Convergence of the chemical potential in aqueous simulations

Michael Mazor, Bernard Pettitt

Research output: Contribution to journalArticle

39 Citations (Scopus)

Abstract

The chemical potential of a sphere in water is calculated using a molecular dynamics simulation. The convergence of a continuous sampling method is examined. Free energy calculations for forming a cavity or methane site in water with a thermodynamic integration are found to be strongly dependent on total simulation time length out to hundreds of picoseconds. The implications of insufficient sampling are given and related to relaxation time scales in the solvent about the solute in an Eisenberg-Kauzmann like analysis. Implications for more complex liquids are discussed.

Original languageEnglish (US)
Pages (from-to)1-4
Number of pages4
JournalMolecular Simulation
Volume6
Issue number1-3
DOIs
StatePublished - 1991
Externally publishedYes

Fingerprint

Chemical potential
Chemical Potential
sampling
Sampling
Water
Methane
Sampling Methods
Relaxation Time
Relaxation time
water
Molecular Dynamics Simulation
Free energy
Molecular dynamics
Free Energy
solutes
Thermodynamics
Cavity
Simulation
Time Scales
methane

Keywords

  • Chemical potential
  • free energy

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Information Systems
  • Materials Science(all)
  • Modeling and Simulation
  • Condensed Matter Physics
  • Chemistry(all)

Cite this

Convergence of the chemical potential in aqueous simulations. / Mazor, Michael; Pettitt, Bernard.

In: Molecular Simulation, Vol. 6, No. 1-3, 1991, p. 1-4.

Research output: Contribution to journalArticle

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