Energetics of water expulsion from intervening space between two particles during aggregation

Senanayake, Hasini S.; Ho, Tuan A.

doi:10.1016/j.jcis.2024.04.037

Energetics of water expulsion from intervening space between two particles during aggregation

Journal Article · Wed Apr 10 00:00:00 EDT 2024 · Journal of Colloid and Interface Science

DOI:https://doi.org/10.1016/j.jcis.2024.04.037· OSTI ID:2361190

^[1]; Ho, Tuan A. ^[1]

Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Solvent expulsion away from an intervening region between two approaching particles plays important roles in particle aggregation yet remains poorly understood. Here, in this work, we use metadynamics molecular simulations to study the free energy landscape of removing water molecules from gibbsite and pyrophyllite slit pores representing the confined spaces between two approaching particles. For gibbsite, removing water from the intervening region is both entropically and enthalpically unfavorable. The closer the particles approach each other, the harder it is to expel water molecules. For pyrophyllite, water expulsion is spontaneous, which is different from the gibbsite system. A smaller pore makes the water removal more favorable. When water is being drained from the intervening region, single chains of water molecules are observed in gibbsite pore, while in pyrophyllite pore water cluster is usually observed. Water-gibbsite hydrogen bonds help stabilize water chains, while water forms clusters in pyrophyllite pore to maximize the number of hydrogen bonds among themselves. This work provides the first assessment into the energetics and structure of water being drained from the intervening region between two approaching particles during oriented attachment and aggregation.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: NA0003525

OSTI ID:: 2361190

Report Number(s):: SAND--2024-06427J

Journal Information:: Journal of Colloid and Interface Science, Journal Name: Journal of Colloid and Interface Science Vol. 666; ISSN 0021-9797

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (50)

