Second inflection point of supercooled water surface tension induced by hydrogen bonds: A molecular-dynamics study.

Surface tension of supercooled water is a fundamental property in various scientific processes. In this study, we perform molecular dynamics simulations with the TIP4P-2005 model to investigate the surface tension of supercooled water down to 220 K. Our results show a second inflection point (SIP) in the surface tension at temperature TSIP ≈ 267.

Effects of molecular size and orientation on the interfacial properties and wetting behavior of water/-alkane systems: a molecular-dynamics study.

Molecular dynamics simulations (MD) are performed to study the interfacial structure/tension and wetting behavior of water/-alkane systems (water/C5 to water/C16 where C = CH(2 + 2)). In particular, we study complete-to-partial wetting transitions by changing the -alkane chain length () at a constant temperature, = 295 K. Simulations are carried out with a united-atom TraPPE model for -alkanes and the TIP4P-2005 model of water.

The effects of methanol clustering on methanol-water nucleation.

The formation of subcritical methanol clusters in the vapor phase is known to complicate the analysis of nucleation measurements. Here, we investigate how this process affects the onset of binary nucleation as dilute water-methanol mixtures in nitrogen carrier gas expand in a supersonic nozzle. These are the first reported data for water-methanol nucleation in an expansion device.

Molecular dynamics study of wetting of alkanes on water: from high temperature to the supercooled region and the influence of second inflection points of interfacial tensions.

To explore the wetting behavior of alkanes on bulk water interfaces, molecular dynamics (MD) simulations were carried out for united-atom PYS alkane models, and for SPC/E and TIP4P/2005 water models over a wide temperature range. The MD results at each temperature were used to find (1) the surface tension of the alkanes (octane, nonane) and water, and (2) the interfacial tensions of the alkane-water systems. These quantities were then used to calculate the spreading coefficient (S) and contact angle (θc) for each alkane on water.

Confined phase separation of aqueous-organic nanodroplets.

Nano-confined supercooled water occurs frequently in aqueous-organic aerosol nanodroplets that are ubiquitous in the atmosphere and in many industrial processes such as natural gas refining. The structure of these nanodroplets is important because it influences droplet growth and evaporation rates, nucleation rates, and radiative properties. We used classical molecular dynamics (MD) simulations to study the structures of binary water-butanol nanodroplets for several temperatures and droplet sizes.