Solution and Interface Structure and Dynamics in Geochemistry: Gateway to Link Elementary Processes to Mineral Nucleation and Growth

Wang, Hsiu-Wen; Yuan, Ke; Rampal, Nikhil; Stack, Andrew G.

doi:10.1021/acs.cgd.1c00563

Title: Solution and Interface Structure and Dynamics in Geochemistry: Gateway to Link Elementary Processes to Mineral Nucleation and Growth

Journal Article · 14 December 2021 · Crystal Growth and Design

DOI: https://doi.org/10.1021/acs.cgd.1c00563 · OSTI ID:1883946

^[1];

^[2];

^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Columbia Univ., New York, NY (United States)

Our understanding of the process of mineral nucleation is starting to evolve from the solely thermodynamical aspects in classical nucleation theory toward a mechanistic study of reactions influenced by solvation structures of ions and their dynamics. A knowledge of how these atomic and molecular interactions respond to changing solution composition and/or the nature of an interface will form a fundamental foundation to understand rate-limiting reactions and processes for nucleation and growth. Here, we review recent advances from multidisciplinary experimental and computational approaches of the structure and dynamics of aqueous solutions and mineral–liquid interfaces that will influence rates of nucleation (and growth behavior) both homogeneously in aqueous solutions and heterogeneously at mineral–liquid interfaces. Furthermore, these processes include structure (and extent) of solute clustering, solvent degrees of freedom, and the presence of noninnocent charge-balancing ions, all of which can drive the selectivity and exert control over nucleation mechanisms. Similar controlling reactions can also occur at interfaces with the added complexities of how solute ions interact with and assemble on surface sites and use different mechanisms from bulk solutes, such as lateral solvent exchanges between distinct surface sites. To gain a predictive understanding of nucleation chemistry, we emphasize several key knowledge gaps that will need to be addressed in this field and highlight the importance of combining computations and experiments.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

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

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1883946

Journal Information:: Crystal Growth and Design, Journal Name: Crystal Growth and Design Journal Issue: 1 Vol. 22; ISSN 1528-7483

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (112)

