4.5 Article

Dynamics of Aqueous Electrolyte Solutions: Challenges for Simulations

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

The Madrid-2019 force field for electrolytes in water using TIP4P/2005 and scaled charges: Extension to the ions F-, Br-, I-, Rb+, and Cs+

S. Blazquez et al.

Summary: This work presents an extension of the Madrid-2019 force field, which adds several ions and accurately describes the properties of aqueous solutions. The developed force field shows good agreement with experimental results and provides insights on the ion pair effects in electrolyte solutions.

JOURNAL OF CHEMICAL PHYSICS (2022)

Article Chemistry, Physical

Hydrodynamic slip of alkali chloride solutions in uncharged graphene nanochannels

Amith Kunhunni et al.

Summary: Using non-equilibrium molecular dynamics simulations, this study investigates the effect of concentration and alkali cation types on the hydrodynamic slip of aqueous alkali chloride solutions in uncharged graphene nanochannels. The results demonstrate that the hydrodynamic slip length decreases with increasing salt concentration, with NaCl solution showing the highest reduction.

JOURNAL OF CHEMICAL PHYSICS (2022)

Article Chemistry, Physical

A deep potential model with long-range electrostatic interactions

Linfeng Zhang et al.

Summary: Researchers have extended the deep potential model to approximate the long-range electrostatic interaction between ions and valence electrons, improving the accuracy and predictive power of the model.

JOURNAL OF CHEMICAL PHYSICS (2022)

Article Chemistry, Physical

The good, the bad, and the hidden in neutron scattering and molecular dynamics of ionic aqueous solutions

Denys Biriukov et al.

Summary: This study characterizes a concentrated CaCl2 solution and investigates ion pairing using neutron diffraction, chloride isotopic substitution, and molecular dynamics simulations. The dominant type of ion pairing is found to be solvent-shared, while contact ion pairing is insignificant even at high concentrations. Results also show that existing molecular dynamics models accurately reproduce most of the experimental data, but they tend to overestimate the extent of ion pairing.

JOURNAL OF CHEMICAL PHYSICS (2022)

Article Multidisciplinary Sciences

E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials

Simon Batzner et al.

Summary: This paper introduces an E(3)-equivariant deep learning method for accelerating molecular dynamics simulations. The method shows state-of-the-art accuracy and remarkable sample efficiency in faithfully describing the dynamics of complex systems. The Neural Equivariant Interatomic Potentials (NequIP) approach employs E(3)-equivariant convolutions to interact with geometric tensors, resulting in a more information-rich and faithful representation of atomic environments. NequIP outperforms existing models with significantly fewer training data, challenging the commonly held belief about the necessity of massive training sets for deep neural networks.

NATURE COMMUNICATIONS (2022)

Article Chemistry, Physical

DP Compress: A Model Compression Scheme for Generating Efficient Deep Potential Models

Denghui Lu et al.

Summary: This article introduces a model compression scheme to enhance the performance of deep learning-based potential energy surface models. Through testing different physical properties of various systems, the accuracy of this compression scheme is demonstrated.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)

Article Chemistry, Physical

How Good Is the Density-Corrected SCAN Functional for Neutral and Ionic Aqueous Systems, and What Is So Right about the Hartree- Fock Density?

Saswata Dasgupta et al.

Summary: This study focuses on the accuracy of density-corrected DFT for various aqueous systems, finding that DC-SCAN shows remarkable consistency and reduces density-driven errors.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)

Article Chemistry, Multidisciplinary

Time-resolved terahertz-Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water

Vasileios Balos et al.

Summary: The solvation of ions alters the properties of water, and the underlying mechanism is believed to be the disruption of water's hydrogen-bonding network caused by ions. This study investigates the dissipation of energy in salt solutions and reveals that highly charged cations enhance the rotational-to-translational energy transfer, while highly charged anions reduce it. Molecular dynamics simulations provide insights into the changes in the hydrogen-bond strength between water molecules induced by cations and anions.

