Atmospheric aerosols play a very important role in atmospheric processes and have a major influence on the global climate. In this paper, we report results of a molecular dynamics study on the unique properties of organic-coated water droplets. In particular, we find that, for particles preferring an inverted micelle structure, the lower chain-chain interaction, with increasing radial distance ...

In this work, molecular dynamics simulation is performed to study the density and surface tension of water for a range of temperatures from 300 to 600 K. The extended simple point charge interaction potential for water is used. The particle-particle particle-mesh method, which automatically includes untruncated long-range terms, is used for the Lennard-Jones and the Coulombic terms. The results...

The dynamics of nanoscopic capillary waves on simple liquid surfaces is analyzed using molecular dynamics simulations. Each Fourier mode of the surface is obtained from the molecular positions, and its time behavior compared with the hydrodynamic prediction. We trace the transition from propagating to overdamped modes, at short wavelengths. The damping rate is in very good agreement with the hy...

Tension at the surface is a most fundamental physicochemical property of a liquid surface. The concept of surface tension has widespread implications in numerous natural, engineering and biomedical processes. Research to date has been largely focused on the liquid side; little attention has been paid to the vapor--the other side of the surface, despite over 100 years of study. However, the ques...

Molecular dynamic simulations are used to study the structural stability of gold nanorods upon heating. We show that the global stability of the rod is governed by the free energetics of its surface. In particular, an instability of surface facets nucleates a bulk instability that leads to both surface and bulk reorganization of the rod. The surface reorganizes to form new, more stable, {111} f...

Described is a straightforward procedure for forming organized substrate-immobilized nanoprisms which are single crystalline, surfactant-free and which form a heteroepitaxial relationship with the underlying substrate. The devised route utilizes truncated Au octahedrons formed through solid state dewetting techniques as high temperature heterogeneous nucleation sites for Ag adatoms which are ar...

Some pattern formation processes on single-crystal catalytic surfaces involve transitions between alternative surface phases coupled with oscillatory reaction dynamics. We describe a two-tier symmetry-breaking model of this process, based on nanoscale boundary dynamics interacting with oscillations of adsorbate coverage on microscale. The surface phase distribution oscillates together with adso...

Interfacial properties of helium nanobubbles in water at normal conditions have been investigated using large-scale molecular dynamics simulations for systems including over one million atoms. The surface tension of a helium nanobubble is a convex function with respect to the bubble radius, and is estimated to vanish at a critical radius of approximately 1 nm.

In their Perspective 1 based on recent work of the group, 2 Xie and Gao outline a simple theory for rationalizing the specific effects of ions on proteins, i.e., the Hofmeister series. 3 Their approach is thermodynamic, based on activity coefficients, surface tension and solubility data. It is also systematic, detailing individual contributions to the overall protein salting-out/salting-in and ...

We use large-scale molecular dynamics simulations of a simple glass-forming system to investigate how its liquid-gas phase separation kinetics depends on temperature. A shallow quench leads to a fully demixed liquid-gas system whereas a deep quench makes the dense phase undergo a glass transition and become an amorphous solid. This glass has a gel-like bicontinuous structure that evolves very s...