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

Sanchez-Burgos, Ignacio; Muniz, Maria Carolina; Espinosa, Jorge R.; Panagiotopoulos, Athanassios Z.

doi:10.1063/5.0144500

Title: A Deep Potential model for liquid–vapor equilibrium and cavitation rates of water

Journal Article · Tue May 09 00:00:00 EDT 2023 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0144500· OSTI ID:1992043

^[1];

^[2];

^[3];

^[2]

Univ. of Cambridge (United Kingdom); Princeton Univ., NJ (United States)
Princeton Univ., NJ (United States)
Univ. of Cambridge (United Kingdom); Universidad Complutense de Madrid (Spain)

Computational studies of liquid water and its phase transition into vapor have traditionally been performed using classical water models. Here, we utilize the Deep Potential methodology—a machine learning approach—to study this ubiquitous phase transition, starting from the phase diagram in the liquid–vapor coexistence regime. The machine learning model is trained on ab initio energies and forces based on the SCAN density functional, which has been previously shown to reproduce solid phases and other properties of water. Here, we compute the surface tension, saturation pressure, and enthalpy of vaporization for a range of temperatures spanning from 300 to 600 K and evaluate the Deep Potential model performance against experimental results and the semiempirical TIP4P/2005 classical model. Moreover, by employing the seeding technique, we evaluate the free energy barrier and nucleation rate at negative pressures for the isotherm of 296.4 K. Further, we find that the nucleation rates obtained from the Deep Potential model deviate from those computed for the TIP4P/2005 water model due to an underestimation in the surface tension from the Deep Potential model. From analysis of the seeding simulations, we also evaluate the Tolman length for the Deep Potential water model, which is (0.091 ± 0.008) nm at 296.4 K. Finally, we identify that water molecules display a preferential orientation in the liquid–vapor interface, in which H atoms tend to point toward the vapor phase to maximize the enthalpic gain of interfacial molecules. We find that this behavior is more pronounced for planar interfaces than for the curved interfaces in bubbles. This work represents the first application of Deep Potential models to the study of liquid–vapor coexistence and water cavitation.

This content will become publicly available on Thu May 09 00:00:00 EDT 2024

Cite

Export

Save

Research Organization:: Princeton Univ., NJ (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Engineering & Physical Sciences Research Council (EPSRC); Roger Ekins Research Fellowship; Oppenheimer Research Fellowship; Ramon y Cajal Fellowship

Grant/Contract Number:: SC0002128; EP/T517847/1; RYC2021-030937-I; SC001934; SC0019394

OSTI ID:: 1992043

Alternate ID(s):: OSTI ID: 1994524

Journal Information:: Journal of Chemical Physics, Vol. 158, Issue 18; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (134)

Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route Benavides, A. L.; Aragones, J. L.; Vega, C. The Journal of Chemical Physics, Vol. 144, Issue 12 https://doi.org/10.1063/1.4943780	journal	March 2016
Structure and Dynamics of Interfacial Water Studied by Heterodyne-Detected Vibrational Sum-Frequency Generation Nihonyanagi, Satoshi; Mondal, Jahur A.; Yamaguchi, Shoichi Annual Review of Physical Chemistry, Vol. 64, Issue 1 https://doi.org/10.1146/annurev-physchem-040412-110138	journal	April 2013
Liquids at Large Negative Pressures: Water at the Homogeneous Nucleation Limit Zheng, Q.; Durben, D. J.; Wolf, G. H. Science, Vol. 254, Issue 5033 https://doi.org/10.1126/science.254.5033.829	journal	November 1991
On the Law of the Rectilinear Diameter Zollweg, John A.; Mulholland, George W. The Journal of Chemical Physics, Vol. 57, Issue 3 https://doi.org/10.1063/1.1678352	journal	August 1972
Interfacial Free Energy and Tolman Length of Curved Liquid–Solid Interfaces from Equilibrium Studies Montero de Hijes, P.; Espinosa, Jorge. R.; Bianco, Valentino The Journal of Physical Chemistry C, Vol. 124, Issue 16 https://doi.org/10.1021/acs.jpcc.0c00816	journal	March 2020
Elastic properties of water under negative pressures Alvarenga, A. D.; Grimsditch, M.; Bodnar, R. J. The Journal of Chemical Physics, Vol. 98, Issue 11 https://doi.org/10.1063/1.464497	journal	June 1993
How good are polarizable and flexible models for water: Insights from a many-body perspective Lambros, Eleftherios; Paesani, Francesco The Journal of Chemical Physics, Vol. 153, Issue 6 https://doi.org/10.1063/5.0017590	journal	August 2020
Homogeneous nucleation of NaCl in supersaturated solutions P. Lamas, C.; R. Espinosa, J.; M. Conde, M. Physical Chemistry Chemical Physics, Vol. 23, Issue 47 https://doi.org/10.1039/d1cp02093e	journal	January 2021
General formulation of pressure and stress tensor for arbitrary many-body interaction potentials under periodic boundary conditions Thompson, Aidan P.; Plimpton, Steven J.; Mattson, William The Journal of Chemical Physics, Vol. 131, Issue 15 https://doi.org/10.1063/1.3245303	journal	October 2009
Learning intermolecular forces at liquid–vapor interfaces Niblett, Samuel P.; Galib, Mirza; Limmer, David T. The Journal of Chemical Physics, Vol. 155, Issue 16 https://doi.org/10.1063/5.0067565	journal	October 2021
Direct determination of the Tolman length from the bulk pressures of liquid drops via molecular dynamics simulations van Giessen, Alan E.; Blokhuis, Edgar M. The Journal of Chemical Physics, Vol. 131, Issue 16 https://doi.org/10.1063/1.3253685	journal	October 2009
Comparison of simple potential functions for simulating liquid water Jorgensen, William L.; Chandrasekhar, Jayaraman; Madura, Jeffry D. The Journal of Chemical Physics, Vol. 79, Issue 2 https://doi.org/10.1063/1.445869	journal	July 1983
The effect of hydrodynamics on the crystal nucleation of nearly hard spheres Fiorucci, Giulia; Coli, Gabriele M.; Padding, Johan T. The Journal of Chemical Physics, Vol. 152, Issue 6 https://doi.org/10.1063/1.5137815	journal	February 2020
An Internally Consistent Method for the Molecular Dynamics Simulation of the Surface Tension: Application to Some TIP4P-Type Models of Water Mountain, Raymond D. The Journal of Physical Chemistry B, Vol. 113, Issue 2 https://doi.org/10.1021/jp8012514	journal	December 2008
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? Zhai, Yaoguang; Caruso, Alessandro; Bore, Sigbjørn Løland The Journal of Chemical Physics, Vol. 158, Issue 8 https://doi.org/10.1063/5.0142843	journal	February 2023
Adsorption and diffusion of water on graphene from first principles Ma, Jie; Michaelides, Angelos; Alfè, Dario Physical Review B, Vol. 84, Issue 3 https://doi.org/10.1103/physrevb.84.033402	journal	July 2011
A thermodynamically consistent determination of surface tension of small Lennard-Jones clusters from simulation and theory Julin, Jan; Napari, Ismo; Merikanto, Joonas The Journal of Chemical Physics, Vol. 133, Issue 4 https://doi.org/10.1063/1.3456184	journal	July 2010
Kinetische Behandlung der Keimbildung in übersättigten Dämpfen Becker, R.; Döring, W. Annalen der Physik, Vol. 416, Issue 8 https://doi.org/10.1002/andp.19354160806	journal	January 1935
DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics Wang, Han; Zhang, Linfeng; Han, Jiequn Computer Physics Communications, Vol. 228 https://doi.org/10.1016/j.cpc.2018.03.016	journal	July 2018
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo Nature Chemistry, Vol. 8, Issue 9 https://doi.org/10.1038/nchem.2535	journal	June 2016
