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      Interaction between Hydrated Smectite Clay Particles as a Function of Salinity (0–1 M) and Counterion Type (Na, K, Ca)

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      The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
      American Chemical Society

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          Abstract

          Swelling clay minerals control the hydrologic and mechanical properties of many soils, sediments, and sedimentary rocks. This important and well-known phenomenon remains challenging to predict because it emerges from complex multiscale couplings between aqueous chemistry and colloidal interaction mechanics in nanoporous clay assemblages, for which predictive models remain elusive. In particular, the predominant theory of colloidal interactions across fluid films, the widely used Derjaguin–Landau–Verwey–Overbeek model, fails to predict the ubiquitous existence of stable swelling states at interparticle distances below 3 nm that are stabilized by specific inter-atomic interactions in overlapping electrical double layers between the charged clay surfaces. Atomistic simulations have the potential to generate detailed insights into the mechanisms of these interactions. Recently, we developed a metadynamics-based molecular dynamics simulation methodology that can predict the free energy of interaction between parallel smectite clay particles in a wide range of interparticle distances (from 0.3 to 3 nm) and salinities (from 0.0 to 1.0 M NaCl). Here, we extend this work by characterizing the sensitivity of interparticle interactions to counterion type (Na, K, Ca). We establish a detailed picture of the free energy of interaction of parallel clay particles across water films as the sum of five interaction mechanisms with different sensitivities to salinity, counterion type, and interparticle distance.

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          Fast Parallel Algorithms for Short-Range Molecular Dynamics

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            The missing term in effective pair potentials

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              Escaping free-energy minima.

              We introduce a powerful method for exploring the properties of the multidimensional free energy surfaces (FESs) of complex many-body systems by means of coarse-grained non-Markovian dynamics in the space defined by a few collective coordinates. A characteristic feature of these dynamics is the presence of a history-dependent potential term that, in time, fills the minima in the FES, allowing the efficient exploration and accurate determination of the FES as a function of the collective coordinates. We demonstrate the usefulness of this approach in the case of the dissociation of a NaCl molecule in water and in the study of the conformational changes of a dialanine in solution.
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                Author and article information

                Journal
                J Phys Chem C Nanomater Interfaces
                J Phys Chem C Nanomater Interfaces
                jy
                jpccck
                The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
                American Chemical Society
                1932-7447
                1932-7455
                01 December 2022
                15 December 2022
                01 December 2023
                : 126
                : 49
                : 20990-20997
                Affiliations
                Department of Civil and Environmental Engineering and High Meadows Environmental Institute, Princeton University , Princeton, New Jersey08544, United States
                Author notes
                Author information
                https://orcid.org/0000-0003-0349-2074
                https://orcid.org/0000-0002-5265-7229
                Article
                10.1021/acs.jpcc.2c04636
                10595998
                37881773
                61edcd9b-1c41-4ea3-8df5-160498f8dc4a
                © 2022 American Chemical Society

                Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works ( https://creativecommons.org/licenses/by-nc-nd/4.0/).

                History
                : 01 July 2022
                : 11 November 2022
                Funding
                Funded by: Office of Science, doi 10.13039/100006132;
                Award ID: DE-AC02-05CH11231
                Funded by: Basic Energy Sciences, doi 10.13039/100006151;
                Award ID: DE-SC0018419
                Categories
                Article
                Custom metadata
                jp2c04636
                jp2c04636

                Thin films & surfaces
                Thin films & surfaces

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