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Title: Studying vapor-liquid transition using a generalized ensemble

Authors:
ORCiD logo [1];  [1]; ORCiD logo [1]; ORCiD logo [2]
  1. Ames Laboratory, US Department of Energy, Ames, Iowa 50011, USA
  2. Ames Laboratory, US Department of Energy, Ames, Iowa 50011, USA and Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1568950
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 151 Journal Issue: 13; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Ballal, Deepti, Lu, Qing, Raju, Muralikrishna, and Song, Xueyu. Studying vapor-liquid transition using a generalized ensemble. United States: N. p., 2019. Web. doi:10.1063/1.5116252.
Ballal, Deepti, Lu, Qing, Raju, Muralikrishna, & Song, Xueyu. Studying vapor-liquid transition using a generalized ensemble. United States. doi:10.1063/1.5116252.
Ballal, Deepti, Lu, Qing, Raju, Muralikrishna, and Song, Xueyu. Mon . "Studying vapor-liquid transition using a generalized ensemble". United States. doi:10.1063/1.5116252.
@article{osti_1568950,
title = {Studying vapor-liquid transition using a generalized ensemble},
author = {Ballal, Deepti and Lu, Qing and Raju, Muralikrishna and Song, Xueyu},
abstractNote = {},
doi = {10.1063/1.5116252},
journal = {Journal of Chemical Physics},
number = 13,
volume = 151,
place = {United States},
year = {2019},
month = {10}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1063/1.5116252

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Works referenced in this record:

Prediction of absolute crystal-nucleation rate in hard-sphere colloids
journal, February 2001

  • Auer, Stefan; Frenkel, Daan
  • Nature, Vol. 409, Issue 6823
  • DOI: 10.1038/35059035

Generalized-ensemble Monte Carlo method for systems with rough energy landscape
journal, August 1997


Parallel Tempering Simulation on Generalized Canonical Ensemble
journal, November 2012


On the Hamiltonian replica exchange method for efficient sampling of biomolecular systems: Application to protein structure prediction
journal, May 2002

  • Fukunishi, Hiroaki; Watanabe, Osamu; Takada, Shoji
  • The Journal of Chemical Physics, Vol. 116, Issue 20
  • DOI: 10.1063/1.1472510

Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling
journal, February 1977


The phase rule for systems containing surfaces and lines. 1. Moderate curvature
journal, September 1989


Crystal nucleation of hard spheres using molecular dynamics, umbrella sampling, and forward flux sampling: A comparison of simulation techniques
journal, December 2010

  • Filion, L.; Hermes, M.; Ni, R.
  • The Journal of Chemical Physics, Vol. 133, Issue 24
  • DOI: 10.1063/1.3506838

Numerical approaches to determine the interface tension of curved interfaces from free energy calculations
journal, February 2012

  • Tröster, A.; Oettel, M.; Block, B.
  • The Journal of Chemical Physics, Vol. 136, Issue 6
  • DOI: 10.1063/1.3685221

Generalized-ensemble algorithms: enhanced sampling techniques for Monte Carlo and molecular dynamics simulations
journal, May 2004


Generalized-ensemble algorithms for molecular simulations of biopolymers
journal, January 2001


Computer simulation study of gas–liquid nucleation in a Lennard-Jones system
journal, December 1998

  • ten Wolde, Pieter Rein; Frenkel, Daan
  • The Journal of Chemical Physics, Vol. 109, Issue 22
  • DOI: 10.1063/1.477658

Aggregation-volume-bias Monte Carlo simulations of vapor-liquid nucleation barriers for Lennard-Jonesium
journal, December 2001

  • Chen, Bin; Siepmann, J. Ilja; Oh, Kwang J.
  • The Journal of Chemical Physics, Vol. 115, Issue 23
  • DOI: 10.1063/1.1417536

Mean field curvature corrections to the surface tension
journal, January 1998

  • van Giessen, A. E.; Blokhuis, E. M.; Bukman, Dirk Jan
  • The Journal of Chemical Physics, Vol. 108, Issue 3
  • DOI: 10.1063/1.475477

The Statistical Mechanical Theory of Transport Processes. IV. The Equations of Hydrodynamics
journal, June 1950

  • Irving, J. H.; Kirkwood, John G.
  • The Journal of Chemical Physics, Vol. 18, Issue 6
  • DOI: 10.1063/1.1747782

Equilibrium between a Droplet and Surrounding Vapor: A Discussion of Finite Size Effects
journal, October 2017

