A Computational Model for Nanoscale Self-Assembly of Monolayer Surfaces

Yan Gang Bao; Xiao Dong Wang

doi:10.4028/www.scientific.net/SSP.121-123.1033

Paper Titles

Quasicontinuum Simulation of Surface Step Effects on First Dislocation Emission in Nanoindentation
p.1017

Atomistic Study of the Strain- and Size-Dependence of Poisson’s Ratio of Single-Walled Carbon Nanotubes
p.1021

Investigating the Nanoparticle Transition from Bulk Behavior to Discrete Atom/Finite Size Behavior Using Laser Induced Pressure Generation
p.1025

Studies of Energy and Mechanical Properties of Single-Walled Carbon Nanotubes via Higher Order Cauchy Born Rule
p.1029

A Computational Model for Nanoscale Self-Assembly of Monolayer Surfaces
p.1033

Ab Initio Simulations of the Nucleation of Single-Walled Carbon Nanotubes
p.1037

Preparation of a Low Cost Carbon Nanotubes Field Electron Emission Thin Film and its Initial Application Research
p.1041

Inhomogeneous Lattice Distortion in Metallic Nanoparticles
p.1045

Evolution Mechanisms of Nano-Clusters in a Large-Scale System of 10⁶ Liquid Metal Atoms During Rapid Cooling Processes
p.1049

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A Computational Model for Nanoscale Self-Assembly of Monolayer Surfaces

Abstract:

A computational model is proposed to analyze the nanoscale self-assembling phenomenon of monolayers on heterogeneous surfaces. Morse potential is used to describe the pairpotential between molecules or atoms. Minimization of free energy is used to regulate different phases and lattices to form optimized heterogeneous structures of different sizes with periodical patterns. A representative volume element (RVE) is first defined and an optimization algorithm is developed to adjust the positions of particles in it to reduce its potential until global equilibrium is reached. The pair-potential distribution in the monolayer and the substrate layers are studied. It is interesting to observe that the pair-potential distribution in the substrate layers resumes uniformity just a few layers away from the interfacial boundary.