NATURE CHEMISTRY (2022)

Article Multidisciplinary Sciences

Homogeneous ice nucleation in an ab initio machine-learning model of water

Pablo M. Piaggi et al.

Summary: Molecular simulations based on machine-learning models and density-functional theory have provided insights into the mechanism of homogeneous ice nucleation. The results are in good agreement with experimental measurements, and the impact of factors such as thermodynamic driving force, interfacial free energy, and stacking disorder on nucleation rates has been studied.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2022)

Article Chemistry, Physical

Modeling Chemical Reactions in Alkali Carbonate-Hydroxide Electrolytes with Deep Learning Potentials

Anirban Mondal et al.

Summary: Researchers developed a deep potential machine learning model for simulating chemical reactions in molten alkali carbonate-hydroxide electrolyte containing dissolved CO2. They tested the model against density functional theory calculations and found it accurately simulated the reactions in the melt and extended the observation time.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)

Article Chemistry, Physical

On water reorientation dynamics in cation hydration shells

Eva Pluharova et al.

Summary: The effects of ions on the properties of liquid water are crucial for biological and technological processes. Through simulations and modeling, a framework has been developed to understand the influence of solutes and interfaces on water reorientation dynamics. A scaled-charge approach can accurately replicate experimental trends without the need for ab initio descriptions.

JOURNAL OF MOLECULAR LIQUIDS (2022)

Article Chemistry, Physical

Polarizable force fields for accurate molecular simulations of aqueous solutions of electrolytes, crystalline salts, and solubility: Li+, Na+, K+, Rb+ F-, Cl-, Br-, I-

Jan Dockal et al.

Summary: This article develops and studies polarizable microscopic models and force fields for molecular simulations of alkali halide electrolyte aqueous solutions, their crystals, and phase equilibria. The refined force fields accurately predict the properties of crystals and aqueous solutions, making them suitable for various applications.

JOURNAL OF MOLECULAR LIQUIDS (2022)

Article Chemistry, Physical

Towards predictive design of electrolyte solutions by accelerating ab initio simulation with neural networks

Junji Zhang et al.

Summary: Electrolyte solutions are crucial in materials chemistry applications, but determining their properties from first principles remains challenging. Recent advances in deep learning, particularly equivariant neural network potentials, offer a potential solution by accelerating sampling of electrolyte solution configurations.

JOURNAL OF MATERIALS CHEMISTRY A (2022)

Article Chemistry, Physical

When do short-range atomistic machine-learning models fall short?

Shuwen Yue et al.

Summary: This study explores the impact of long-range interactions on atomistic machine-learning models, revealing that while short-range models are sufficient for predicting condensed liquid phases, they fall short in representing cluster and vapor phase properties. The findings provide an improved understanding of the role and necessity of long-range interactions in machine learning models.

JOURNAL OF CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

Single-Particle Dynamics at the Intrinsic Surface of Aqueous Alkali Halide Solutions

Gyoergy Hantal et al.

Summary: In this study, the single-particle dynamics at the liquid-vapor interface of several alkali halide solutions were investigated. It was found that anions tend to reside longer in the first molecular layer compared to cations, which make quick excursions into it.

JOURNAL OF PHYSICAL CHEMISTRY B (2021)

Article Chemistry, Physical

Molecular Simulations of Aqueous Electrolytes: Role of Explicit Inclusion of Charge Transfer into Force Fields

Max L. Berkowitz

Summary: By utilizing an explicit charge transfer force field, simulations of aqueous salt solutions can accurately calculate the self-diffusion of water, providing quantitative agreement with experimental results. This suggests that the inclusion of charge transfer in force fields introduces new physics that were missing in previous simulations of aqueous electrolytes.

JOURNAL OF PHYSICAL CHEMISTRY B (2021)

Article Chemistry, Physical

Self-interaction correction in water-ion clusters

Kamal Wagle et al.

