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Molecular Dynamics (MD) Simulation of the Swelling Behavior of Organoclays
Organoclays are composites of alkylammonium organic cations that are electrostatically bonded to clay minerals. Organoclays have shown promise as sorptive media in a variety of contaminant containment applications; however, many of their fundamental physical, mechanical, and chemical behaviors have not been quantified. This paper presents a Molecular Dynamics (MD) simulation performed to compare the swelling behavior of three organoclays, composed of Wyoming montmorillonite as the base clay, and modified with three alkylammonium cations: tetramethylammonium (TMA); decyltrimethylammonium (DTMA) and hexadecyltrimethylammonium (HDTMA), which were chosen to study swelling as a function of increasing cation tail length. Continuous swelling behavior of simulated clay was derived by introducing a small amount of incremental water molecules for each simulation up to a water/clay ratio of approximately 0.25. The simulation results validated the use of combined ClayFF and CVFF as the appropriate basis for simulating the structures of alkylammonium intercalated phylosillicates, and facilitated comparison of the swelling behavior of the base unmodified clay and organoclays that were modified by TMA; DTMA and HDTMA.
Molecular Dynamics (MD) Simulation of the Swelling Behavior of Organoclays
Organoclays are composites of alkylammonium organic cations that are electrostatically bonded to clay minerals. Organoclays have shown promise as sorptive media in a variety of contaminant containment applications; however, many of their fundamental physical, mechanical, and chemical behaviors have not been quantified. This paper presents a Molecular Dynamics (MD) simulation performed to compare the swelling behavior of three organoclays, composed of Wyoming montmorillonite as the base clay, and modified with three alkylammonium cations: tetramethylammonium (TMA); decyltrimethylammonium (DTMA) and hexadecyltrimethylammonium (HDTMA), which were chosen to study swelling as a function of increasing cation tail length. Continuous swelling behavior of simulated clay was derived by introducing a small amount of incremental water molecules for each simulation up to a water/clay ratio of approximately 0.25. The simulation results validated the use of combined ClayFF and CVFF as the appropriate basis for simulating the structures of alkylammonium intercalated phylosillicates, and facilitated comparison of the swelling behavior of the base unmodified clay and organoclays that were modified by TMA; DTMA and HDTMA.
Molecular Dynamics (MD) Simulation of the Swelling Behavior of Organoclays
Zhao, Q. (author) / Burns, S. E. (author)
Geo-Frontiers Congress 2011 ; 2011 ; Dallas, Texas, United States
Geo-Frontiers 2011 ; 885-894
2011-03-11
Conference paper
Electronic Resource
English
Molecular Dynamics (MD) Simulation of the Swelling Behavior of Organoclays
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