Simulation of wetting and drying at solid-fluid interfaces on the delft molecular dynamics processor

• Published in: Journal of statistical physics Vol. 52; no. 1-2; pp. 23 - 44
• Main Authors: SIKKENK, J. H, INDEKEU, J. O, VAN LEEUWEN, J. M. J, VOSSNACK, E. O, BAKKER, A. F
• Format: Journal Article
• Language: English
• Published: Heidelberg Springer 01-07-1988
• Subjects: 657002 - Theoretical & Mathematical Physics- Classical & Quantum Mechanics; 990210 - Supercomputers- (1987-1989); ADSORBENTS; ADSORPTION; ATOMS; Chemistry; CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; COMPUTERIZED SIMULATION; COMPUTERS; CRYSTAL LATTICES; CRYSTAL MODELS; CRYSTAL STRUCTURE; CUBIC LATTICES; DIGITAL COMPUTERS; DISTANCE; DRYING; Exact sciences and technology; FCC LATTICES; FLUIDS; GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE; General and physical chemistry; INTERACTION RANGE; INTERATOMIC FORCES; INTERFACES; LENNARD-JONES POTENTIAL; LIQUIDS; MANY-BODY PROBLEM; MATHEMATICAL MODELS; MECHANICS; PHASE TRANSFORMATIONS; POTENTIALS; SIMULATION; SOLIDS; SORPTION; STATISTICAL MECHANICS; SUBSTRATES; SUPERCOMPUTERS; Surface physical chemistry; SURFACE PROPERTIES; SURFACE TENSION; THERMODYNAMICS; WETTABILITY
• ISSN: 0022-4715; 1572-9613
• DOI: 10.1007/bf01016402

The adsorption is studied of a fluid at a structured solid substrate by means of computer simulations on the Delft Molecular Dynamics Processor. Two types of particles are present, 2904 of one type for building a three-layer substrate and about 8500 of another type for composing the fluid. Interactions between like and unlike atoms are modeled by pair potentials of Lennard-Jones form cut off at 2.5{sigma}. Simulations are performed at constant temperature and variable ratio of substrate-adsorbate to adsorbate-adsorbate attraction. On the basis of measurements of density profiles, coverages, surface tensions, and contact angles, a wetting as well as a drying phase transition have been identified. Both transitions are of first order.