Calcium Carbonate Polyamorphism and Its Role in Biomineralization: How Many Amorphous Calcium Carbonates Are There? Cartwright, Julyan H. E.; Checa, Antonio G.; Gale, Julian D. Angewandte Chemie International Edition, Vol. 51, Issue 48 https://doi.org/10.1002/anie.201203125	journal	November 2012
Water Dynamics from THz Spectroscopy Reveal the Locus of a Liquid-Liquid Binodal Limit in Aqueous CaCO ₃ Solutions Sebastiani, Federico; Wolf, Stefan L. P.; Born, Benjamin Angewandte Chemie International Edition, Vol. 56, Issue 2 https://doi.org/10.1002/anie.201610554	journal	December 2016
Uncovering the Atomistic Mechanism for Calcite Step Growth De La Pierre, Marco; Raiteri, Paolo; Stack, Andrew G. Angewandte Chemie International Edition, Vol. 56, Issue 29 https://doi.org/10.1002/anie.201701701	journal	April 2017
A Bio-inspired approach to controlled crystallization at the nanoscale Aizenberg, Joanna Bell Labs Technical Journal, Vol. 10, Issue 3 https://doi.org/10.1002/bltj.20108	journal	September 2005
The Nucleation Kinetics of Barium Sulfate in NaCl Solutions up to 6 m and 90°C He, Shiliang; Oddo, John E.; Tomson, Mason B. Journal of Colloid and Interface Science, Vol. 174, Issue 2 https://doi.org/10.1006/jcis.1995.1397	journal	September 1995
Influence of tetradecylamine chloride on the surface free-energy components and flotability of barite Chibowski, E.; Hołysz, L. Journal of Materials Science, Vol. 27, Issue 19 https://doi.org/10.1007/PL00020243	journal	January 1992
A method for the determination of precipitation induction periods Söhnel, O.; Mullin, J. W. Journal of Crystal Growth, Vol. 44, Issue 4 https://doi.org/10.1016/0022-0248(78)90002-7	journal	November 1978
Interfacial surface tension for crystallization and precipitation from aqueous solutions Bennema, P.; Söhnel, O. Journal of Crystal Growth, Vol. 102, Issue 3 https://doi.org/10.1016/0022-0248(90)90412-E	journal	May 1990
Water exchange on metal ions: experiments and simulations Helm, L.; Merbach, A. E. Coordination Chemistry Reviews, Vol. 187, Issue 1 https://doi.org/10.1016/S0010-8545(99)90232-1	journal	June 1999
The kinetics of nucleation of solid solutions from aqueous solutions: a new model for calculating non-equilibrium distribution coefficients Pina, C. M.; Putnis, A. Geochimica et Cosmochimica Acta, Vol. 66, Issue 2 https://doi.org/10.1016/S0016-7037(01)00770-0	journal	January 2002
The energetics of nanophase calcite Forbes, Tori Z.; Radha, A. V.; Navrotsky, Alexandra Geochimica et Cosmochimica Acta, Vol. 75, Issue 24 https://doi.org/10.1016/j.gca.2011.09.034	journal	December 2011
Theoretical insights into the dimerization mechanism of aluminum species at two different pH conditions Jin, Xiaoyan; Liao, Rongbao; Zhang, Ting Inorganica Chimica Acta, Vol. 520 https://doi.org/10.1016/j.ica.2021.120311	journal	May 2021
Molecular dynamics simulations of the electrical double layer on smectite surfaces contacting concentrated mixed electrolyte (NaCl–CaCl2) solutions Bourg, Ian C.; Sposito, Garrison Journal of Colloid and Interface Science, Vol. 360, Issue 2 https://doi.org/10.1016/j.jcis.2011.04.063	journal	August 2011
Correlating inter-particle forces and particle shape to shear-induced aggregation/fragmentation and rheology for dilute anisotropic particle suspensions: A complementary study via capillary rheometry and in-situ small and ultra-small angle X-ray scattering Krzysko, Anthony J.; Nakouzi, Elias; Zhang, Xin Journal of Colloid and Interface Science, Vol. 576 https://doi.org/10.1016/j.jcis.2020.04.016	journal	September 2020
On the determination of the kinetic pre-factor in classical nucleation theory Schmelzer, Jürn W. P. Journal of Non-Crystalline Solids, Vol. 356, Issue 52-54 https://doi.org/10.1016/j.jnoncrysol.2010.02.026	journal	December 2010
Local molecular environment drives speciation and reactivity of ion complexes in concentrated salt solution Rampal, Nikhil; Wang, Hsiu-Wen; Biriukov, Denys Journal of Molecular Liquids, Vol. 340 https://doi.org/10.1016/j.molliq.2021.116898	journal	October 2021
