4.7 Article

A Deep Potential model for liquid-vapor equilibrium and cavitation rates of water

Related references

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

A short blanket dilemma for a state-of-the-art neural network potential for water: Reproducing experimental properties or the physics of the underlying many-body interactions?

Yaoguang Zhai et al.

Summary: Deep neural network (DNN) potentials have gained popularity in computer simulations of molecular systems. This study combines the computational efficiency of the DeePMD framework and the accuracy of the MB-pol potential to train a DNN potential for large-scale simulations of water. The DNN potential can reproduce MB-pol results for liquid water but lacks accuracy for vapor-liquid equilibrium properties. Attempts to include many-body effects result in a new DNN potential that accurately reproduces vapor-liquid equilibrium properties but loses accuracy in liquid properties.

JOURNAL OF CHEMICAL PHYSICS (2023)

Article Chemistry, Physical

The water cavitation line as predicted by the TIP4P/2005 model

Cintia P. Lamas et al.

Summary: The formation of vapor bubbles in a metastable liquid, known as cavitation, has attracted much attention due to its practical implications. Different experimental strategies and theoretical analyses have been employed to measure and predict the cavitation line of liquid water. In this study, molecular simulations were used to fill the gap in understanding the cavitation rate dependence on pressure and temperature. The results revealed a comprehensive view of the water cavitation phenomenon and provided an efficient strategy for further investigation.

JOURNAL OF CHEMICAL PHYSICS (2023)

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

Freezing point depression of salt aqueous solutions using the Madrid-2019 model

Cintia P. Lamas et al.

Summary: Salt aqueous solutions are of great interest in various fields. However, most existing force-fields fail to accurately reproduce their behavior, including water diffusion and salt solubility. The Madrid-2019 model provides a good description of many properties, including solution densities, viscosities, and water diffusion. This study evaluates the model's performance in predicting freezing point depression, and finds that it can accurately reproduce experimental measurements for various salts and compositions.

JOURNAL OF CHEMICAL PHYSICS (2022)

Review Chemistry, Multidisciplinary

Stability of Metastable Phases and Kinetics of Nucleation in a Simple Single-Component System (Molecular Dynamics Simulation) (A Review)

V. G. Baidakov

Summary: The review presents the results of molecular dynamics simulation of metastable states in the systems of the Lennard-Jones particles. The boundaries and coexistence of metastable phases of liquid, gas, and crystal on a flat separating surface have been discussed, and the kinetics of fluctuation formation of a new phase in superheated and supercooled liquid as well as superheated crystal have been analyzed. The study establishes the peculiarities in the stability behavior of the metastable phases.

RUSSIAN JOURNAL OF GENERAL CHEMISTRY (2022)

Article Chemistry, Physical

Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory

Kristof M. Bal et al.

Summary: We calculate bubble nucleation rates in a Lennard-Jones fluid using molecular dynamics simulations and validate common modeling techniques. The results show consistent rate predictions from different methods, except for the rates derived from forward flux sampling simulations, which are outliers.

JOURNAL OF CHEMICAL PHYSICS (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 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

Learning intermolecular forces at liquid-vapor interfaces

Samuel P. Niblett et al.

Summary: By utilizing a perspective informed by contemporary liquid-state theory, researchers explore training an artificial neural network to describe inhomogeneous, disordered systems, finding that local representations of atomic environments are effective for some properties of liquid-vapor interfaces but fail for properties dependent on unbalanced long-ranged interactions. Explicit models of slowly varying long-ranged interactions improve accuracy in predicting interfacial properties.

JOURNAL OF CHEMICAL PHYSICS (2021)

Article Materials Science, Multidisciplinary

Molecular dynamics simulations of spontaneous and seeded nucleation and theoretical calculations for zinc selenide

Leila Separdar et al.

Summary: This study successfully supercooled Zinc Selenide and calculated nucleation rates using different methods, demonstrating the effectiveness of Classical Nucleation Theory in describing nucleation rates in supercooled liquids.

COMPUTATIONAL MATERIALS SCIENCE (2021)

Article Multidisciplinary Sciences

Water cavitation from ambient to high temperatures

Francesco Magaletti et al.

Summary: Predicting cavitation in water has been a challenging task, but recent progress has improved our predictive capability. Using a self-contained model and a rare event technique, accurate reproduction of cavitation data for water over a wide range of temperatures has been achieved.

SCIENTIFIC REPORTS (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)

Article Chemistry, Physical

Homogeneous nucleation of NaCl in supersaturated solutions

C. P. Lamas et al.

Summary: The seeding method is an approximate approach that combines molecular dynamics simulations with classical nucleation theory to study crystallization. By following a mislabelling criterion to select the threshold, consistency between seeding and rigorous methods can be achieved. This work supports the use of seeding for fast and reasonably accurate nucleation rate estimates in crystallization studies.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

Parasitic crystallization of colloidal electrolytes: growing a metastable crystal from the nucleus of a stable phase

Ignacio Sanchez-Burgos et al.

