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Title: Pressure dependence of Kapitza resistance at gold/water and silicon/water interfaces

We conducted non-equilibrium molecular dynamics simulations to investigate Kapitza length at solid/liquid interfaces under the effects of bulk liquid pressures. Gold and silicon were utilized as hydrophilic and hydrophobic solid walls with different wetting surface behaviors, while the number of confined liquid water molecules was adjusted to obtain different pressures inside the channels. The interactions of solid/liquid couples were reparameterized accurately by measuring the water contact angle of solid substrates. In this paper, we present a thorough analysis of the structure, normal stress, and temperature distribution of liquid water to elucidate thermal energy transport across interfaces. Our results demonstrate excellent agreement between the pressures of liquid water in nano-channels and published thermodynamics data. The pressures measured as normal stress components were characterized using a long cut-off distance reinforced by a long-range van der Waals tail correction term. To clarify the effects of bulk liquid pressures on water structure at hydrophilic and hydrophobic solid surfaces, we defined solid/liquid interface spacing as the distance between the surface and the peak value of the first water density layer. Near the gold surface, we found that interface spacing and peak value of first water density layer were constant and did not depend on bulkmore » liquid pressure; near the silicon surface, those values depended directly upon bulk liquid. Our results reveal that the pressure dependence of Kapitza length strongly depends on the wettability of the solid surface. In the case of the hydrophilic gold surface, Kapitza length was stable despite increasing bulk liquid pressure, while it varied significantly at the hydrophobic silicon surface.« less
Authors:
;  [1] ;  [2]
  1. School of Mechanical Engineering, University of Ulsan, Daehak-ro 93, Namgu, Ulsan (Korea, Republic of)
  2. Mechanical Engineering Department, Southern Methodist University, Dallas, Texas 75275 (United States)
Publication Date:
OSTI Identifier:
22253236
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 24; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; DENSITY; GOLD; INTERACTIONS; INTERFACES; KAPITZA RESISTANCE; LAYERS; LIQUIDS; MOLECULAR DYNAMICS METHOD; PRESSURE DEPENDENCE; SILICON; SIMULATION; SOLIDS; STRESSES; SUBSTRATES; SURFACES; TEMPERATURE DISTRIBUTION; THERMODYNAMICS; VAN DER WAALS FORCES; WATER