Opposing Effects of Impurity Ion Sr ²⁺ on the Heterogeneous Nucleation and Growth of Barite (BaSO ₄ ) Yuan, Ke; Starchenko, Vitalii; Rampal, Nikhil Crystal Growth & Design, Vol. 21, Issue 10 https://doi.org/10.1021/acs.cgd.1c00715	journal	September 2021
Role of CaCO ₃ ° Neutral Pair in Calcium Carbonate Crystallization Genovese, Damiano; Montalti, Marco; Otálora, Fermín Crystal Growth & Design, Vol. 16, Issue 8 https://doi.org/10.1021/acs.cgd.6b00276	journal	July 2016
Unraveling the Effects of Strontium Incorporation on Barite Growth—In Situ and Ex Situ Observations Using Multiscale Chemical Imaging Weber, Juliane; Bracco, Jacquelyn N.; Poplawsky, Jonathan D. Crystal Growth & Design, Vol. 18, Issue 9 https://doi.org/10.1021/acs.cgd.8b00839	journal	July 2018
In Silico Crystal Growth Rate Prediction for NaCl from Aqueous Solution Joswiak, Mark N.; Peters, Baron; Doherty, Michael F. Crystal Growth & Design, Vol. 18, Issue 10 https://doi.org/10.1021/acs.cgd.8b01184	journal	August 2018
Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations Sosso, Gabriele C.; Chen, Ji; Cox, Stephen J. Chemical Reviews, Vol. 116, Issue 12 https://doi.org/10.1021/acs.chemrev.5b00744	journal	May 2016
Internal Domains of Natural Porous Media Revealed: Critical Locations for Transport, Storage, and Chemical Reaction Zachara, John; Brantley, Sue; Chorover, Jon Environmental Science & Technology, Vol. 50, Issue 6 https://doi.org/10.1021/acs.est.5b05015	journal	February 2016
Solid-State Recrystallization Pathways of Sodium Aluminate Hydroxy Hydrates Graham, Trent R.; Gorniak, Rafal; Dembowski, Mateusz Inorganic Chemistry, Vol. 59, Issue 10 https://doi.org/10.1021/acs.inorgchem.0c00258	journal	April 2020
Mechanisms of Al ³⁺ Dimerization in Alkaline Solutions Pouvreau, Maxime; Martinez-Baez, Ernesto; Dembowski, Mateusz Inorganic Chemistry, Vol. 59, Issue 24 https://doi.org/10.1021/acs.inorgchem.0c02660	journal	November 2020
Theory-Guided Inelastic Neutron Scattering of Crystalline Alkaline Aluminate Salts Bearing Principal Motifs of Solution-State Species Prange, Micah P.; Graham, Trent R.; Gorniak, Rafal Inorganic Chemistry, Vol. 60, Issue 21 https://doi.org/10.1021/acs.inorgchem.1c02006	journal	October 2021
In Situ ²⁷ Al NMR Spectroscopy of Aluminate in Sodium Hydroxide Solutions above and below Saturation with Respect to Gibbsite Graham, Trent R.; Dembowski, Mateusz; Martinez-Baez, Ernesto Inorganic Chemistry, Vol. 57, Issue 19 https://doi.org/10.1021/acs.inorgchem.8b00617	journal	July 2018
Unraveling Gibbsite Transformation Pathways into LiAl-LDH in Concentrated Lithium Hydroxide Graham, Trent R.; Hu, Jian Zhi; Zhang, Xin Inorganic Chemistry, Vol. 58, Issue 18 https://doi.org/10.1021/acs.inorgchem.9b02000	journal	September 2019
Method for Accurately Predicting Solvation Structure Duignan, Timothy T.; Mundy, Christopher J.; Schenter, Gregory K. Journal of Chemical Theory and Computation, Vol. 16, Issue 8 https://doi.org/10.1021/acs.jctc.0c00300	journal	June 2020
Marcus Theory of Ion-Pairing Roy, Santanu; Baer, Marcel D.; Mundy, Christopher J. Journal of Chemical Theory and Computation, Vol. 13, Issue 8 https://doi.org/10.1021/acs.jctc.7b00332	journal	July 2017
Spectroscopic and Structural Characterization of Water-Shared Ion-Pairs in Aqueous Sodium and Lithium Hydroxide de Oliveira, Denilson Mendes; Bredt, Aria J.; Miller, Tierney C. The Journal of Physical Chemistry B, Vol. 125, Issue 5 https://doi.org/10.1021/acs.jpcb.0c10564	journal	January 2021
Structure and Dynamics of NaCl Ion Pairing in Solutions of Water and Methanol Kelley, Morgan; Donley, Amber; Clark, Sue The Journal of Physical Chemistry B, Vol. 119, Issue 51 https://doi.org/10.1021/acs.jpcb.5b07492	journal	December 2015
Deconstructing Free Energies in the Law of Matching Water Affinities Shi, Yu; Beck, Thomas The Journal of Physical Chemistry B, Vol. 121, Issue 9 https://doi.org/10.1021/acs.jpcb.7b00104	journal	February 2017