The effect of ultrasonic waves on the nucleation of pure water and degassed water Yu, Deyang; Liu, Baolin; Wang, Bochun Ultrasonics Sonochemistry, Vol. 19, Issue 3 https://doi.org/10.1016/j.ultsonch.2011.08.005	journal	May 2012
Deep Potential: A General Representation of a Many-Body Potential Energy Surface Han, Jiequn; Zhang, Linfeng; Car, Roberto Communications in Computational Physics, Vol. 23, Issue 3 https://doi.org/10.4208/cicp.OA-2017-0213	journal	January 2018
Forward flux sampling calculation of homogeneous nucleation rates from aqueous NaCl solutions Jiang, Hao; Haji-Akbari, Amir; Debenedetti, Pablo G. The Journal of Chemical Physics, Vol. 148, Issue 4 https://doi.org/10.1063/1.5016554	journal	January 2018
Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics Zhang, Linfeng; Han, Jiequn; Wang, Han Physical Review Letters, Vol. 120, Issue 14 https://doi.org/10.1103/physrevlett.120.143001	journal	April 2018
Origin of the Failure of Classical Nucleation Theory: Incorrect Description of the Smallest Clusters Merikanto, Joonas; Zapadinsky, Evgeni; Lauri, Antti Physical Review Letters, Vol. 98, Issue 14 https://doi.org/10.1103/physrevlett.98.145702	journal	April 2007
Energetic and entropic components of the Tolman length for mW and TIP4P/2005 water nanodroplets Joswiak, Mark N.; Do, Ryan; Doherty, Michael F. The Journal of Chemical Physics, Vol. 145, Issue 20 https://doi.org/10.1063/1.4967875	journal	November 2016
Preliminary Investigation of the Phase Boundaries between Ice VI and VII and Ice VI and VIII Brown, A. J.; Whalley, E. The Journal of Chemical Physics, Vol. 45, Issue 11 https://doi.org/10.1063/1.1727503	journal	December 1966
The transpiration of water at negative pressures in a synthetic tree Wheeler, Tobias D.; Stroock, Abraham D. Nature, Vol. 455, Issue 7210 https://doi.org/10.1038/nature07226	journal	September 2008
Bubble nucleation in liquids Blander, Milton; Katz, Joseph L. AIChE Journal, Vol. 21, Issue 5 https://doi.org/10.1002/aic.690210502	journal	September 1975
Molecular Structure and Dynamics of Water at the Water-Air Interface Studied with Surface-Specific Vibrational Spectroscopy Bonn, Mischa; Nagata, Yuki; Backus, Ellen H. G. Angewandte Chemie International Edition, Vol. 54, Issue 19 https://doi.org/10.1002/anie.201411188	journal	April 2015
Ab initio theory and modeling of water Chen, Mohan; Ko, Hsin-Yu; Remsing, Richard C. Proceedings of the National Academy of Sciences, Vol. 114, Issue 41 https://doi.org/10.1073/pnas.1712499114	journal	September 2017
Surface tension of the most popular models of water by using the test-area simulation method Vega, C.; de Miguel, E. The Journal of Chemical Physics, Vol. 126, Issue 15 https://doi.org/10.1063/1.2715577	journal	April 2007
Ice–Water Interfacial Free Energy for the TIP4P, TIP4P/2005, TIP4P/Ice, and mW Models As Obtained from the Mold Integration Technique Espinosa, Jorge R.; Vega, Carlos; Sanz, Eduardo The Journal of Physical Chemistry C, Vol. 120, Issue 15 https://doi.org/10.1021/acs.jpcc.5b11221	journal	April 2016
Canonical sampling through velocity rescaling Bussi, Giovanni; Donadio, Davide; Parrinello, Michele The Journal of Chemical Physics, Vol. 126, Issue 1 https://doi.org/10.1063/1.2408420	journal	January 2007
Anomalies in bulk supercooled water at negative pressure Pallares, G.; El Mekki Azouzi, M.; Gonzalez, M. A. Proceedings of the National Academy of Sciences, Vol. 111, Issue 22 https://doi.org/10.1073/pnas.1323366111	journal	May 2014
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
Ultrasonic emissions reveal individual cavitation bubbles in water-stressed wood Ponomarenko, A.; Vincent, O.; Pietriga, A. Journal of The Royal Society Interface, Vol. 11, Issue 99 https://doi.org/10.1098/rsif.2014.0480	journal	October 2014
Ab initio quantum chemistry: Methodology and applications Friesner, R. A. Proceedings of the National Academy of Sciences, Vol. 102, Issue 19 https://doi.org/10.1073/pnas.0408036102	journal	May 2005
Study of cavitation in hydro turbines—A review Kumar, Pardeep; Saini, R. P. Renewable and Sustainable Energy Reviews, Vol. 14, Issue 1 https://doi.org/10.1016/j.rser.2009.07.024	journal	January 2010
A Polarizable Water Model for Intramolecular and Intermolecular Vibrational Spectroscopies Hasegawa, Taisuke; Tanimura, Yoshitaka The Journal of Physical Chemistry B, Vol. 115, Issue 18 https://doi.org/10.1021/jp111308f	journal	May 2011