  • Tröster, Andreas; Schmitz, Fabian; Virnau, Peter
  • The Journal of Physical Chemistry B, Vol. 122, Issue 13
  • DOI: 10.1021/acs.jpcb.7b10392

Role of the Prestructured Surface Cloud in Crystal Nucleation
journal, February 2011


Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


Direct determination of the Tolman length from the bulk pressures of liquid drops via molecular dynamics simulations
journal, October 2009

  • van Giessen, Alan E.; Blokhuis, Edgar M.
  • The Journal of Chemical Physics, Vol. 131, Issue 16
  • DOI: 10.1063/1.3253685

Challenges in molecular simulation of homogeneous ice nucleation
journal, November 2008


Performances of Wang-Landau algorithms for continuous systems
journal, May 2006


Homogeneous nucleation: theory and experiment
journal, September 1992


Nucleation: Measurements, Theory, and Atmospheric Applications
journal, October 1995


Generalized Replica Exchange Method
journal, June 2010

  • Kim, Jaegil; Keyes, Thomas; Straub, John E.
  • The Journal of Chemical Physics, Vol. 132, Issue 22
  • DOI: 10.1063/1.3432176

A thermodynamically consistent determination of surface tension of small Lennard-Jones clusters from simulation and theory
journal, July 2010

  • Julin, Jan; Napari, Ismo; Merikanto, Joonas
  • The Journal of Chemical Physics, Vol. 133, Issue 4
  • DOI: 10.1063/1.3456184

Numerical Evidence for bcc Ordering at the Surface of a Critical fcc Nucleus
journal, October 1995

  • ten Wolde, Pieter Rein; Ruiz-Montero, Maria J.; Frenkel, Daan
  • Physical Review Letters, Vol. 75, Issue 14
  • DOI: 10.1103/physrevlett.75.2714

New Monte Carlo technique for studying phase transitions
journal, December 1988


Kinetische Behandlung der Keimbildung in übersättigten Dämpfen
journal, January 1935


Optimized Monte Carlo Data Analysis
journal, January 1989

  • Ferrenberg, Alan M.; Swendsen, Robert H.
  • Computers in Physics, Vol. 3, Issue 5
  • DOI: 10.1063/1.4822862

Communication: Multicanonical entropy-like solution of statistical temperature weighted histogram analysis method
journal, October 2011

  • Rizzi, Leandro G.; Alves, Nelson A.
  • The Journal of Chemical Physics, Vol. 135, Issue 14
  • DOI: 10.1063/1.3651627

Determination of curvature corrections to the surface tension of a liquid–vapor interface through molecular dynamics simulations
journal, January 2002

  • van Giessen, A. E.; Blokhuis, E. M.
  • The Journal of Chemical Physics, Vol. 116, Issue 1
  • DOI: 10.1063/1.1423617

Role of sulphuric acid, ammonia and galactic cosmic rays in atmospheric aerosol nucleation
journal, August 2011

  • Kirkby, Jasper; Curtius, Joachim; Almeida, João
  • Nature, Vol. 476, Issue 7361
  • DOI: 10.1038/nature10343

Homogeneous nucleation and droplet growth in supersaturated argon vapor: The cryogenic nucleation pulse chamber
journal, April 2006

  • Fladerer, Alexander; Strey, Reinhard
  • The Journal of Chemical Physics, Vol. 124, Issue 16
  • DOI: 10.1063/1.2186327

Homogeneous nucleation of nitrogen
journal, March 2009

  • Iland, Kristina; Wedekind, Jan; Wölk, Judith
  • The Journal of Chemical Physics, Vol. 130, Issue 11
  • DOI: 10.1063/1.3078246

The barrier to ice nucleation in monatomic water
journal, March 2018

  • Prestipino, Santi
  • The Journal of Chemical Physics, Vol. 148, Issue 12
  • DOI: 10.1063/1.5016518

A perspective on the interfacial properties of nanoscopic liquid drops
journal, October 2012


Freezing of a Lennard-Jones Fluid: From Nucleation to Spinodal Regime
journal, September 2006


Origin of the Failure of Classical Nucleation Theory: Incorrect Description of the Smallest Clusters
journal, April 2007


Elastic Properties of Lipid Bilayers: Theory and Possible Experiments
journal, December 1973


Tolman length and rigidity constants of the Lennard-Jones fluid
journal, February 2015

