DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Atomic scale insights into NaCl nucleation in nanoconfined environments

Journal Article · · Chemical Science
DOI: https://doi.org/10.1039/D4SC04042B · OSTI ID:2439339
ORCiD logo [1]; ORCiD logo [2]
  1. Institute for Physical Science and Technology, University of Maryland, College Park, MD 20742, USA
  2. Institute for Physical Science and Technology, University of Maryland, College Park, MD 20742, USA, Department of Chemistry and Biochemistry, University of Maryland, College Park, MD 20742, USA, University of Maryland Institute for Health Computing, Bethesda, Maryland 20852, USA

Nanoconfinement stabilizes the solid phase of NaCl in aqueous solutions.

Research Organization:
Univ. of Maryland, College Park, MD (United States)
Sponsoring Organization:
USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0021009
OSTI ID:
2439339
Journal Information:
Chemical Science, Journal Name: Chemical Science Journal Issue: 37 Vol. 15; ISSN 2041-6520; ISSN CSHCBM
Publisher:
Royal Society of Chemistry (RSC)Copyright Statement
Country of Publication:
United Kingdom
Language:
English

References (72)

Investigations of water/oxide interfaces by molecular dynamics simulations journal June 2021
Molecular simulation approaches to study crystal nucleation from solutions: Theoretical considerations and computational challenges journal November 2023
GROMACS: A message-passing parallel molecular dynamics implementation journal September 1995
PLUMED 2: New feathers for an old bird journal February 2014
Molecularly imprinted nanocapsule mimicking phosphotriesterase for the catalytic hydrolysis of organophosphorus pesticides journal January 2019
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers journal September 2015
Confined Water: Structure, Dynamics, and Thermodynamics journal August 2017
Confinement-Controlled Aqueous Chemistry within Nanometric Slit Pores: Focus Review journal May 2021
Ab Initio Simulations of Water/Metal Interfaces journal January 2022
Oxide– and Silicate–Water Interfaces and Their Roles in Technology and the Environment journal May 2023
Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations journal May 2016
Water at Interfaces journal April 2016
Molecular Structure and Modeling of Water–Air and Ice–Air Interfaces Monitored by Sum-Frequency Generation journal March 2020
CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems journal December 2021
Accelerating All-Atom Simulations and Gaining Mechanistic Understanding of Biophysical Systems through State Predictive Information Bottleneck journal April 2022
Quantifying the Relevance of Long-Range Forces for Crystal Nucleation in Water journal December 2023
Molecular Dynamics Simulations of Crystal Nucleation from Solution at Constant Chemical Potential journal October 2019
Influence of Long-Range Forces on the Transition States and Dynamics of NaCl Ion-Pair Dissociation in Water journal January 2022
Is the Local Ion Density Sufficient to Drive NaCl Nucleation from the Melt and Aqueous Solution? journal January 2024
Enhanced Sampling of Crystal Nucleation with Graph Representation Learnt Variables journal March 2024
Sodium Halide Adsorption and Water Structure at the α-Alumina(0001)/Water Interface journal June 2019
Exotic Two-Dimensional Structure: The First Case of Hexagonal NaCl journal April 2020
Confined Water’s Dielectric Constant Reduction Is Due to the Surrounding Low Dielectric Media and Not to Interfacial Molecular Ordering journal April 2021
Recent Progress toward Ab Initio Modeling of Electrocatalysis journal September 2021
Nucleation of Biomolecular Condensates from Finite-Sized Simulations journal February 2023
Probing Confinement Effects on the Infrared Spectra of Water with Deep Potential Molecular Dynamics Simulations journal June 2023
Finding Infinities in Nanoconfined Geothermal Electrolyte Static Dielectric Properties and Implications on Ion Adsorption/Pairing journal August 2023
Universal Reduction in Dielectric Response of Confined Fluids journal September 2020