Bubble evolution and properties in homogeneous nucleation simulations Angélil, Raymond; Diemand, Jürg; Tanaka, Kyoko K. Physical Review E, Vol. 90, Issue 6 https://doi.org/10.1103/physreve.90.063301	journal	December 2014
Phase Equilibrium of Water with Hexagonal and Cubic Ice Using the SCAN Functional Piaggi, Pablo M.; Panagiotopoulos, Athanassios Z.; Debenedetti, Pablo G. Journal of Chemical Theory and Computation, Vol. 17, Issue 5 https://doi.org/10.1021/acs.jctc.1c00041	journal	April 2021
Polymorphic transitions in single crystals: A new molecular dynamics method Parrinello, M.; Rahman, A. Journal of Applied Physics, Vol. 52, Issue 12 https://doi.org/10.1063/1.328693	journal	December 1981
A patching model for surface tension and the Tolman length Bykov, T. V.; Zeng, X. C. The Journal of Chemical Physics, Vol. 111, Issue 8 https://doi.org/10.1063/1.479650	journal	August 1999
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit Santra, Biswajit; Michaelides, Angelos; Scheffler, Matthias The Journal of Chemical Physics, Vol. 127, Issue 18 https://doi.org/10.1063/1.2790009	journal	November 2007
Molecular Dynamics Simulations of SFG Librational Modes Spectra of Water at the Water–Air Interface Khatib, Rémi; Hasegawa, Taisuke; Sulpizi, Marialore The Journal of Physical Chemistry C, Vol. 120, Issue 33 https://doi.org/10.1021/acs.jpcc.6b06371	journal	August 2016
Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew Horn, Hans W.; Swope, William C.; Pitera, Jed W. The Journal of Chemical Physics, Vol. 120, Issue 20 https://doi.org/10.1063/1.1683075	journal	May 2004
A general purpose model for the condensed phases of water: TIP4P/2005 Abascal, J. L. F.; Vega, C. The Journal of Chemical Physics, Vol. 123, Issue 23 https://doi.org/10.1063/1.2121687	journal	December 2005
Temperature Dependence of Liquid-Vapor Nucleation Rate for the Yukawa Model Fluid Iwamatsu, Masao; Horii, Kenju Aerosol Science and Technology, Vol. 27, Issue 5 https://doi.org/10.1080/02786829708965497	journal	January 1997
Signatures of a liquid–liquid transition in an ab initio deep neural network model for water Gartner, Thomas E.; Zhang, Linfeng; Piaggi, Pablo M. Proceedings of the National Academy of Sciences, Vol. 117, Issue 42 https://doi.org/10.1073/pnas.2015440117	journal	October 2020
Anomalies in water as obtained from computer simulations of the TIP4P/2005 model: density maxima, and density, isothermal compressibility and heat capacity minima Pi, Helena L.; Aragones, Juan L.; Vega, Carlos Molecular Physics, Vol. 107, Issue 4-6 https://doi.org/10.1080/00268970902784926	journal	February 2009
Nonclassical Nucleation Pathways in Stacking-Disordered Crystals Leoni, Fabio; Russo, John Physical Review X, Vol. 11, Issue 3 https://doi.org/10.1103/physrevx.11.031006	journal	July 2021
Reaction engineering: The supercritical water hydrothermal synthesis of nano-particles Lester, Edward; Blood, Paul; Denyer, Joanne The Journal of Supercritical Fluids, Vol. 37, Issue 2 https://doi.org/10.1016/j.supflu.2005.08.011	journal	April 2006
Modification of the classical nucleation theory based on molecular simulation data for surface tension, critical nucleus size, and nucleation rate Horsch, Martin; Vrabec, Jadran; Hasse, Hans Physical Review E, Vol. 78, Issue 1 https://doi.org/10.1103/physreve.78.011603	journal	July 2008
The polymorphism of ice: five unresolved questions Salzmann, Christoph G.; Radaelli, Paolo G.; Slater, Ben Physical Chemistry Chemical Physics, Vol. 13, Issue 41 https://doi.org/10.1039/c1cp21712g	journal	January 2011
The missing term in effective pair potentials Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Journal of Physical Chemistry, Vol. 91, Issue 24 https://doi.org/10.1021/j100308a038	journal	November 1987
Bubbles in water under stretch-induced cavitation Min, Sa Hoon; Berkowitz, Max L. The Journal of Chemical Physics, Vol. 150, Issue 5 https://doi.org/10.1063/1.5079735	journal	February 2019
A coherent picture of water at extreme negative pressure Azouzi, Mouna El Mekki; Ramboz, Claire; Lenain, Jean-François Nature Physics, Vol. 9, Issue 1 https://doi.org/10.1038/nphys2475	journal	November 2012
Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory Bal, Kristof M.; Neyts, Erik C. The Journal of Chemical Physics, Vol. 157, Issue 18 https://doi.org/10.1063/5.0120136	journal	November 2022
The Tolman Length: Is It Positive or Negative? Lei, Yi An; Bykov, Tikhon; Yoo, Soohaeng Journal of the American Chemical Society, Vol. 127, Issue 44 https://doi.org/10.1021/ja054297i	journal	November 2005
