Constrained lattice density functional theory and its applications on vapor–liquid nucleations

Vapor-liquid phase transition occurs via a nucleation process, and depending on the role of foreign objects, nucleation can be either homogeneous or heterogeneous. In this review, we focus on the recently developed constrained lattice density functional theory （CLDFT） and its applications on vapor-liquid nucleation. We also review the recent theoretical advance on the stability of nanobubbles. Based on CLDFT, a pinning and supersaturation mechanism has proposed to interpret the surprising stability of surface nanobubbles. The mechanism can interpret most characteristics of nanobubbles. More importantly, the mechanism suggests that the critical nucleus can be stabilized under the condition of contact line pinning. Thus, CLDFT studies provide an alternative way to measure the critical nucleus that is difficult to measure experimentally in the bulk solution, through stabilizing it with surface roughness or heterogeneities.

Pressure Effect on Elastic and Lattice Dynamic Properties of Beryllium Selenide from First Principles

The lattice dynamic, elastic, and thermodynamic properties of Be Se were investigated with first principles calculations. The phase transition pressure from the zinc blende（B3） to the nickel arsenide（B8） structure of Be Se was determined. The elastic stability analysis suggests that the B3 structure Be Se is mechanically stable in the applied pressure range of 0-50 GPa. Our lattice dynamic calculations show that the B3 structure is lattice dynamically stable under high pressure. Within the quasiharmonic approximation, the thermodynamic properties including the constant volume heat capacity and constant pressure heat capacity are predicted.

A review of recent theoretical and computational studies on pinned surface nanobubbles

The observations of long-lived surface nanobubbles in various experiments have presented a theoretical challenge, as they were supposed to be dissolved in microseconds owing to the high Laplace pressure. However, an increasing number of studies suggest that contact line pinning, together with certain levels of oversaturation, is responsible for the anomalous stability of surface nanobubbles. This mechanism can interpret most characteristics of surface nanobubbles. Here, we summarize recent theoretical and computational work to explain how the surface nanobubbles become stable with contact line pinning. Other related work devoted to understanding the unusual behaviors of pinned surface nanobubbles is also reviewed here.