Summary: The study elucidates the nucleation scenario of oppositely charged colloids through molecular dynamics simulations and experiments. It reveals that different crystal phases nucleate and grow at different packing fractions, with the free energy cost of cluster formation playing a crucial role.

SOFT MATTER (2021)

Article Computer Science, Interdisciplinary Applications

DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models

Yuzhi Zhang et al.

COMPUTER PHYSICS COMMUNICATIONS (2020)

Article Chemistry, Physical

The effect of hydrodynamics on the crystal nucleation of nearly hard spheres

Giulia Fiorucci et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Chemistry, Physical

Phase equilibrium of liquid water and hexagonal ice from enhanced sampling molecular dynamics simulations

Pablo M. Piaggi et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Chemistry, Physical

Interfacial Free Energy and Tolman Length of Curved Liquid-Solid Interfaces from Equilibrium Studies

P. Montero de Hijes et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2020)

Article Chemistry, Physical

How good are polarizable and flexible models for water: Insights from a many-body perspective

Eleftherios Lambros et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Chemistry, Physical

Nucleation work, surface tension, and Gibbs-Tolman length for nucleus of any size

Dimo Kashchiev

JOURNAL OF CHEMICAL PHYSICS (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)

Article Chemistry, Physical

The Young-Laplace equation for a solid-liquid interface

P. Montero de Hijes et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Physics, Fluids & Plasmas

Equivalence between condensation and boiling in a Lennard-Jones fluid

I Sanchez-Burgos et al.

PHYSICAL REVIEW E (2020)

Article Chemistry, Physical

Bubbles in water under stretch-induced cavitation

Sa Hoon Min et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

Article Chemistry, Physical

Ab initio Modeling of the Vibrational Sum-Frequency Generation Spectrum of Interfacial Water

Chungwen Liang et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (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

Homogeneous Ice Nucleation Rate in Water Droplets

Jorge R. Espinosa et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2018)

Article Physics, Mathematical

Deep Potential: A General Representation of a Many-Body Potential Energy Surface

Jiequn Han et al.

COMMUNICATIONS IN COMPUTATIONAL PHYSICS (2018)

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

Seeding approach to crystal nucleation

Jorge R. Espinosa et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

Article Chemistry, Physical

Energetic and entropic components of the Tolman length for mW and TIP4P/2005 water nanodroplets

Mark N. Joswiak et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

Article Chemistry, Physical

Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route

A. L. Benavides et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

Article Chemistry, Physical

Molecular Dynamics Simulations of SFG Librational Modes Spectra of Water at the Water-Air Interface

Remi Khatib et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2016)

Article Multidisciplinary Sciences

Molecular mechanism for cavitation in water under tension

Georg Menzl et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2016)

Review Chemistry, Multidisciplinary

Molecular Structure and Dynamics of Water at the Water-Air Interface Studied with Surface-Specific Vibrational Spectroscopy

Mischa Bonn et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2015)

Article Chemistry, Medicinal

Force-Field Induced Bias in the Structure of Aβ21-30: A Comparison of OPLS, AMBER, CHARMM, and GROMOS Force Fields

Micholas Dean Smith et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2015)

Article Chemistry, Physical

Bubble nucleation in simple and molecular liquids via the largest spherical cavity method

Miguel A. Gonzalez et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Improved Force Field Parameters Lead to a Better Description of RNA Structure

Christina Bergonzo et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Article Chemistry, Physical

Mechanism of Membrane Poration by Shock Wave Induced Nanobubble Collapse: A Molecular Dynamics Study

Upendra Adhikari et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2015)

Article Chemistry, Physical

The surface roughness, but not the water molecular orientation varies with temperature at the water-air interface

Yuki Nagata et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

Article Physics, Multidisciplinary

Strongly Constrained and Appropriately Normed Semilocal Density Functional

Jianwei Sun et al.

PHYSICAL REVIEW LETTERS (2015)

Article Chemistry, Physical

Detecting vapour bubbles in simulations of metastable water

Miguel A. Gonzalez et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Comparison of ab Initio, DFT, and Semiempirical QM/MM Approaches for Description of Catalytic Mechanism of Hairpin Ribozyme

Vojtech Mlynsky et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

Article Multidisciplinary Sciences

Ultrasonic emissions reveal individual cavitation bubbles in water-stressed wood

A. Ponomarenko et al.

JOURNAL OF THE ROYAL SOCIETY INTERFACE (2014)

Article Chemistry, Physical

Ab initio and semi-empirical Molecular Dynamics simulations of chemical reactions in isolated molecules and in clusters

R. B. Gerber et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)

Article Multidisciplinary Sciences

Anomalies in bulk supercooled water at negative pressure

Gael Pallares et al.