Summary: The study highlights the impact of self-interaction errors on binding energies of water-ion clusters and the effectiveness of the FLOSIC method in reducing these errors. It also indicates that self-interaction errors are dependent on cluster size and further refinement is needed to accurately capture subtle variations in all clusters.

JOURNAL OF CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

Phase Equilibrium of Water with Hexagonal and Cubic Ice Using the SCAN Functional

Pablo M. Piaggi et al.

Summary: The study investigates the phase equilibrium of water and different ice forms using machine learning models and density functional theory, predicting various properties and confirming the accuracy of the SCAN functional in predicting ice stability.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Review Chemistry, Multidisciplinary

Toward a First-Principles Framework for Predicting Collective Properties of Electrolytes

Timothy T. Duignan et al.

Summary: This article emphasizes the significance of using quantum mechanics based first-principles interaction potentials to enhance the understanding of electrolyte solutions, with a focus on quantum density functional theory combined with molecular dynamics simulation. The balance between local structure and long-range correlations is crucial for predicting thermodynamics of single ions and collective interactions.

ACCOUNTS OF CHEMICAL RESEARCH (2021)

Article Chemistry, Physical

Vapor-liquid equilibrium of water with the MB-pol many-body potential

Maria Carolina Muniz et al.

Summary: The study evaluated the performance of the MB-pol model in properties related to vapor-liquid coexistence and interfacial behavior, showing good agreement with experimental data even at high temperatures near the critical point. The chemical accuracy and transferability of the MB-pol model were also confirmed in this research.

JOURNAL OF CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

Data-driven many-body models enable a quantitative description of chloride hydration from clusters to bulk

Alessandro Caruso et al.

Summary: The new data-driven potential energy function (PEF) accurately predicts chloride-water interactions and demonstrates good agreement with experimental results in water. The importance of accurately representing short-range many-body effects is highlighted, while showing that pairwise additive representations are inadequate for describing the hydration structure of chloride in gas-phase clusters and solution.

JOURNAL OF CHEMICAL PHYSICS (2021)

Article Physics, Multidisciplinary

Phase Diagram of a Deep Potential Water Model

Linfeng Zhang et al.

Summary: A model based on the Deep Potential methodology accurately replicates the potential energy surface of water from the SCAN approximation of density functional theory, allowing for the prediction of its phase diagram with satisfactory agreement with experimental results. The model correctly predicts fluid phases, molecular and ionic, as well as stable ice polymorphs, with the exception of some metastable states. The evolution of atomic dynamics upon heating reveals coexistence of molecular dissociation and strong covalent fluctuations.

PHYSICAL REVIEW LETTERS (2021)

Article Multidisciplinary Sciences

Machine learning potentials for complex aqueous made

Christoph Schran et al.

Summary: The study introduces a machine learning framework for developing and validating models for complex aqueous systems efficiently through a data-driven active learning protocol. The approach is applied to diverse aqueous systems and evaluated with an automated validation protocol for accuracy and precision of force prediction.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2021)

Article Chemistry, Physical

Nuclear quantum effects on the thermodynamic, structural, and dynamical properties of water

Ali Eltareb et al.

Summary: PIMD and RPMD simulations were used to study the properties of water and heavy water, revealing limitations in replicating the observed fluctuations in properties under supercooled conditions. Comparison with classical MD simulations showed minor differences in most properties, with exceptions in C-P(T), D(T), and structural properties.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

Simulations of activities, solubilities, transport properties, and nucleation rates for aqueous electrolyte solutions

Athanassios Z. Panagiotopoulos

JOURNAL OF CHEMICAL PHYSICS (2020)

Review Chemistry, Multidisciplinary

Water in Nanopores and Biological Channels: A Molecular Simulation Perspective

Charlotte Lynch et al.

