**Guided self-assembly of electrostatic binary monolayers via isothermal-
isobaric control**

NV Shestopalov and G Henkelman and GJ Rodin, JOURNAL OF CHEMICAL PHYSICS, 135, 154501 (2011).

DOI: 10.1063/1.3650370

Self-assembly of a binary monolayer of charged particles is modeled
using molecular dynamics and statistical mechanics. The equilibrium
phase diagram for the system has three distinct phases: an ionic
crystal; a geometrically ordered crystal with disordered charges; and a
fluid. We show that self-assembly occurs near the phase transition
between the ionic crystal and the fluid, and that the rate of ordering
is sensitive to the applied pressure. By assuming an Arrhenius form for
the rate of ordering, an optimality condition for the temperature and
pressure is derived that maximizes the rate. Using the Clausius-
Clapeyron equation, the optimal point on the phase boundary is expressed
in terms of the thermodynamic changes in state variables across the
boundary. The predicted optimal temperature and pressure conditions are
in good agreement with numerical simulations and result in self-
organization rates five times that of a simulation without applied
pressure. (C) 2011 American Institute of Physics.
**doi:10.1063/1.3650370**

Return to Publications page