Ab initio and semi-empirical Molecular Dynamics simulations of chemical reactions in isolated molecules and in clusters Gerber, R. B.; Shemesh, D.; Varner, M. E. Phys. Chem. Chem. Phys., Vol. 16, Issue 21 https://doi.org/10.1039/c3cp55239j	journal	January 2014
Homogeneous Ice Nucleation Rate in Water Droplets Espinosa, Jorge R.; Vega, Carlos; Sanz, Eduardo The Journal of Physical Chemistry C, Vol. 122, Issue 40 https://doi.org/10.1021/acs.jpcc.8b04788	journal	July 2018
Ab initio Modeling of the Vibrational Sum-Frequency Generation Spectrum of Interfacial Water Liang, Chungwen; Jeon, Jonggu; Cho, Minhaeng The Journal of Physical Chemistry Letters, Vol. 10, Issue 5 https://doi.org/10.1021/acs.jpclett.9b00291	journal	February 2019
Homogeneous ice nucleation in an ab initio machine-learning model of water Piaggi, Pablo M.; Weis, Jack; Panagiotopoulos, Athanassios Z. Proceedings of the National Academy of Sciences, Vol. 119, Issue 33 https://doi.org/10.1073/pnas.2207294119	journal	August 2022
Seeding approach to crystal nucleation Espinosa, Jorge R.; Vega, Carlos; Valeriani, Chantal The Journal of Chemical Physics, Vol. 144, Issue 3 https://doi.org/10.1063/1.4939641	journal	January 2016
Crystal nucleation of hard spheres using molecular dynamics, umbrella sampling, and forward flux sampling: A comparison of simulation techniques Filion, L.; Hermes, M.; Ni, R. The Journal of Chemical Physics, Vol. 133, Issue 24 https://doi.org/10.1063/1.3506838	journal	December 2010
Positive Tolman Length in a Lattice Gas with Three-Body Interactions Tröster, A.; Binder, K. Physical Review Letters, Vol. 107, Issue 26 https://doi.org/10.1103/physrevlett.107.265701	journal	December 2011
Nucleation barriers in tetrahedral liquids spanning glassy and crystallizing regimes Saika-Voivod, Ivan; Romano, Flavio; Sciortino, Francesco The Journal of Chemical Physics, Vol. 135, Issue 12 https://doi.org/10.1063/1.3638046	journal	September 2011
Molecular mechanism for cavitation in water under tension Menzl, Georg; Gonzalez, Miguel A.; Geiger, Philipp Proceedings of the National Academy of Sciences, Vol. 113, Issue 48 https://doi.org/10.1073/pnas.1608421113	journal	November 2016
Organic Synthesis “On Water” Chanda, Arani; Fokin, Valery V. Chemical Reviews, Vol. 109, Issue 2 https://doi.org/10.1021/cr800448q	journal	February 2009
Comparison of ab Initio, DFT, and Semiempirical QM/MM Approaches for Description of Catalytic Mechanism of Hairpin Ribozyme Mlýnský, Vojtěch; Banáš, Pavel; Šponer, Jiří Journal of Chemical Theory and Computation, Vol. 10, Issue 4 https://doi.org/10.1021/ct401015e	journal	March 2014
Homogeneous bubble nucleation in water at negative pressure: A Voronoi polyhedra analysis Abascal, Jose L. F.; Gonzalez, Miguel A.; Aragones, Juan L. The Journal of Chemical Physics, Vol. 138, Issue 8 https://doi.org/10.1063/1.4790797	journal	February 2013
Water Modeled As an Intermediate Element between Carbon and Silicon ^† Molinero, Valeria; Moore, Emily B. The Journal of Physical Chemistry B, Vol. 113, Issue 13 https://doi.org/10.1021/jp805227c	journal	April 2009
Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient Babin, Volodymyr; Leforestier, Claude; Paesani, Francesco Journal of Chemical Theory and Computation, Vol. 9, Issue 12 https://doi.org/10.1021/ct400863t	journal	November 2013
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
A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions Mahoney, Michael W.; Jorgensen, William L. The Journal of Chemical Physics, Vol. 112, Issue 20 https://doi.org/10.1063/1.481505	journal	May 2000
Bubble nucleation in simple and molecular liquids via the largest spherical cavity method Gonzalez, Miguel A.; Abascal, José L. F.; Valeriani, Chantal The Journal of Chemical Physics, Vol. 142, Issue 15 https://doi.org/10.1063/1.4916919	journal	April 2015
Temperature dependence of nuclear quantum effects on liquid water via artificial neural network model based on SCAN meta-GGA functional Yao, Yi; Kanai, Yosuke The Journal of Chemical Physics, Vol. 153, Issue 4 https://doi.org/10.1063/5.0012815	journal	July 2020
The water cavitation line as predicted by the TIP4P/2005 model P. Lamas, Cintia; Vega, Carlos; G. Noya, Eva The Journal of Chemical Physics, Vol. 158, Issue 12 https://doi.org/10.1063/5.0139470	journal	March 2023
Water cavitation from ambient to high temperatures Magaletti, Francesco; Gallo, Mirko; Casciola, Carlo Massimo Scientific Reports, Vol. 11, Issue 1 https://doi.org/10.1038/s41598-021-99863-z	journal	October 2021
Constant-pressure equations of motion Hoover, William G. Physical Review A, Vol. 34, Issue 3 https://doi.org/10.1103/physreva.34.2499	journal	September 1986