Frustration vs Prenucleation: Understanding the Surprising Stability of Supersaturated Sodium Thiosulfate Solutions Reichenbach, Judith; Wynne, Klaas The Journal of Physical Chemistry B, Vol. 122, Issue 30 https://doi.org/10.1021/acs.jpcb.8b04112	journal	July 2018
Ab Initio Molecular Dynamics Reveal Spectroscopic Siblings and Ion Pairing as New Challenges for Elucidating Prenucleation Aluminum Speciation Pouvreau, Maxime; Dembowski, Mateusz; Clark, Sue B. The Journal of Physical Chemistry B, Vol. 122, Issue 29 https://doi.org/10.1021/acs.jpcb.8b04377	journal	June 2018
Decoding Oxyanion Aqueous Solvation Structure: A Potassium Nitrate Example at Saturation Wang, Hsiu-Wen; Vlcek, Lukas; Neuefeind, Joerg C. The Journal of Physical Chemistry B, Vol. 122, Issue 30 https://doi.org/10.1021/acs.jpcb.8b05895	journal	July 2018
Coupled Multimodal Dynamics of Hydrogen-Containing Ion Networks in Water-Deficient, Sodium Hydroxide-Aluminate Solutions Graham, Trent R.; Semrouni, David; Mamontov, Eugene The Journal of Physical Chemistry B, Vol. 122, Issue 50 https://doi.org/10.1021/acs.jpcb.8b09375	journal	November 2018
²⁷ Al Pulsed Field Gradient, Diffusion–NMR Spectroscopy of Solvation Dynamics and Ion Pairing in Alkaline Aluminate Solutions Graham, Trent R.; Han, Kee Sung; Dembowski, Mateusz The Journal of Physical Chemistry B, Vol. 122, Issue 48 https://doi.org/10.1021/acs.jpcb.8b10145	journal	October 2018
Pb Sorption at the Barite (001)–Water Interface Bracco, Jacquelyn N.; Lee, Sang Soo; Braha, Inva The Journal of Physical Chemistry C, Vol. 124, Issue 40 https://doi.org/10.1021/acs.jpcc.0c03842	journal	September 2020
Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation Raiteri, Paolo; Demichelis, Raffaella; Gale, Julian D. The Journal of Physical Chemistry C, Vol. 119, Issue 43 https://doi.org/10.1021/acs.jpcc.5b07532	journal	October 2015
Hydration Structure of the Barite (001)–Water Interface: Comparison of X-ray Reflectivity with Molecular Dynamics Simulations Bracco, Jacquelyn N.; Lee, Sang Soo; Stubbs, Joanne E. The Journal of Physical Chemistry C, Vol. 121, Issue 22 https://doi.org/10.1021/acs.jpcc.7b02943	journal	May 2017
Reaction-Driven Nucleation Theory Wall, Matthew A.; Cossairt, Brandi M.; Liu, Jonathan T. C. The Journal of Physical Chemistry C, Vol. 122, Issue 17 https://doi.org/10.1021/acs.jpcc.8b01368	journal	March 2018
Simultaneous Adsorption and Incorporation of Sr ²⁺ at the Barite (001)–Water Interface Bracco, Jacquelyn N.; Lee, Sang Soo; Stubbs, Joanne E. The Journal of Physical Chemistry C, Vol. 123, Issue 2 https://doi.org/10.1021/acs.jpcc.8b08848	journal	December 2018
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
Countercations Control Local Specific Bonding Interactions and Nucleation Mechanisms in Concentrated Water-in-Salt Solutions Wang, Hsiu-Wen; Graham, Trent R.; Mamontov, Eugene The Journal of Physical Chemistry Letters, Vol. 10, Issue 12 https://doi.org/10.1021/acs.jpclett.9b01416	journal	May 2019
Heterogeneous Nucleation and Growth of Barium Sulfate at Organic–Water Interfaces: Interplay between Surface Hydrophobicity and Ba ²⁺ Adsorption Dai, Chong; Stack, Andrew G.; Koishi, Ayumi Langmuir, Vol. 32, Issue 21 https://doi.org/10.1021/acs.langmuir.6b01036	journal	May 2016
Effects of Ionic Strength, Salt, and pH on Aggregation of Boehmite Nanocrystals: Tumbler Small-Angle Neutron and X-ray Scattering and Imaging Analysis Anovitz, L. M.; Zhang, X.; Soltis, J. Langmuir, Vol. 34, Issue 51 https://doi.org/10.1021/acs.langmuir.8b00865	journal	October 2018
Calcite Growth Rates As a Function of Aqueous Calcium-to-Carbonate Ratio, Saturation Index, and Inhibitor Concentration: Insight into the Mechanism of Reaction and Poisoning by Strontium Bracco, Jacquelyn N.; Grantham, Meg C.; Stack, Andrew G. Crystal Growth & Design, Vol. 12, Issue 7 https://doi.org/10.1021/cg300350k	journal	June 2012
