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Title: Extension of the Einstein molecule method for solid free energy calculation to non-periodic and semi-periodic systems

Authors:
ORCiD logo [1]; ORCiD logo [1]
  1. Lehigh University Department of Chemical and Biomolecular Engineering, B323 Iacocca Hall, 111 Research Drive, Bethlehem, Pennsylvania 18015-4791, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1546111
Grant/Contract Number:  
SC0013979
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: 5; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Pretti, Evan, and Mittal, Jeetain. Extension of the Einstein molecule method for solid free energy calculation to non-periodic and semi-periodic systems. United States: N. p., 2019. Web. doi:10.1063/1.5100960.
Pretti, Evan, & Mittal, Jeetain. Extension of the Einstein molecule method for solid free energy calculation to non-periodic and semi-periodic systems. United States. doi:10.1063/1.5100960.
Pretti, Evan, and Mittal, Jeetain. Wed . "Extension of the Einstein molecule method for solid free energy calculation to non-periodic and semi-periodic systems". United States. doi:10.1063/1.5100960.
@article{osti_1546111,
title = {Extension of the Einstein molecule method for solid free energy calculation to non-periodic and semi-periodic systems},
author = {Pretti, Evan and Mittal, Jeetain},
abstractNote = {},
doi = {10.1063/1.5100960},
journal = {Journal of Chemical Physics},
number = 5,
volume = 151,
place = {United States},
year = {2019},
month = {8}
}

Journal Article:
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Works referenced in this record:

Note: Free energy calculations for atomic solids through the Einstein crystal/molecule methodology using GROMACS and LAMMPS
journal, October 2012

  • Aragones, J. L.; Valeriani, C.; Vega, C.
  • The Journal of Chemical Physics, Vol. 137, Issue 14
  • DOI: 10.1063/1.4758700

Free energy of small face centred cubic clusters of atoms
journal, January 1973

  • Burton, J. J.
  • Journal of the Chemical Society, Faraday Transactions 2, Vol. 69
  • DOI: 10.1039/f29736900540

Determination of phase diagrams via computer simulation: methodology and applications to water, electrolytes and proteins
journal, March 2008


Turning Away from High Symmetry
journal, January 2010


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

Energy landscapes of planar colloidal clusters
journal, January 2014


Melting Transition and Communal Entropy for Hard Spheres
journal, October 1968

  • Hoover, William G.; Ree, Francis H.
  • The Journal of Chemical Physics, Vol. 49, Issue 8
  • DOI: 10.1063/1.1670641

Driving diffusionless transformations in colloidal crystals using DNA handshaking
journal, January 2012

  • Casey, Marie T.; Scarlett, Raynaldo T.; Benjamin Rogers, W.
  • Nature Communications, Vol. 3, Issue 1
  • DOI: 10.1038/ncomms2206

Comparative Study of the Effect of Tail Corrections on Surface Tension Determined by Molecular Simulation
journal, June 2007

  • Shen, Vincent K.; Mountain, Raymond D.; Errington, Jeffrey R.
  • The Journal of Physical Chemistry B, Vol. 111, Issue 22
  • DOI: 10.1021/jp070374f

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


On the convergence of multi-scale free energy simulations
journal, November 2017


Finite-size corrections to the free energies of crystalline solids
journal, March 2000

  • Polson, J. M.; Trizac, E.; Pronk, S.
  • The Journal of Chemical Physics, Vol. 112, Issue 12
  • DOI: 10.1063/1.481102

Revisiting the Frenkel-Ladd method to compute the free energy of solids: The Einstein molecule approach
journal, October 2007

  • Vega, Carlos; Noya, Eva G.
  • The Journal of Chemical Physics, Vol. 127, Issue 15
  • DOI: 10.1063/1.2790426

Long Range Corrections in Inhomogeneous Simulations
journal, March 2006

  • Janeček, Jiří
  • The Journal of Physical Chemistry B, Vol. 110, Issue 12
  • DOI: 10.1021/jp056344z

Accuracy of free-energy perturbation calculations in molecular simulation. I. Modeling
journal, May 2001

  • Lu, Nandou; Kofke, David A.
  • The Journal of Chemical Physics, Vol. 114, Issue 17
  • DOI: 10.1063/1.1359181

Computer simulations of liquid/vapor interface in Lennard-Jones fluids: Some questions and answers
journal, November 1999

  • Trokhymchuk, Andrij; Alejandre, José
  • The Journal of Chemical Physics, Vol. 111, Issue 18
  • DOI: 10.1063/1.480192

Entropy Stabilizes Floppy Crystals of Mobile DNA-Coated Colloids
journal, January 2018


Comparison of the potential energies for various packings of microcrystallites
journal, July 1971


New Monte Carlo method to compute the free energy of arbitrary solids. Application to the fcc and hcp phases of hard spheres
journal, October 1984

  • Frenkel, Daan; Ladd, Anthony J. C.
  • The Journal of Chemical Physics, Vol. 81, Issue 7
  • DOI: 10.1063/1.448024

Thermodynamics of Microcrystallites and Its Relation to Nucleation Theory
journal, August 1971

  • Abraham, Farid F.; Dave, J. V.
  • The Journal of Chemical Physics, Vol. 55, Issue 4
  • DOI: 10.1063/1.1676284

A cell theory for solid solutions: Application to hard sphere mixtures
journal, December 1993

  • Cottin, X.; Monson, P. A.
  • The Journal of Chemical Physics, Vol. 99, Issue 11
  • DOI: 10.1063/1.465560

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

Number Dependence of Small‐Crystal Thermodynamic Properties. I
journal, September 1972

  • Hoover, William G.; Hindmarsh, Alan C.; Holian, Brad Lee
  • The Journal of Chemical Physics, Vol. 57, Issue 5
  • DOI: 10.1063/1.1678518

Computation of the free energy of solids
journal, June 2007

  • Almarza, N. G.
  • The Journal of Chemical Physics, Vol. 126, Issue 21
  • DOI: 10.1063/1.2746231

On a Generalized Einstein Theory for the Thermodynamics of Planar Surfaces and Microcrystallites
journal, November 1971

  • Abraham, Farid F.; Dave, J. V.
  • The Journal of Chemical Physics, Vol. 55, Issue 10
  • DOI: 10.1063/1.1675584

Planar density-functional approach to the solid-fluid interface of simple liquids
journal, February 1993