  • Wilhelmsen, Øivind; Bedeaux, Dick; Reguera, David
  • The Journal of Chemical Physics, Vol. 142, Issue 6
  • DOI: 10.1063/1.4907588

Enhancement of Protein Crystal Nucleation by Critical Density Fluctuations
journal, September 1997


Formation free energy of clusters in vapor-liquid nucleation: A Monte Carlo simulation study
journal, March 1999

  • Oh, K. J.; Zeng, X. C.
  • The Journal of Chemical Physics, Vol. 110, Issue 9
  • DOI: 10.1063/1.478331

A variational approach to nucleation simulation
journal, January 2016

  • Piaggi, Pablo M.; Valsson, Omar; Parrinello, Michele
  • Faraday Discussions, Vol. 195
  • DOI: 10.1039/c6fd00127k

Excess equimolar radius of liquid drops
journal, March 2012


Large scale molecular dynamics simulations of homogeneous nucleation
journal, August 2013

  • Diemand, Jürg; Angélil, Raymond; Tanaka, Kyoko K.
  • The Journal of Chemical Physics, Vol. 139, Issue 7
  • DOI: 10.1063/1.4818639

Multicanonical ensemble: A new approach to simulate first-order phase transitions
journal, January 1992


Beyond the Van Der Waals loop: What can be learned from simulating Lennard-Jones fluids inside the region of phase coexistence
journal, December 2012

  • Binder, Kurt; Block, Benjamin J.; Virnau, Peter
  • American Journal of Physics, Vol. 80, Issue 12
  • DOI: 10.1119/1.4754020

Multicanonical algorithms for first order phase transitions
journal, September 1991


Vapor–gas/liquid nucleation experiments: A review of the challenges
journal, September 2009


On the size dependence of the surface tension
journal, January 2011


Folding a protein in a computer: An atomic description of the folding/unfolding of protein A
journal, November 2003

  • Garcia, A. E.; Onuchic, J. N.
  • Proceedings of the National Academy of Sciences, Vol. 100, Issue 24
  • DOI: 10.1073/pnas.2335541100

Calculation of free energy through successive umbrella sampling
journal, June 2004

  • Virnau, Peter; Müller, Marcus
  • The Journal of Chemical Physics, Vol. 120, Issue 23
  • DOI: 10.1063/1.1739216

Theory of the evaporation/condensation transition of equilibrium droplets in finite volumes
journal, March 2003


Communication: Iteration-free, weighted histogram analysis method in terms of intensive variables
journal, August 2011

  • Kim, Jaegil; Keyes, Thomas; Straub, John E.
  • The Journal of Chemical Physics, Vol. 135, Issue 6
  • DOI: 10.1063/1.3626150

Precise calculation of the local pressure tensor in Cartesian and spherical coordinates in LAMMPS
journal, May 2015

  • Nakamura, Takenobu; Kawamoto, Shuhei; Shinoda, Wataru
  • Computer Physics Communications, Vol. 190
  • DOI: 10.1016/j.cpc.2014.11.017

New approach to Monte Carlo calculation of the free energy: Method of expanded ensembles
journal, February 1992

  • Lyubartsev, A. P.; Martsinovski, A. A.; Shevkunov, S. V.
  • The Journal of Chemical Physics, Vol. 96, Issue 3
  • DOI: 10.1063/1.462133

Isobaric Molecular Dynamics Version of the Generalized Replica Exchange Method (gREM): Liquid–Vapor Equilibrium
journal, October 2015

  • Małolepsza, Edyta; Secor, Maxim; Keyes, Tom
  • The Journal of Physical Chemistry B, Vol. 119, Issue 42
  • DOI: 10.1021/acs.jpcb.5b07614

THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method
journal, October 1992

  • Kumar, Shankar; Rosenberg, John M.; Bouzida, Djamal
  • Journal of Computational Chemistry, Vol. 13, Issue 8
  • DOI: 10.1002/jcc.540130812

Argon nucleation: Bringing together theory, simulations, and experiment
journal, March 2008

  • Kalikmanov, V. I.; Wölk, J.; Kraska, T.
  • The Journal of Chemical Physics, Vol. 128, Issue 12
  • DOI: 10.1063/1.2888995

A Multicanonical Monte Carlo Study of the 3D ± J Spin Glass
journal, January 2000

  • Hatano, Naomichi; Gubernatis, James E.
  • Progress of Theoretical Physics Supplement, Vol. 138
  • DOI: 10.1143/ptps.138.442

