Molecular configurations and solvation forces in confined alkane films

Jee Ching Wang, Kristen Ann Fichthorn

Research output: Contribution to journalConference article

1 Citation (Scopus)

Abstract

We review the results of two studies aimed at clarifying the surface forces of confined fluids. In the first study, molecular-dynamics simulations are used to study the influence of chain branching on the molecular configurations of alkane films physically adsorbed on a solid surface. The symmetric n-decane molecules exhibit strong layering, while t-butyl-hexane films have a novel pillared-layered structure, in which a few randomly distributed molecules orient themselves with the t-butyl end near the surface and the alkyl tail perpendicular to the surface. These molecules are surrounded by parallel, layered molecules. In the second study, we outline the development of a new NP AT ensemble method, with advantages for simulating confined fluids. For confined Lennard-Jones particles simulated with the new method, clear oscillatory solvation-force profiles and step-like dependencies of the number of confined molecules on surface separation were observed. As the parallel pressure increases, the oscillations in solvation forces are enhanced and tend to become repulsive.

Original languageEnglish (US)
Pages (from-to)63-68
Number of pages6
JournalMaterials Research Society Symposium - Proceedings
Volume543
StatePublished - Jan 1 1999
EventProceedings of the 1998 MRS Fall Meeting - The Symposium 'Advanced Catalytic Materials-1998' - Boston, MA, USA
Duration: Nov 30 1998Dec 3 1998

Fingerprint

Alkanes
Solvation
Paraffins
alkanes
solvation
Molecules
configurations
molecules
Fluids
fluids
Hexanes
Hexane
solid surfaces
Molecular dynamics
molecular dynamics
oscillations
Computer simulation
profiles
simulation

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

Cite this

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title = "Molecular configurations and solvation forces in confined alkane films",
abstract = "We review the results of two studies aimed at clarifying the surface forces of confined fluids. In the first study, molecular-dynamics simulations are used to study the influence of chain branching on the molecular configurations of alkane films physically adsorbed on a solid surface. The symmetric n-decane molecules exhibit strong layering, while t-butyl-hexane films have a novel pillared-layered structure, in which a few randomly distributed molecules orient themselves with the t-butyl end near the surface and the alkyl tail perpendicular to the surface. These molecules are surrounded by parallel, layered molecules. In the second study, we outline the development of a new NP ∥AT ensemble method, with advantages for simulating confined fluids. For confined Lennard-Jones particles simulated with the new method, clear oscillatory solvation-force profiles and step-like dependencies of the number of confined molecules on surface separation were observed. As the parallel pressure increases, the oscillations in solvation forces are enhanced and tend to become repulsive.",
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Molecular configurations and solvation forces in confined alkane films. / Wang, Jee Ching; Fichthorn, Kristen Ann.

In: Materials Research Society Symposium - Proceedings, Vol. 543, 01.01.1999, p. 63-68.

Research output: Contribution to journalConference article

TY - JOUR

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