Magnesite Step Growth Rates as a Function of the Aqueous Magnesium:Carbonate Ratio Bracco, Jacquelyn N.; Stack, Andrew G.; Higgins, Steven R. Crystal Growth & Design, Vol. 14, Issue 11 https://doi.org/10.1021/cg501203g	journal	October 2014
Self-Assembled Monolayers as Templates for Heme Crystallization Wang, Xuefeng; Ingall, Ellery; Lai, Barry Crystal Growth & Design, Vol. 10, Issue 2 https://doi.org/10.1021/cg901177c	journal	February 2010
Ligand Substitution Reactions at Inorganic Centers ^† Richens, David T. Chemical Reviews, Vol. 105, Issue 6 https://doi.org/10.1021/cr030705u	journal	June 2005
Ion Pairing Marcus, Yizhak; Hefter, Glenn Chemical Reviews, Vol. 106, Issue 11 https://doi.org/10.1021/cr040087x	journal	November 2006
Pyromorphite Growth on Lead-Sulfide Surfaces Stack, Andrew G.; Erni, Rolf; Browning, Nigel D. Environmental Science & Technology, Vol. 38, Issue 21 https://doi.org/10.1021/es049487s	journal	November 2004
In Situ Determination of Interfacial Energies between Heterogeneously Nucleated CaCO ₃ and Quartz Substrates: Thermodynamics of CO ₂ Mineral Trapping Fernandez-Martinez, Alejandro; Hu, Yandi; Lee, Byeongdu Environmental Science & Technology, Vol. 47, Issue 1 https://doi.org/10.1021/es3014826	journal	June 2012
Interfacial Energies for Heterogeneous Nucleation of Calcium Carbonate on Mica and Quartz Li, Qingyun; Fernandez-Martinez, Alejandro; Lee, Byeongdu Environmental Science & Technology, Vol. 48, Issue 10 https://doi.org/10.1021/es405141j	journal	May 2014
Equilibria in the Systems Na ₂ O–SiO ₂ –H ₂ O and Na ₂ O–Al ₂ O ₃ –H ₂ O at 25°C. Sprauer, J. W.; Pearce, D. W. The Journal of Physical Chemistry, Vol. 44, Issue 7 https://doi.org/10.1021/j150403a009	journal	July 1940
Templating and Supersaturation-Driven Anti-Templating: Principles of Biomineral Architecture Liu, Xiang Y.; Lim, See Wai Journal of the American Chemical Society, Vol. 125, Issue 4 https://doi.org/10.1021/ja020355d	journal	December 2002
Water Is the Key to Nonclassical Nucleation of Amorphous Calcium Carbonate Raiteri, Paolo; Gale, Julian D. Journal of the American Chemical Society, Vol. 132, Issue 49 https://doi.org/10.1021/ja108508k	journal	December 2010
Accurate Rates of the Complex Mechanisms for Growth and Dissolution of Minerals Using a Combination of Rare-Event Theories Stack, Andrew G.; Raiteri, Paolo; Gale, Julian D. Journal of the American Chemical Society, Vol. 134, Issue 1 https://doi.org/10.1021/ja204714k	journal	July 2011
Structure and Stability of SnO ₂ Nanocrystals and Surface-Bound Water Species Wang, Hsiu-Wen; Wesolowski, David J.; Proffen, Thomas E. Journal of the American Chemical Society, Vol. 135, Issue 18 https://doi.org/10.1021/ja312030e	journal	April 2013
Nucleation of NaCl from Aqueous Solution: Critical Sizes, Ion-Attachment Kinetics, and Rates Zimmermann, Nils E. R.; Vorselaars, Bart; Quigley, David Journal of the American Chemical Society, Vol. 137, Issue 41 https://doi.org/10.1021/jacs.5b08098	journal	October 2015
Influence of Countercation Hydration Enthalpies on the Formation of Molecular Complexes: A Thorium–Nitrate Example Jin, Geng Bang; Lin, Jian; Estes, Shanna L. Journal of the American Chemical Society, Vol. 139, Issue 49 https://doi.org/10.1021/jacs.7b09363	journal	November 2017
The MSXX Force Field for the Barium Sulfate−Water Interface Jang, Yun Hee; Chang, Xiao Yan; Blanco, Mario The Journal of Physical Chemistry B, Vol. 106, Issue 38 https://doi.org/10.1021/jp0133900	journal	September 2002
Atomistic Simulation of the Dissociative Adsorption of Water on Calcite Surfaces Kerisit, Sebastien; Parker, Stephen C.; Harding, John H. The Journal of Physical Chemistry B, Vol. 107, Issue 31 https://doi.org/10.1021/jp034201b	journal	August 2003
Dynamics and Structure of Hydration Water on Rutile and Cassiterite Nanopowders Studied by Quasielastic Neutron Scattering and Molecular Dynamics Simulations Mamontov, E.; Vlcek, L.; Wesolowski, D. J. The Journal of Physical Chemistry C, Vol. 111, Issue 11 https://doi.org/10.1021/jp067242r	journal	February 2007
