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Abstract
We report a theoretical and simulation study of the drying and wetting phase transitions of a truncated LennardJones fluid at a flat structureless wall. Binding potential calculations predict that the nature of these transitions depends on whether the wallfluid attraction has a long ranged (LR) power law decay or is instead truncated, rendering it short ranged (SR). Using grand canonical Monte Carlo simulation and classical density functional theory, we examine both cases in detail. We find that for the LR case wetting is first order, while drying is continuous (critical) and occurs exactly at zero attractive wall strength, i.e., in the limit of a hard wall. In the SR case, drying is also critical but the order of the wetting transition depends on the truncation range of the wallfluid potential. We characterize the approach to critical drying and wetting in terms of the density and local compressibility profiles and via the finite size scaling properties of the probability distribution of the overall density. For the LR case, where the drying point is known exactly, this analysis allows us to estimate the exponent ν∥, which controls the parallel correlation length, i.e., the extent of vapor bubbles at the wall. Surprisingly, the value we obtain is over twice that predicted by mean field and renormalization group calculations, despite the fact that our three dimensional system is at the upper critical dimension where mean field theory for critical exponents is expected to hold. Possible reasons for this discrepancy are discussed in the light of fresh insights into the nature of near critical finitesize effects.
Original language  English 

Article number  044701 
Number of pages  20 
Journal  Journal of Chemical Physics 
Volume  147 
Issue number  4 
Early online date  25 Jul 2017 
DOIs  
Publication status  Published  28 Jul 2017 
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 1 Finished

DLMONTE Monte Carlo Simulation of Condensed Phases
Wilding, N. (PI) & Parker, S. (CoI)
Engineering and Physical Sciences Research Council
31/03/15 → 30/03/18
Project: Research council
Equipment

Balena High Performance Computing (HPC) System
Facility/equipment: Equipment

High Performance Computing (HPC) Facility
Chapman, S. (Manager)
University of BathFacility/equipment: Facility