Quantum, intramolecular flexibility, and polarizability effects on the reproduction of the density anomaly of liquid water by simple potential functions Mahoney, Michael W.; Jorgensen, William L. The Journal of Chemical Physics, Vol. 115, Issue 23 https://doi.org/10.1063/1.1418243	journal	December 2001
Monte Carlo free energy estimates using non-Boltzmann sampling: Application to the sub-critical Lennard-Jones fluid Torrie, Glenn M.; Valleau, John P. Chemical Physics Letters, Vol. 28, Issue 4 https://doi.org/10.1016/0009-2614(74)80109-0	journal	October 1974
Molecular dynamics simulations of spontaneous and seeded nucleation and theoretical calculations for zinc selenide Separdar, Leila; Rino, José Pedro; Zanotto, Edgar Dutra Computational Materials Science, Vol. 187 https://doi.org/10.1016/j.commatsci.2020.110124	journal	February 2021
Toward ab initio molecular dynamics modeling for sum-frequency generation spectra; an efficient algorithm based on surface-specific velocity-velocity correlation function Ohto, Tatsuhiko; Usui, Kota; Hasegawa, Taisuke The Journal of Chemical Physics, Vol. 143, Issue 12 https://doi.org/10.1063/1.4931106	journal	September 2015
Homogeneous Nucleation of Methane Hydrates: Unrealistic under Realistic Conditions Knott, Brandon C.; Molinero, Valeria; Doherty, Michael F. Journal of the American Chemical Society, Vol. 134, Issue 48 https://doi.org/10.1021/ja309117d	journal	November 2012
Thermodynamics and kinetics of bubble nucleation: Simulation methodology Meadley, Stacey L.; Escobedo, Fernando A. The Journal of Chemical Physics, Vol. 137, Issue 7 https://doi.org/10.1063/1.4745082	journal	August 2012
The surface roughness, but not the water molecular orientation varies with temperature at the water–air interface Nagata, Yuki; Hasegawa, Taisuke; Backus, Ellen H. G. Physical Chemistry Chemical Physics, Vol. 17, Issue 36 https://doi.org/10.1039/c5cp04022a	journal	January 2015
On the calculation of solubilities via direct coexistence simulations: Investigation of NaCl aqueous solutions and Lennard-Jones binary mixtures Espinosa, J. R.; Young, J. M.; Jiang, H. The Journal of Chemical Physics, Vol. 145, Issue 15 https://doi.org/10.1063/1.4964725	journal	October 2016
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
The surface tension of TIP4P/2005 water model using the Ewald sums for the dispersion interactions Alejandre, José; Chapela, Gustavo A. The Journal of Chemical Physics, Vol. 132, Issue 1 https://doi.org/10.1063/1.3279128	journal	January 2010
Size-Dependent Surface Free Energy and Tolman-Corrected Droplet Nucleation of TIP4P/2005 Water Joswiak, Mark N.; Duff, Nathan; Doherty, Michael F. The Journal of Physical Chemistry Letters, Vol. 4, Issue 24 https://doi.org/10.1021/jz402226p	journal	December 2013
Fcc vs. hcp competition in colloidal hard-sphere nucleation: on their relative stability, interfacial free energy and nucleation rate Sanchez-Burgos, Ignacio; Sanz, Eduardo; Vega, Carlos Physical Chemistry Chemical Physics, Vol. 23, Issue 35 https://doi.org/10.1039/d1cp01784e	journal	January 2021
New Equations for the Sublimation Pressure and Melting Pressure of H ₂ O Ice Ih Wagner, Wolfgang; Riethmann, Thomas; Feistel, Rainer Journal of Physical and Chemical Reference Data, Vol. 40, Issue 4 https://doi.org/10.1063/1.3657937	journal	December 2011
Do we underestimate the importance of water in cell biology? Chaplin, Martin Nature Reviews Molecular Cell Biology, Vol. 7, Issue 11 https://doi.org/10.1038/nrm2021	journal	September 2006
Homogeneous Ice Nucleation at Moderate Supercooling from Molecular Simulation Sanz, E.; Vega, C.; Espinosa, J. R. Journal of the American Chemical Society, Vol. 135, Issue 40 https://doi.org/10.1021/ja4028814	journal	September 2013
The Young–Laplace equation for a solid–liquid interface Montero de Hijes, P.; Shi, K.; Noya, E. G. The Journal of Chemical Physics, Vol. 153, Issue 19 https://doi.org/10.1063/5.0032602	journal	November 2020
A potential model for the study of ices and amorphous water: TIP4P/Ice Abascal, J. L. F.; Sanz, E.; García Fernández, R. The Journal of Chemical Physics, Vol. 122, Issue 23 https://doi.org/10.1063/1.1931662	journal	June 2005
Test of classical nucleation theory on deeply supercooled high-pressure simulated silica Saika-Voivod, Ivan; Poole, Peter H.; Bowles, Richard K. The Journal of Chemical Physics, Vol. 124, Issue 22 https://doi.org/10.1063/1.2203631	journal	June 2006