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

Review Chemistry, Physical

Structure and Dynamics of Interfacial Water Studied by Heterodyne-Detected Vibrational Sum-Frequency Generation

Satoshi Nihonyanagi et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 64 (2013)

Article Chemistry, Physical

Homogeneous bubble nucleation in water at negative pressure: A Voronoi polyhedra analysis

Jose L. F. Abascal 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

Size-Dependent Surface Free Energy and Tolman-Corrected Droplet Nucleation of TIP4P/2005 Water

Mark N. Joswiak et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2013)

Article Chemistry, Multidisciplinary

Homogeneous Ice Nucleation at Moderate Supercooling from Molecular Simulation

E. Sanz et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)

Article Physics, Multidisciplinary

A coherent picture of water at extreme negative pressure

Mouna El Mekki Azouzi et al.

NATURE PHYSICS (2013)

Article Chemistry, Physical

Thermodynamics and kinetics of bubble nucleation: Simulation methodology

Stacey L. Meadley et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Multidisciplinary

Homogeneous Nucleation of Methane Hydrates: Unrealistic under Realistic Conditions

Brandon C. Knott et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)

Article Acoustics

The effect of ultrasonic waves on the nucleation of pure water and degassed water

Deyang Yu et al.

ULTRASONICS SONOCHEMISTRY (2012)

Article Chemistry, Physical

Nucleation barriers in tetrahedral liquids spanning glassy and crystallizing regimes

Ivan Saika-Voivod et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Multidisciplinary

New Equations for the Sublimation Pressure and Melting Pressure of H2O Ice Ih

Wolfgang Wagner et al.

JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA (2011)

Article Chemistry, Physical

A Polarizable Water Model for Intramolecular and Intermolecular Vibrational Spectroscopies

Taisuke Hasegawa et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2011)

Article Chemistry, Multidisciplinary

Unified Molecular View of the Air/Water Interface Based on Experimental and Theoretical χ(2) Spectra of an Isotopically Diluted Water Surface

Satoshi Nihonyanagi et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)

Article Chemistry, Physical

The polymorphism of ice: five unresolved questions

Christoph G. Salzmann et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Physics, Multidisciplinary

Positive Tolman Length in a Lattice Gas with Three-Body Interactions

A. Troester et al.

PHYSICAL REVIEW LETTERS (2011)

Article Chemistry, Physical

The surface tension of TIP4P/2005 water model using the Ewald sums for the dispersion interactions

Jose Alejandre et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Materials Science, Multidisciplinary

Visualization and analysis of atomistic simulation data with OVITO-the Open Visualization Tool

Alexander Stukowski

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2010)

Review Green & Sustainable Science & Technology

Study of cavitation in hydro turbines-A review

Pardeep Kumar et al.

RENEWABLE & SUSTAINABLE ENERGY REVIEWS (2010)

Review Chemistry, Multidisciplinary

Organic Synthesis On Water

Arani Chanda et al.

CHEMICAL REVIEWS (2009)

Article Chemistry, Physical

Direct determination of the Tolman length from the bulk pressures of liquid drops via molecular dynamics simulations

Alan E. van Giessen et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

On the Structure of Water at the Aqueous/Air Interface

Yubo Fan et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2009)

Article Chemistry, Physical

Water Modeled As an Intermediate Element between Carbon and Silicon

Valeria Molinero et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2009)

Article Multidisciplinary Sciences

The transpiration of water at negative pressures in a synthetic tree

Tobias D. Wheeler et al.

NATURE (2008)

Article Chemistry, Physical

Surface tension of the most popular models of water by using the test-area simulation method

C. Vega et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Canonical sampling through velocity rescaling

Giovanni Bussi et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Review Cell Biology

Opinion - Do we underestimate the importance of water in cell biology?

Martin Chaplin

NATURE REVIEWS MOLECULAR CELL BIOLOGY (2006)

Article Chemistry, Physical

Test of classical nucleation theory on deeply supercooled high-pressure simulated silica

Ivan Saika-Voivod et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

Reaction engineering: The supercritical water hydrothermal synthesis of nano-particles

E Lester et al.

JOURNAL OF SUPERCRITICAL FLUIDS (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)

Article Chemistry, Physical

Characterization of the TIP4P-Ew water model: Vapor pressure and boiling point

HW Horn et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Multidisciplinary

The Tolman length: Is it positive or negative?

YA Lei et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)

Article Chemistry, Physical

A potential model for the study of ices and amorphous water:: TIP4P/Ice -: art. no. 234511

JLF Abascal et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Review Multidisciplinary Sciences

Ab initio quantum chemistry:: Methodology and applications

RA Friesner

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2005)

Article Physics, Multidisciplinary

Breakdown of classical nucleation theory near isostructural phase transitions

A Cacciuto et al.

PHYSICAL REVIEW LETTERS (2004)

Article Chemistry, Physical

Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew

HW Horn et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

Ab initio molecular dynamics simulation of liquid water and water-vapor interface

P Vassilev et al.

JOURNAL OF CHEMICAL PHYSICS (2001)