Mesocrystals: Inorganic Superstructures Made by Highly Parallel Crystallization and Controlled Alignment Cölfen, Helmut; Antonietti, Markus Angewandte Chemie International Edition, Vol. 44, Issue 35 https://doi.org/10.1002/anie.200500496	journal	September 2005
Reconstructing the equilibrium Boltzmann distribution from well-tempered metadynamics Bonomi, M.; Barducci, A.; Parrinello, M. Journal of Computational Chemistry, Vol. 30, Issue 11 https://doi.org/10.1002/jcc.21305	journal	August 2009
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
In situ TEM observation of neck formation during oriented attachment of PbSe nanocrystals Wang, Yu; Peng, Xinxing; Abelson, Alex Nano Research, Vol. 12, Issue 10 https://doi.org/10.1007/s12274-019-2483-8	journal	July 2019
Hanford tank residual waste – Contaminant source terms and release models Deutsch, William J.; Cantrell, Kirk J.; Krupka, Kenneth M. Applied Geochemistry, Vol. 26, Issue 9-10 https://doi.org/10.1016/j.apgeochem.2011.04.025	journal	September 2011
PLUMED 2: New feathers for an old bird Tribello, Gareth A.; Bonomi, Massimiliano; Branduardi, Davide Computer Physics Communications, Vol. 185, Issue 2 https://doi.org/10.1016/j.cpc.2013.09.018	journal	February 2014
Molecular-level understanding of gibbsite particle aggregation in water Ho, Tuan A.; Criscenti, Louise J. Journal of Colloid and Interface Science, Vol. 600 https://doi.org/10.1016/j.jcis.2021.05.016	journal	October 2021
Theoretical and Experimental Advances in High-Pressure Behaviors of Nanoparticles Meng, Lingyao; Vu, Tuan V.; Criscenti, Louise J. Chemical Reviews, Vol. 123, Issue 16 https://doi.org/10.1021/acs.chemrev.3c00169	journal	July 2023
Kinetics of Oriented Attachment of Mica Crystals Chen, Meng; Li, Yuhang; Zhu, Runliang Inorganic Chemistry, Vol. 63, Issue 2 https://doi.org/10.1021/acs.inorgchem.3c03892	journal	January 2024
Frustrated Coulombic and Cation Size Effects on Nanoscale Boehmite Aggregation: A Tumbler Small- and Ultra-Small-Angle Neutron Scattering Study Anovitz, L. M.; Huestis, P.; Rampal, N. The Journal of Physical Chemistry C, Vol. 126, Issue 9 https://doi.org/10.1021/acs.jpcc.1c10580	journal	February 2022
Roles of Hydrogen Bonds and Alignment in Oriented Attachment of Gibbsite Nanoparticles: Insights from Molecular Dynamics Vu, Tuan V.; Ho, Tuan A.; Criscenti, Louise J. The Journal of Physical Chemistry C, Vol. 127, Issue 18 https://doi.org/10.1021/acs.jpcc.2c08157	journal	April 2023
Structure of Hydrated Gibbsite and Brucite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal–O–H Angle Bending Terms Pouvreau, Maxime; Greathouse, Jeffery A.; Cygan, Randall T. The Journal of Physical Chemistry C, Vol. 121, Issue 27 https://doi.org/10.1021/acs.jpcc.7b05362	journal	June 2017
Effect of Hydrophilicity and Interfacial Water Structure on Particle Attachment Kerisit, Sebastien N.; De Yoreo, James J. The Journal of Physical Chemistry C, Vol. 124, Issue 9 https://doi.org/10.1021/acs.jpcc.9b12053	journal	February 2020
Atomistic Mismatch Defines Energy–Structure Relationships during Oriented Attachment of Nanoparticles Ho, Tuan A.; Rosso, Kevin M.; Criscenti, Louise J. The Journal of Physical Chemistry Letters, Vol. 13, Issue 40 https://doi.org/10.1021/acs.jpclett.2c02511	journal	September 2022
Effects of Size and Shape on the Tolerances for Misalignment and Probabilities for Successful Oriented Attachment of Nanoparticles Legg, Benjamin A.; De Yoreo, James J. Langmuir, Vol. 39, Issue 8 https://doi.org/10.1021/acs.langmuir.2c02789	journal	February 2023
Control of Structural Hydrophobicity and Cation Solvation on Interlayer Water Transport during Clay Dehydration Ho, Tuan A.; Coker, Eric N.; Jové-Colón, Carlos F. Nano Letters, Vol. 22, Issue 7 https://doi.org/10.1021/acs.nanolett.1c04609	journal	March 2022
Molecular Origin of Wettability Alteration of Subsurface Porous Media upon Gas Pressure Variations Ho, Tuan A.; Wang, Yifeng ACS Applied Materials & Interfaces, Vol. 13, Issue 34 https://doi.org/10.1021/acsami.1c11540	journal	August 2021
Fast Advective Water Flow Through Nanochannels in Clay Interlayers: Implications for Moisture Transport in Soils and Unconventional Oil/Gas Production Ho, Tuan A.; Wang, Yifeng; Jové Colón, Carlos F. ACS Applied Nano Materials, Vol. 3, Issue 12 https://doi.org/10.1021/acsanm.0c02464	journal	November 2020
Predicting Outcomes of Nanoparticle Attachment by Connecting Atomistic, Interfacial, Particle, and Aggregate Scales Liu, Lili; Legg, Benjamin A.; Smith, William ACS Nano, Vol. 17, Issue 16 https://doi.org/10.1021/acsnano.3c02145	journal	August 2023
Transition-Tempered Metadynamics: Robust, Convergent Metadynamics via On-the-Fly Transition Barrier Estimation Dama, James F.; Rotskoff, Grant; Parrinello, Michele Journal of Chemical Theory and Computation, Vol. 10, Issue 9 https://doi.org/10.1021/ct500441q	journal	August 2014
Mechanism of Calcite Co-Orientation in the Sea Urchin Tooth Killian, Christopher E.; Metzler, Rebecca A.; Gong, Y. U. T. Journal of the American Chemical Society, Vol. 131, Issue 51 https://doi.org/10.1021/ja907063z	journal	December 2009
Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field Cygan, Randall T.; Liang, Jian-Jie; Kalinichev, Andrey G. The Journal of Physical Chemistry B, Vol. 108, Issue 4 https://doi.org/10.1021/jp0363287	journal	January 2004
Synthesis and Characterization of Gibbsite Nanostructures Liu, Ye; Ma, Ding; Blackley, Ross A. The Journal of Physical Chemistry C, Vol. 112, Issue 11 https://doi.org/10.1021/jp7101572	journal	February 2008
Free Energy Change of Aggregation of Nanoparticles Spagnoli, Dino; Banfield, Jillian F.; Parker, Stephen C. The Journal of Physical Chemistry C, Vol. 112, Issue 38 https://doi.org/10.1021/jp804966c	journal	August 2008
