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Title: Atomistic Structure of Mineral Nano-aggregates from Simulated Compaction and Dewatering

Abstract

The porosity of clay aggregates is an important property governing chemical reactions and fluid flow in low-permeability geologic formations and clay-based engineered barrier systems. Pore spaces in clays include interlayer and interparticle pores. Under compaction and dewatering, the size and geometry of such pore spaces may vary significantly (sub-nanometer to microns) depending on ambient physical and chemical conditions. Here we report a molecular dynamics simulation method to construct a complex and realistic clay-like nanoparticle aggregate with interparticle pores and grain boundaries. The model structure is then used to investigate the effect of dewatering and water content on micro-porosity of the aggregates. The results suggest that slow dewatering would create more compact aggregates compared to fast dewatering. Furthermore, the amount of water present in the aggregates strongly affects the particle-particle interactions and hence the aggregate structure. Detailed analyses of particle-particle and water-particle interactions provide a molecular-scale view of porosity and texture development of the aggregates. The simulation method developed here may also aid in modeling the synthesis of nanostructured materials through self-assembly of nanoparticles.

Authors:
 [1];  [1];  [2];  [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Geochemistry Dept.
  2. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Nuclear Waste Disposal Research and Analysis Dept.
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1421627
Report Number(s):
SAND2017-12026J
Journal ID: ISSN 2045-2322; PII: 15639
Grant/Contract Number:
NA0003525
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 7; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
58 GEOSCIENCES; geochemistry; mineralogy

Citation Formats

Ho, Tuan Anh, Greathouse, Jeffery A., Wang, Yifeng, and Criscenti, Louise J. Atomistic Structure of Mineral Nano-aggregates from Simulated Compaction and Dewatering. United States: N. p., 2017. Web. doi:10.1038/s41598-017-15639-4.
Ho, Tuan Anh, Greathouse, Jeffery A., Wang, Yifeng, & Criscenti, Louise J. Atomistic Structure of Mineral Nano-aggregates from Simulated Compaction and Dewatering. United States. doi:10.1038/s41598-017-15639-4.
Ho, Tuan Anh, Greathouse, Jeffery A., Wang, Yifeng, and Criscenti, Louise J. Fri . "Atomistic Structure of Mineral Nano-aggregates from Simulated Compaction and Dewatering". United States. doi:10.1038/s41598-017-15639-4. https://www.osti.gov/servlets/purl/1421627.
@article{osti_1421627,
title = {Atomistic Structure of Mineral Nano-aggregates from Simulated Compaction and Dewatering},
author = {Ho, Tuan Anh and Greathouse, Jeffery A. and Wang, Yifeng and Criscenti, Louise J.},
abstractNote = {The porosity of clay aggregates is an important property governing chemical reactions and fluid flow in low-permeability geologic formations and clay-based engineered barrier systems. Pore spaces in clays include interlayer and interparticle pores. Under compaction and dewatering, the size and geometry of such pore spaces may vary significantly (sub-nanometer to microns) depending on ambient physical and chemical conditions. Here we report a molecular dynamics simulation method to construct a complex and realistic clay-like nanoparticle aggregate with interparticle pores and grain boundaries. The model structure is then used to investigate the effect of dewatering and water content on micro-porosity of the aggregates. The results suggest that slow dewatering would create more compact aggregates compared to fast dewatering. Furthermore, the amount of water present in the aggregates strongly affects the particle-particle interactions and hence the aggregate structure. Detailed analyses of particle-particle and water-particle interactions provide a molecular-scale view of porosity and texture development of the aggregates. The simulation method developed here may also aid in modeling the synthesis of nanostructured materials through self-assembly of nanoparticles.},
doi = {10.1038/s41598-017-15639-4},
journal = {Scientific Reports},
number = ,
volume = 7,
place = {United States},
year = {Fri Nov 10 00:00:00 EST 2017},
month = {Fri Nov 10 00:00:00 EST 2017}
}

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