Direct simulations of homogeneous bubble nucleation: Agreement with classical nucleation theory and no local hot spots Diemand, Jürg; Angélil, Raymond; Tanaka, Kyoko K. Physical Review E, Vol. 90, Issue 5 https://doi.org/10.1103/physreve.90.052407	journal	November 2014
Characterization of the TIP4P-Ew water model: Vapor pressure and boiling point Horn, Hans W.; Swope, William C.; Pitera, Jed W. The Journal of Chemical Physics, Vol. 123, Issue 19 https://doi.org/10.1063/1.2085031	journal	November 2005
A molecular dynamics study of polarizable water Ahlström, Peter; Wallqvist, Anders; Engström, Sven Molecular Physics, Vol. 68, Issue 3 https://doi.org/10.1080/00268978900102361	journal	October 1989
Phase equilibrium of liquid water and hexagonal ice from enhanced sampling molecular dynamics simulations Piaggi, Pablo M.; Car, Roberto The Journal of Chemical Physics, Vol. 152, Issue 20 https://doi.org/10.1063/5.0011140	journal	May 2020
DP Compress: A Model Compression Scheme for Generating Efficient Deep Potential Models Lu, Denghui; Jiang, Wanrun; Chen, Yixiao Journal of Chemical Theory and Computation, Vol. 18, Issue 9 https://doi.org/10.1021/acs.jctc.2c00102	journal	August 2022
Quiet high-resolution computer models of a plasma Hockney, R. W.; Goel, S. P.; Eastwood, J. W. Journal of Computational Physics, Vol. 14, Issue 2 https://doi.org/10.1016/0021-9991(74)90010-2	journal	February 1974
Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models: TIP4P/Ew, TIP4P/2005, and TIP4P/ice Vega, C.; Abascal, J. L. F.; Nezbeda, I. The Journal of Chemical Physics, Vol. 125, Issue 3 https://doi.org/10.1063/1.2215612	journal	July 2006
Water and Solutions at Negative Pressure: Raman Spectroscopic Study to -80 Megapascals Green, J. L.; Durben, D. J.; Wolf, G. H. Science, Vol. 249, Issue 4969 https://doi.org/10.1126/science.249.4969.649	journal	August 1990
Parasitic crystallization of colloidal electrolytes: growing a metastable crystal from the nucleus of a stable phase Sanchez-Burgos, Ignacio; Garaizar, Adiran; Vega, Carlos Soft Matter, Vol. 17, Issue 3 https://doi.org/10.1039/d0sm01680b	journal	January 2021
Equivalence between condensation and boiling in a Lennard-Jones fluid Sanchez-Burgos, I.; de Hijes, P. Montero; Rosales-Pelaez, P. Physical Review E, Vol. 102, Issue 6 https://doi.org/10.1103/PhysRevE.102.062609	journal	December 2020
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⁺ Blazquez, S.; Conde, M. M.; Abascal, J. L. F. The Journal of Chemical Physics, Vol. 156, Issue 4 https://doi.org/10.1063/5.0077716	journal	January 2022
Freezing point depression of salt aqueous solutions using the Madrid-2019 model Lamas, Cintia P.; Vega, Carlos; Noya, Eva G. The Journal of Chemical Physics, Vol. 156, Issue 13 https://doi.org/10.1063/5.0085051	journal	April 2022
The structure of liquid water at an extended hydrophobic surface Lee, Chyuan‐Yih; McCammon, J. Andrew; Rossky, P. J. The Journal of Chemical Physics, Vol. 80, Issue 9 https://doi.org/10.1063/1.447226	journal	May 1984
Unified Molecular View of the Air/Water Interface Based on Experimental and Theoretical χ ⁽²⁾ Spectra of an Isotopically Diluted Water Surface Nihonyanagi, Satoshi; Ishiyama, Tatsuya; Lee, Touk-kwan Journal of the American Chemical Society, Vol. 133, Issue 42 https://doi.org/10.1021/ja2053754	journal	October 2011
The Effect of Droplet Size on Surface Tension Tolman, Richard C. The Journal of Chemical Physics, Vol. 17, Issue 3 https://doi.org/10.1063/1.1747247	journal	March 1949
Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations Kessler, Jan; Elgabarty, Hossam; Spura, Thomas The Journal of Physical Chemistry B, Vol. 119, Issue 31 https://doi.org/10.1021/acs.jpcb.5b04185	journal	July 2015
DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models Zhang, Yuzhi; Wang, Haidi; Chen, Weijie Computer Physics Communications https://doi.org/10.1016/j.cpc.2020.107206	journal	February 2020
The Statistical Mechanical Theory of Surface Tension Kirkwood, John G.; Buff, Frank P. The Journal of Chemical Physics, Vol. 17, Issue 3 https://doi.org/10.1063/1.1747248	journal	March 1949
Stability of Metastable Phases and Kinetics of Nucleation in a Simple Single-Component System (Molecular Dynamics Simulation) (A Review) Baidakov, V. G. Russian Journal of General Chemistry, Vol. 92, Issue 4 https://doi.org/10.1134/s107036322204003x	journal	April 2022
Ab initio molecular dynamics simulation of liquid water and water–vapor interface Vassilev, Peter; Hartnig, Christoph; Koper, Marc T. M. The Journal of Chemical Physics, Vol. 115, Issue 21 https://doi.org/10.1063/1.1413515	journal	December 2001