Relationship between the Phase Diagram, the Glass-Forming Ability, and the Fragility of a Water/Salt Mixture Kobayashi, Mika; Tanaka, Hajime The Journal of Physical Chemistry B, Vol. 115, Issue 48 https://doi.org/10.1021/jp203855c	journal	December 2011
Is the Calcite–Water Interface Understood? Direct Comparisons of Molecular Dynamics Simulations with Specular X-ray Reflectivity Data Fenter, Paul; Kerisit, Sebastien; Raiteri, Paolo The Journal of Physical Chemistry C, Vol. 117, Issue 10 https://doi.org/10.1021/jp310943s	journal	February 2013
Vibrational Density of States of Strongly H-Bonded Interfacial Water: Insights from Inelastic Neutron Scattering and Theory Wang, Hsiu-Wen; DelloStritto, Mark J.; Kumar, Nitin The Journal of Physical Chemistry C, Vol. 118, Issue 20 https://doi.org/10.1021/jp500954v	journal	May 2014
Dynamics of Hydration Water on Rutile Studied by Backscattering Neutron Spectroscopy and Molecular Dynamics Simulation Mamontov, E.; Wesolowski, D. J.; Vlcek, L. The Journal of Physical Chemistry C, Vol. 112, Issue 32 https://doi.org/10.1021/jp711965x	journal	July 2008
A Molecular Dynamics Study of Alkaline Earth Metal−Chloride Complexation in Aqueous Solution Larentzos, James P.; Criscenti, Louise J. The Journal of Physical Chemistry B, Vol. 112, Issue 45 https://doi.org/10.1021/jp802771w	journal	November 2008
Molecular Dynamics Simulations of Solvation and Kink Site Formation at the {001} Barite−Water Interface Stack, Andrew G. The Journal of Physical Chemistry C, Vol. 113, Issue 6 https://doi.org/10.1021/jp8062993	journal	November 2008
Ion Pairing in Molecular Simulations of Aqueous Alkali Halide Solutions Fennell, Christopher J.; Bizjak, Alan; Vlachy, Vojko The Journal of Physical Chemistry B, Vol. 113, Issue 19 https://doi.org/10.1021/jp809782z	journal	May 2009
Derivation of an Accurate Force-Field for Simulating the Growth of Calcium Carbonate from Aqueous Solution: A New Model for the Calcite−Water Interface Raiteri, Paolo; Gale, Julian D.; Quigley, David The Journal of Physical Chemistry C, Vol. 114, Issue 13 https://doi.org/10.1021/jp910977a	journal	February 2010
Hydration Shell Exchange Kinetics: An MD Study for Na ⁺ (aq) Rey, Rossend; Hynes, James T. The Journal of Physical Chemistry, Vol. 100, Issue 14 https://doi.org/10.1021/jp953429z	journal	January 1996
Concentration Effects in Aqueous NaCl Solutions. A Molecular Dynamics Simulation Lyubartsev, Alexander P.; Laaksonen, Aatto The Journal of Physical Chemistry, Vol. 100, Issue 40 https://doi.org/10.1021/jp961317h	journal	January 1996
Molecular Dynamics Study of the Structure and Dynamics of the Hydration Shell of Alkaline and Alkaline-Earth Metal Cations Obst, Stefan; Bradaczek, Hans The Journal of Physical Chemistry, Vol. 100, Issue 39 https://doi.org/10.1021/jp961384b	journal	January 1996
Direct Visualization of Single Ions in the Stern Layer of Calcite Ricci, Maria; Spijker, Peter; Stellacci, Francesco Langmuir, Vol. 29, Issue 7 https://doi.org/10.1021/la3044736	journal	February 2013
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
Why small? The use of small inorganic clusters to understand mineral surface and dissolution reactions in geochemistry Casey, William H. Reviews of Geophysics, Vol. 41, Issue 2 https://doi.org/10.1029/2002RG000118	journal	January 2003
Stable prenucleation mineral clusters are liquid-like ionic polymers Demichelis, Raffaella; Raiteri, Paolo; Gale, Julian D. Nature Communications, Vol. 2, Issue 1 https://doi.org/10.1038/ncomms1604	journal	September 2011
Water-induced correlation between single ions imaged at the solid–liquid interface Ricci, Maria; Spijker, Peter; Voïtchovsky, Kislon Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms5400	journal	July 2014
Metastable structures and isotope exchange reactions in polyoxometalate ions provide a molecular view of oxide dissolution Rustad, James R.; Casey, William H. Nature Materials, Vol. 11, Issue 3 https://doi.org/10.1038/nmat3203	journal	January 2012