CHEMICAL REVIEWS (2020)

Article Chemistry, Physical

Surface Affinity of Alkali and Halide Ions in Their Aqueous Solution: Insight from Intrinsic Density Analysis

Gyorgy Hantal et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2020)

Article Multidisciplinary Sciences

Signatures of a liquid-liquid transition in an ab initio deep neural network model for water

Thomas E. Gartner et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2020)

Review Chemistry, Physical

Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies

Ioannis N. Tsimpanogiannis et al.

MOLECULAR SIMULATION (2019)

Article Computer Science, Interdisciplinary Applications

DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics

Han Wang et al.

COMPUTER PHYSICS COMMUNICATIONS (2018)

Article Chemistry, Physical

Forward flux sampling calculation of homogeneous nucleation rates from aqueous NaCl solutions

Hao Jiang et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

Article Chemistry, Physical

System-Size Dependence of Electrolyte Activity Coefficients in Molecular Simulations

Jeffrey M. Young et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2018)

Article Physics, Multidisciplinary

Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics

Linfeng Zhang et al.

PHYSICAL REVIEW LETTERS (2018)

Article Chemistry, Physical

Communication: Nucleation rates of supersaturated aqueous NaCl using a polarizable force field

Hao Jiang et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

Article Chemistry, Physical

A potential model for sodium chloride solutions based on the TIP4P/2005 water model

A. L. Benavides et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

Article Multidisciplinary Sciences

Ab initio theory and modeling of water

Mohan Chen et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2017)

Article Chemistry, Physical

Thermodynamic and Transport Properties of H2O + NaCl from Polarizable Force Fields

Hao Jiang et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Article Chemistry, Physical

Reliable Viscosity Calculation from Equilibrium Molecular Dynamics Simulations: A Time Decomposition Method

Yong Zhang et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Review Chemistry, Multidisciplinary

Models and mechanisms of Hofmeister effects in electrolyte solutions, and colloid and protein systems revisited

Andrea Salis et al.

CHEMICAL SOCIETY REVIEWS (2014)

Article Chemistry, Physical

Molecular simulation of thermodynamic and transport properties for the H2O+NaCl system

Gustavo A. Orozco et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Role of Charge Transfer in Water Diffusivity in Aqueous Ionic Solutions

Yi Yao et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)

Article Multidisciplinary Sciences

Anomalous water diffusion in salt solutions

Yun Ding et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2014)

Article Chemistry, Physical

A systematic development of a polarizable potential of water

Peter T. Kiss et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

Systematic Improvement of a Classical Molecular Model of Water

Lee-Ping Wang et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2013)

Article Chemistry, Physical

Self-Diffusion and Viscosity in Electrolyte Solutions

Jun Soo Kim et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2012)

Article Chemistry, Physical

Ions in solutions: Determining their polarizabilities from first-principles

John J. Molina et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Accounting for electronic polarization in non-polarizable force fields

Igor Leontyev et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Simulating water with rigid non-polarizable models: a general perspective

Carlos Vega et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field

Haibo Yu et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Article Physics, Multidisciplinary

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

Albert P. Bartok et al.

PHYSICAL REVIEW LETTERS (2010)

Article Chemistry, Physical

Efflorescence relative humidity of mixed sodium chloride and sodium sulfate particles

Yonggang Gao et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Article Physics, Multidisciplinary

Generalized neural-network representation of high-dimensional potential-energy surfaces

Joerg Behler et al.

PHYSICAL REVIEW LETTERS (2007)

Article Chemistry, Physical

A polarizable model of water for molecular dynamics simulations of biomolecules

G Lamoureux et al.

CHEMICAL PHYSICS LETTERS (2006)

Article Chemistry, Physical

A general purpose model for the condensed phases of water: TIP4P/2005

JLF Abascal et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Review Chemistry, Physical

Polarizable atomic multipole water model for molecular mechanics simulation

PY Ren et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2003)