Identifying physical clusters in bubble nucleation Kusaka, Isamu; Oxtoby, David W. The Journal of Chemical Physics, Vol. 111, Issue 3 https://doi.org/10.1063/1.479298	journal	July 1999
Seeding approach to nucleation in the $N V T$ ensemble: The case of bubble cavitation in overstretched Lennard Jones fluids Rosales-Pelaez, P.; Sanchez-Burgos, I.; Valeriani, C. Physical Review E, Vol. 101, Issue 2 https://doi.org/10.1103/PhysRevE.101.022611	journal	February 2020
On the Structure of Water at the Aqueous/Air Interface Fan, Yubo; Chen, Xin; Yang, Lijiang The Journal of Physical Chemistry B, Vol. 113, Issue 34 https://doi.org/10.1021/jp900117t	journal	August 2009
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool Stukowski, Alexander Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 1 https://doi.org/10.1088/0965-0393/18/1/015012	journal	December 2009
Mechanism of Membrane Poration by Shock Wave Induced Nanobubble Collapse: A Molecular Dynamics Study Adhikari, Upendra; Goliaei, Ardeshir; Berkowitz, Max L. The Journal of Physical Chemistry B, Vol. 119, Issue 20 https://doi.org/10.1021/acs.jpcb.5b02218	journal	May 2015
Force-Field Induced Bias in the Structure of Aβ _21–30 : A Comparison of OPLS, AMBER, CHARMM, and GROMOS Force Fields Smith, Micholas Dean; Rao, J. Srinivasa; Segelken, Elizabeth Journal of Chemical Information and Modeling, Vol. 55, Issue 12 https://doi.org/10.1021/acs.jcim.5b00308	journal	December 2015
Breakdown of Classical Nucleation Theory near Isostructural Phase Transitions Cacciuto, A.; Auer, S.; Frenkel, D. Physical Review Letters, Vol. 93, Issue 16 https://doi.org/10.1103/physrevlett.93.166105	journal	October 2004
Crystallization of hard spheres revisited. II. Thermodynamic modeling, nucleation work, and the surface of tension Richard, David; Speck, Thomas The Journal of Chemical Physics, Vol. 148, Issue 22 https://doi.org/10.1063/1.5025394	journal	June 2018
A smooth particle mesh Ewald method Essmann, Ulrich; Perera, Lalith; Berkowitz, Max L. The Journal of Chemical Physics, Vol. 103, Issue 19 https://doi.org/10.1063/1.470117	journal	November 1995
Improved Force Field Parameters Lead to a Better Description of RNA Structure Bergonzo, Christina; Cheatham, Thomas E. Journal of Chemical Theory and Computation, Vol. 11, Issue 9 https://doi.org/10.1021/acs.jctc.5b00444	journal	August 2015
Nucleation work, surface tension, and Gibbs–Tolman length for nucleus of any size Kashchiev, Dimo The Journal of Chemical Physics, Vol. 153, Issue 12 https://doi.org/10.1063/5.0021337	journal	September 2020
Detecting vapour bubbles in simulations of metastable water González, Miguel A.; Menzl, Georg; Aragones, Juan L. The Journal of Chemical Physics, Vol. 141, Issue 18 https://doi.org/10.1063/1.4896216	journal	September 2014
Systematic Improvement of a Classical Molecular Model of Water Wang, Lee-Ping; Head-Gordon, Teresa; Ponder, Jay W. The Journal of Physical Chemistry B, Vol. 117, Issue 34 https://doi.org/10.1021/jp403802c	journal	August 2013
Keimbildung in übersättigten Gebilden Volmer, M.; Weber, Α. Zeitschrift für Physikalische Chemie, Vol. 119U, Issue 1 https://doi.org/10.1515/zpch-1926-11927	journal	January 1926
Molecular Structure and Modeling of Water–Air and Ice–Air Interfaces Monitored by Sum-Frequency Generation Tang, Fujie; Ohto, Tatsuhiko; Sun, Shumei Chemical Reviews, Vol. 120, Issue 8 https://doi.org/10.1021/acs.chemrev.9b00512	journal	March 2020

Similar Records

Thermodynamic analysis of the stability of planar interfaces between coexisting phases and its application to supercooled water

Journal Article · Mon Jun 10 00:00:00 EDT 2019 · Journal of Chemical Physics · OSTI ID:1992043

Singh, Rakesh S.; Palmer, Jeremy C.; Panagiotopoulos, Athanassios Z.; +1 more

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

Journal Article · Wed Jun 02 00:00:00 EDT 2021 · Journal of Chemical Physics · OSTI ID:1992043

Muniz, Maria Carolina; Gartner, III, Thomas E.; Riera, Marc; +4 more

Water droplet excess free energy determined by cluster mitosis using guided molecular dynamics

Journal Article · Mon Dec 28 00:00:00 EST 2015 · Journal of Chemical Physics · OSTI ID:1992043

Lau, Gabriel V.; Müller, Erich A.; Jackson, George; +2 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
free energy landscapes
water model
density functional theory
phase transitions
phase equilibrium
machine learning
gas liquid interfaces
liquid-vapor interface

Title: A Deep Potential model for liquid–vapor equilibrium and cavitation rates of water

Citation Formats

References (134)

Similar Records

Related Subjects