Solvents can control solute molecular identity Widmer, Devon. R.; Schwartz, Benjamin J. Nature Chemistry, Vol. 10, Issue 9 https://doi.org/10.1038/s41557-018-0066-z	journal	May 2018
Quantitative determination of an aluminate dimer in concentrated alkaline aluminate solutions by Raman spectroscopy Sipos, Pál; May, Peter M.; Hefter, Glenn Dalton Trans., Issue 2 https://doi.org/10.1039/B508838K	journal	January 2006
Pre-nucleation clusters as solute precursors in crystallisation Gebauer, Denis; Kellermeier, Matthias; Gale, Julian D. Chem. Soc. Rev., Vol. 43, Issue 7 https://doi.org/10.1039/C3CS60451A	journal	January 2014
Precise determination of water exchanges on a mineral surface Stack, Andrew G.; Borreguero, Jose M.; Prisk, Timothy R. Physical Chemistry Chemical Physics, Vol. 18, Issue 41 https://doi.org/10.1039/C6CP05836A	journal	January 2016
Resolving local configurational contributions to X-ray and neutron radial distribution functions within solutions of concentrated electrolytes – a case study of concentrated NaOH Semrouni, David; Wang, Hsiu-Wen; Clark, Sue B. Physical Chemistry Chemical Physics, Vol. 21, Issue 13 https://doi.org/10.1039/C8CP06802J	journal	January 2019
Capturing an amorphous BaSO ₄ intermediate precursor to barite Ruiz-Agudo, Cristina; McDonogh, David; Avaro, Jonathan Thomas CrystEngComm, Vol. 22, Issue 8 https://doi.org/10.1039/C9CE01555H	journal	January 2020
Aqueous solvation of the chloride ion revisited with density functional theory: impact of correlation and exchange approximations DelloStritto, Mark; Xu, Jianhang; Wu, Xifan Physical Chemistry Chemical Physics, Vol. 22, Issue 19 https://doi.org/10.1039/C9CP06821J	journal	January 2020
Influence of soluble oligomeric aluminum on precipitation in the Al–KOH–H ₂ O system Dembowski, Mateusz; Graham, Trent R.; Reynolds, Jacob G. Physical Chemistry Chemical Physics, Vol. 22, Issue 42 https://doi.org/10.1039/D0CP04820H	journal	January 2020
Inference of principal species in caustic aluminate solutions through solid-state spectroscopic characterization Dembowski, Mateusz; Prange, Micah P.; Pouvreau, Maxime Dalton Transactions, Vol. 49, Issue 18 https://doi.org/10.1039/D0DT00229A	journal	January 2020
Aqueous divalent metal–nitrate interactions: hydration versus ion pairing Xu, Man; Larentzos, James P.; Roshdy, Mazen Physical Chemistry Chemical Physics, Vol. 10, Issue 32 https://doi.org/10.1039/b807090n	journal	January 2008
On the coupling between molecular diffusion and solvation shell exchange Møller, Klaus B.; Rey, Rossend; Masia, Marco The Journal of Chemical Physics, Vol. 122, Issue 11 https://doi.org/10.1063/1.1863172	journal	March 2005
Ab initio molecular dynamics calculations of ion hydration free energies Leung, Kevin; Rempe, Susan B.; von Lilienfeld, O. Anatole The Journal of Chemical Physics, Vol. 130, Issue 20 https://doi.org/10.1063/1.3137054	journal	May 2009
Density, structure, and dynamics of water: The effect of van der Waals interactions Wang, Jue; Román-Pérez, G.; Soler, Jose M. The Journal of Chemical Physics, Vol. 134, Issue 2 https://doi.org/10.1063/1.3521268	journal	January 2011
Reconciling disparate views of template-directed nucleation through measurement of calcite nucleation kinetics and binding energies Hamm, L. M.; Giuffre, A. J.; Han, N. Proceedings of the National Academy of Sciences, Vol. 111, Issue 4 https://doi.org/10.1073/pnas.1312369111	journal	January 2014
A classical view on nonclassical nucleation Smeets, Paul J. M.; Finney, Aaron R.; Habraken, Wouter J. E. M. Proceedings of the National Academy of Sciences, Vol. 114, Issue 38 https://doi.org/10.1073/pnas.1700342114	journal	September 2017
Organic–mineral interfacial chemistry drives heterogeneous nucleation of Sr-rich (Ba _x , Sr _{1− x} )SO ₄ from undersaturated solution Deng, Ning; Stack, Andrew G.; Weber, Juliane Proceedings of the National Academy of Sciences, Vol. 116, Issue 27 https://doi.org/10.1073/pnas.1821065116	journal	May 2019