Water Flow in Single-Wall Nanotubes: Oxygen Makes It Slip, Hydrogen Makes It Stick journal June 2022
Carbon Nanotube Dispersion in Solvents and Polymer Solutions: Mechanisms, Assembly, and Preferences journal October 2016
Transient Polymorphism in NaCl journal May 2013
Transition-Tempered Metadynamics: Robust, Convergent Metadynamics via On-the-Fly Transition Barrier Estimation journal August 2014
P-LINCS:  A Parallel Linear Constraint Solver for Molecular Simulation journal December 2007
The missing term in effective pair potentials journal November 1987
Cation Modifies Interfacial Water Structures on Platinum during Alkaline Hydrogen Electrocatalysis journal January 2024
Nucleation of NaCl from Aqueous Solution: Critical Sizes, Ion-Attachment Kinetics, and Rates journal October 2015
Charge Hydration Asymmetry: The Basic Principle and How to Use It to Test and Improve Water Models journal August 2012
A Time-Independent Free Energy Estimator for Metadynamics journal July 2014
Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations journal July 2008
Two-dimensional monolayer salt nanostructures can spontaneously aggregate rather than dissolve in dilute aqueous solutions journal September 2021
Molecular reactions at aqueous interfaces journal July 2020
Water at charged interfaces journal June 2021
Asymmetric response of interfacial water to applied electric fields journal June 2021
The first-principles phase diagram of monolayer nanoconfined water journal September 2022
Promoting transparency and reproducibility in enhanced molecular simulations journal July 2019
Using metadynamics to explore complex free-energy landscapes journal March 2020
Water dynamics at electrified graphene interfaces: a jump model perspective journal January 2020
Quantifying anisotropic dielectric response properties of nanoconfined water within graphene slit pores journal January 2020
Effect of water frustration on water oxidation catalysis in the nanoconfined interlayers of layered manganese oxides birnessite and buserite journal January 2021
Multiple pathways in NaCl homogeneous crystal nucleation journal January 2022
Canonical sampling through velocity rescaling journal January 2007
A smooth particle mesh Ewald method journal November 1995
Forward flux sampling calculation of homogeneous nucleation rates from aqueous NaCl solutions journal January 2018
Nucleation in aqueous NaCl solutions shifts from 1-step to 2-step mechanism on crossing the spinodal journal March 2019
Reaction coordinates and rate constants for liquid droplet nucleation: Quantifying the interplay between driving force and memory journal October 2019
State predictive information bottleneck journal April 2021
Anomalous water diffusion in salt solutions journal February 2014
Pathways to dewetting in hydrophobic confinement journal June 2015
Ion correlations drive charge overscreening and heterogeneous nucleation at solid–aqueous electrolyte interfaces journal August 2021
Driving and characterizing nucleation of urea and glycine polymorphs in water journal February 2023
Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method journal January 2008
Dielectric Profile of Interfacial Water and its Effect on Double-Layer Capacitance journal October 2011
Well-Tempered Metadynamics Converges Asymptotically journal June 2014
Enhancing Entropy and Enthalpy Fluctuations to Drive Crystallization in Atomistic Simulations journal July 2017
Nanoconfinement in Slit Pores Enhances Water Self-Dissociation journal July 2017
Microscopic Kinetics Pathway of Salt Crystallization in Graphene Nanocapillaries journal March 2021
Why Dissolving Salt in Water Decreases Its Dielectric Permittivity journal August 2023
The Carbon-Water Interface: Modeling Challenges and Opportunities for the Water-Energy Nexus journal June 2016
Understanding Hydrophobic Effects: Insights from Water Density Fluctuations journal March 2022
Adsorption at Nanoconfined Solid–Water Interfaces journal April 2023
T RANSITION P ATH S AMPLING : Throwing Ropes Over Rough Mountain Passes, in the Dark journal October 2002
Thermodynamics-inspired Explanations of Artificial Intelligence preprint January 2022