Interfacial Charging Phenomena of Aluminum (Hydr)oxides ^† Yong, Han; Van Riemsdijk, W. H. Langmuir, Vol. 15, Issue 18 https://doi.org/10.1021/la981301d	journal	August 1999
Mechanisms of Oriented Attachment of TiO ₂ Nanocrystals in Vacuum and Humid Environments: Reactive Molecular Dynamics Raju, Muralikrishna; van Duin, Adri C. T.; Fichthorn, Kristen A. Nano Letters, Vol. 14, Issue 4 https://doi.org/10.1021/nl404533k	journal	March 2014
Molecular Dynamics Simulation of the Aggregation of Titanium Dioxide Nanocrystals: Preferential Alignment Alimohammadi, Mozhgan; Fichthorn, Kristen A. Nano Letters, Vol. 9, Issue 12 https://doi.org/10.1021/nl9024215	journal	December 2009
Universality in colloid aggregation Lin, M. Y.; Lindsay, H. M.; Weitz, D. A. Nature, Vol. 339, Issue 6223 https://doi.org/10.1038/339360a0	journal	June 1989
Direction-specific interaction forces underlying zinc oxide crystal growth by oriented attachment Zhang, X.; Shen, Z.; Liu, J. Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/s41467-017-00844-6	journal	October 2017
In-situ liquid cell transmission electron microscopy investigation on oriented attachment of gold nanoparticles Zhu, Chao; Liang, Suxia; Song, Erhong Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-02925-6	journal	January 2018
Connecting energetics to dynamics in particle growth by oriented attachment using real-time observations Liu, Lili; Nakouzi, Elias; Sushko, Maria L. Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-14719-w	journal	February 2020
Accessing crystal–crystal interaction forces with oriented nanocrystal atomic force microscopy probes Zhang, Xin; He, Yang; Liu, Jia Nature Protocols, Vol. 13, Issue 9 https://doi.org/10.1038/s41596-018-0027-4	journal	September 2018
Aggregation-induced growth and transformation of β-FeOOH nanorods to micron-sized α-Fe ₂ O ₃ spindles Frandsen, Cathrine; Legg, Benjamin A.; Comolli, Luis R. CrystEngComm, Vol. 16, Issue 8 https://doi.org/10.1039/C3CE40983J	journal	January 2014
The origin of facet selectivity and alignment in anatase TiO ₂ nanoparticles in electrolyte solutions: implications for oriented attachment in metal oxides Sushko, M. L.; Rosso, K. M. Nanoscale, Vol. 8, Issue 47 https://doi.org/10.1039/C6NR06953C	journal	January 2016
Atomic force microscopy study of the growth mechanism of gibbsite crystals Freij, Sawsan J.; Parkinson, Gordon M.; Reyhani, Manijeh M. Physical Chemistry Chemical Physics, Vol. 6, Issue 5 https://doi.org/10.1039/b312505j	journal	January 2004
Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems Darden, Tom; York, Darrin; Pedersen, Lee The Journal of Chemical Physics, Vol. 98, Issue 12 https://doi.org/10.1063/1.464397	journal	June 1993
A systematic study of water models for molecular simulation: Derivation of water models optimized for use with a reaction field van der Spoel, David; van Maaren, Paul J.; Berendsen, Herman J. C. The Journal of Chemical Physics, Vol. 108, Issue 24 https://doi.org/10.1063/1.476482	journal	June 1998
Analysis of the hydrogen bonding and vibrational spectra of supercritical model water by molecular dynamics simulations Martı́, J. The Journal of Chemical Physics, Vol. 110, Issue 14 https://doi.org/10.1063/1.478593	journal	April 1999
Polarizability effects in molecular dynamics simulations of the graphene-water interface Ho, Tuan A.; Striolo, Alberto The Journal of Chemical Physics, Vol. 138, Issue 5 https://doi.org/10.1063/1.4789583	journal	February 2013
On the temperature dependence of liquid structure Piskulich, Zeke A.; Thompson, Ward H. The Journal of Chemical Physics, Vol. 152, Issue 1 https://doi.org/10.1063/1.5135932	journal	January 2020
A molecular dynamics method for simulations in the canonical ensemble Nosé, Shūichi Molecular Physics, Vol. 52, Issue 2 https://doi.org/10.1080/00268978400101201	journal	June 1984
A molecular dynamics simulation of a water model with intramolecular degrees of freedom Teleman, Olle; Jönsson, Bo; Engström, Sven Molecular Physics, Vol. 60, Issue 1 https://doi.org/10.1080/00268978700100141	journal	January 1987
Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method Barducci, Alessandro; Bussi, Giovanni; Parrinello, Michele Physical Review Letters, Vol. 100, Issue 2 https://doi.org/10.1103/PhysRevLett.100.020603	journal	January 2008
Sea Urchin Spine Calcite Forms via a Transient Amorphous Calcium Carbonate Phase Politi, Y. Science, Vol. 306, Issue 5699 https://doi.org/10.1126/science.1102289	journal	November 2004
Direction-Specific Interactions Control Crystal Growth by Oriented Attachment Li, D.; Nielsen, M. H.; Lee, J. R. I. Science, Vol. 336, Issue 6084 https://doi.org/10.1126/science.1219643	journal	May 2012
Imperfect Oriented Attachment: Dislocation Generation in Defect-Free Nanocrystals Penn, R. Lee; Banfield, Jillian F. Science, Vol. 281, Issue 5379, p. 969-971 https://doi.org/10.1126/science.281.5379.969	journal	August 1998
Crystallization by particle attachment in synthetic, biogenic, and geologic environments De Yoreo, J. J.; Gilbert, P. U. P. A.; Sommerdijk, N. A. J. M. Science, Vol. 349, Issue 6247 https://doi.org/10.1126/science.aaa6760	journal	July 2015
Understanding the driving forces for crystal growth by oriented attachment through theory and simulations Sushko, Maria L. Journal of Materials Research, Vol. 34, Issue 17 https://doi.org/10.1557/jmr.2019.151	journal	May 2019
Oriented attachment and growth, twinning, polytypism, and formation of metastable phases; insights from nanocrystalline TiO ₂ Penn, R. Lee; Banfield, Jillian F. American Mineralogist, Vol. 83, Issue 9-10 https://doi.org/10.2138/am-1998-9-1016	journal	October 1998
Identification of Solid Phases in Saltcake from Hanford Site Waste Tanks Herting, D. L.; Cooke, G. A. https://doi.org/10.2172/808264	report	September 2002

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