research

We present a method of modeling nanoparticle (NP) hydrophobicity using coarse-grained molecular dynamics (CG MD) simulations, and apply this to the interaction of lipids with nanoparticles. To model at a coarse-grained level the wettability or hydrophobicity of a given material, we choose the MARTINI coarse-grained force field, and determine through simulation the contact angles of MARTINI water droplets residing on flat regular surfaces composed of various MARTINI bead types (C1, C2, etc.).

Caleb Christianson and Michael T. Tolley

University of California San Diego

1.Introduction

Through strain-induced morphological instability, protruding patterns of roughly commensurate nanostructures are self-assembled on the surface of spherical core/shell systems. A three-dimensional (3D) phase field model is established for a closed substrate. We investigate both numerically and analytically the kinetics of the morphological evolution, from grooves to separated islands, which are sensitive to substrate curvature, misfit strain, and modulus ratio between the core and shell.

In our just published paper, we identify two ways to extract the energy (or power) flowing into a crack tip during propagation based on the power balance of areas enclosed by a stationary contour and a comoving contour. It is very interesting to find a contradiction that two corresponding energy release rates (ERRs), a surface-forming ERR and a local ERR, are different when stress singularity exists at a crack tip. Besides a rigorous mathematical interpretation, we deduce that the stress singularity leads to an accompanying kinetic energy at the crack tip.

Abstract