provides new insights that could help inform fate and transport models and the development of adsorbents and remediation techniques.