Numerical calculation of the rate of homogeneous gas–liquid nucleation in a Lennard-Jones system
journal, January 1999

  • ten Wolde, Pieter Rein; Ruiz-Montero, Maria J.; Frenkel, Daan
  • The Journal of Chemical Physics, Vol. 110, Issue 3
  • DOI: 10.1063/1.477799

Metastable extension of the liquid-vapor phase equilibrium curve and surface tension
journal, June 2007

  • Baidakov, V. G.; Protsenko, S. P.; Kozlova, Z. R.
  • The Journal of Chemical Physics, Vol. 126, Issue 21
  • DOI: 10.1063/1.2734964

The Effect of Droplet Size on Surface Tension
journal, March 1949

  • Tolman, Richard C.
  • The Journal of Chemical Physics, Vol. 17, Issue 3
  • DOI: 10.1063/1.1747247

Thermodynamics of peptide dimer formation
journal, June 2012

  • Church, Matthew S.; Ferry, Christine E.; van Giessen, Alan E.
  • The Journal of Chemical Physics, Vol. 136, Issue 24
  • DOI: 10.1063/1.4730169

Density functional theory of a curved liquid–vapour interface: evaluation of the rigidity constants
journal, May 2013


Homogeneous nucleation and growth of droplets in vapours
journal, January 1966


Simulated Tempering: A New Monte Carlo Scheme
journal, July 1992


g_wham—A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates
journal, November 2010

  • Hub, Jochen S.; de Groot, Bert L.; van der Spoel, David
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 12
  • DOI: 10.1021/ct100494z

Thermodynamic expressions for the Tolman length
journal, February 2006

  • Blokhuis, Edgar M.; Kuipers, Joris
  • The Journal of Chemical Physics, Vol. 124, Issue 7
  • DOI: 10.1063/1.2167642

Replica exchange statistical temperature Monte Carlo
journal, March 2009

  • Kim, Jaegil; Keyes, Thomas; Straub, John E.
  • The Journal of Chemical Physics, Vol. 130, Issue 12
  • DOI: 10.1063/1.3095422

Numerical calculation of the rate of crystal nucleation in a Lennard‐Jones system at moderate undercooling
journal, June 1996

  • Rein ten Wolde, Pieter; Ruiz‐Montero, Maria J.; Frenkel, Daan
  • The Journal of Chemical Physics, Vol. 104, Issue 24
  • DOI: 10.1063/1.471721

Order parameter free enhanced sampling of the vapor-liquid transition using the generalized replica exchange method
journal, March 2013

  • Lu, Qing; Kim, Jaegil; Straub, John E.
  • The Journal of Chemical Physics, Vol. 138, Issue 10
  • DOI: 10.1063/1.4794786

Suppression of sub-surface freezing in free-standing thin films of a coarse-grained model of water
journal, January 2014

  • Haji-Akbari, Amir; DeFever, Ryan S.; Sarupria, Sapna
  • Phys. Chem. Chem. Phys., Vol. 16, Issue 47
  • DOI: 10.1039/c4cp03948c

Molecular dynamics study of the curvature correction to the surface tension
journal, January 1994

  • Haye, M. J.; Bruin, C.
  • The Journal of Chemical Physics, Vol. 100, Issue 1
  • DOI: 10.1063/1.466972

Scaling Properties of the Critical Nucleus in Classical and Molecular-Based Theories of Vapor-Liquid Nucleation
journal, April 1996


The Tolman Length:  Is It Positive or Negative?
journal, November 2005

  • Lei, Yi An; Bykov, Tikhon; Yoo, Soohaeng
  • Journal of the American Chemical Society, Vol. 127, Issue 44
  • DOI: 10.1021/ja054297i

Curvature dependence of surface free energy of liquid drops and bubbles: A simulation study
journal, October 2010

  • Block, Benjamin J.; Das, Subir K.; Oettel, Martin
  • The Journal of Chemical Physics, Vol. 133, Issue 15
  • DOI: 10.1063/1.3493464

Generation of microcellular polymeric foams using supercritical carbon dioxide. I: Effect of pressure and temperature on nucleation
journal, July 1994

  • Goel, Satish K.; Beckman, Eric J.
  • Polymer Engineering and Science, Vol. 34, Issue 14
  • DOI: 10.1002/pen.760341407

Keimbildung in übersättigten Gebilden
journal, January 1926