A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory Bankura, Arindam; Santra, Biswajit; DiStasio, Robert A. Molecular Physics, Vol. 113, Issue 17-18 https://doi.org/10.1080/00268976.2015.1059959	journal	July 2015
The dynamics of water molecules in ionic solution. I. The application of quasi-elastic neutron scattering to the study of translational diffusive proton motion Salmon, P. S. Journal of Physics C: Solid State Physics, Vol. 20, Issue 11 https://doi.org/10.1088/0022-3719/20/11/003	journal	April 1987
Ion pairing in ionic liquids Kirchner, Barbara; Malberg, Friedrich; Firaha, Dzmitry S. Journal of Physics: Condensed Matter, Vol. 27, Issue 46 https://doi.org/10.1088/0953-8984/27/46/463002	journal	October 2015
Nanoscale Mapping of the Directional Flow Patterns at Liquid-Solid Interfaces Piantanida, Luca; Payam, Amir F.; Zhong, Jing Physical Review Applied, Vol. 13, Issue 6 https://doi.org/10.1103/PhysRevApplied.13.064003	journal	June 2020
Possible Link of the V -Shaped Phase Diagram to the Glass-Forming Ability and Fragility in a Water-Salt Mixture Kobayashi, Mika; Tanaka, Hajime Physical Review Letters, Vol. 106, Issue 12 https://doi.org/10.1103/PhysRevLett.106.125703	journal	March 2011
An overview of the fundamentals of the chemistry of silica with relevance to biosilicification and technological advances: Fundamentals of silica chemistry Belton, David J.; Deschaume, Olivier; Perry, Carole C. FEBS Journal, Vol. 279, Issue 10 https://doi.org/10.1111/j.1742-4658.2012.08531.x	journal	April 2012
Supersaturated calcium carbonate solutions are classical Henzler, Katja; Fetisov, Evgenii O.; Galib, Mirza Science Advances, Vol. 4, Issue 1 https://doi.org/10.1126/sciadv.aao6283	journal	January 2018
Kinetic Evidence for Five-Coordination in AlOH(aq)2+ Ion Swaddle, T. W. Science, Vol. 308, Issue 5727 https://doi.org/10.1126/science.1110231	journal	June 2005
Stable Prenucleation Calcium Carbonate Clusters Gebauer, Denis; Völkel, Antje; Cölfen, Helmut Science, Vol. 322, Issue 5909 https://doi.org/10.1126/science.1164271	journal	December 2008
Microscopic Evidence for Liquid-Liquid Separation in Supersaturated CaCO3 Solutions Wallace, A. F.; Hedges, L. O.; Fernandez-Martinez, A. Science, Vol. 341, Issue 6148 https://doi.org/10.1126/science.1230915	journal	August 2013
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
Phase Study of the System Na ₂ O−Al ₂ O ₃ −H ₂ O Qiu, Guofang; Chen, Nianyi Canadian Metallurgical Quarterly, Vol. 36, Issue 2 https://doi.org/10.1179/cmq.1997.36.2.111	journal	April 1997
Principles of Crystal Nucleation and Growth De Yoreo, J. J. Reviews in Mineralogy and Geochemistry, Vol. 54, Issue 1 https://doi.org/10.2113/0540057	journal	January 2003
Precipitation in Pores: A Geochemical Frontier Stack, Andrew G. Reviews in Mineralogy and Geochemistry, Vol. 80, Issue 1 https://doi.org/10.2138/rmg.2015.80.05	journal	January 2015
On classical and non-classical views on nucleation Gebauer, Denis; Raiteri, Paolo; Gale, Julian D. American Journal of Science, Vol. 318, Issue 9 https://doi.org/10.2475/09.2018.05	journal	November 2018

Similar Records

Nanoscale Structure and Dynamics in Geochemical Systems

Journal Article · 2021 · Elements · OSTI ID:1819580

Stack, Andrew G.; Wang, Hsiu-Wen; Cole, David R.

Ion redistributions at interfaces facilitate nucleation and growth of branched Ag₃PO₄ polypods

Journal Article · 2020 · Materials Letters · OSTI ID:1634900

Ren, Peng; Wang, Bin; Hu, Shenyang; +1 more

Pore-Scale Modeling of Mineral Growth and Nucleation in Reactive Flow

Journal Article · 2022 · Frontiers in Water · OSTI ID:1840064

Starchenko, Vitalii

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Crystallization
Free energy
Ions
Nucleation
Solution chemistry

Title: Solution and Interface Structure and Dynamics in Geochemistry: Gateway to Link Elementary Processes to Mineral Nucleation and Growth

Citation Formats

References (112)

Similar Records

Related Subjects