相关论文: Free-Energy Analysis of Bubble Nucleation on Elect…
Bubble formation in electrochemical system often hinders reaction efficiency by reducing active surface area and obstructing mass transfer, yet the mechanisms governing their nanoscale nucleation dynamics and impact remains unclear. In this…
In gas evolving electrolysis, bubbles grow at electrodes due to a diffusive influx from oversaturation generated locally in the electrolyte by the electrode reaction. When considering electrodes of micrometer-size resembling catalytic…
The nucleation of vapor bubbles within a superheated fluid is studied using density functional theory. The nudged elastic band technique is used to find the minimum energy pathway from the metastable uniform liquid to the stable uniform gas…
Understanding O2 bubble nucleation and growth during the oxygen evolution reaction (OER) is crucial to comprehend their influences on catalytically active sites in the process. To achieve this goal, mapping the spatial variation of…
The crystallisation of entangled polymers from their melt is investigated using computer simulation with a coarse-grained model. Using hybrid Monte Carlo simulations enables us to probe the behaviour of long polymer chains. We identify…
The formation, growth and detachment of gas bubbles on electrodes are omnipresent in electrolysis and other gas-producing chemical processes. To better understand their role in the mass transfer efficiency, we perform experiments involving…
Understanding the nucleation and growth dynamics of the surface bubbles generated on a heated surface can benefit a wide range of modern technologies, such as the cooling systems of electronics, refrigeration cycles, nuclear reactors and…
We determined bulk crystal nucleation rates in aqueous suspensions of charged spheres at low metastability. Experiments were performed in dependence on electrolyte concen-tration and for two different particle number densities. The…
Three-dimensional direct numerical simulation of electrolysis is applied to investigate the growth and detachment of bubbles at electrodes. The moving gas-liquid interface is modeled employing the VOF-based method. To ensure the accuracy of…
Understanding the stability mechanism of surface micro/nanobubbles adhered to gas-evolving electrodes is essential for improving the efficiency of water electrolysis, which is known to be hindered by the bubble coverage on electrodes. Using…
The efficiency of water electrolysis is significantly impacted by the generation of micro- and nanobubbles on the electrodes. Here molecular dynamics simulations are used to investigate the dynamics of single electrolytic nanobubbles on…
The issue of the nucleation and slow closure mechanisms of non superhelical stress-induced denaturation bubbles in DNA is tackled using coarse-grained MetaDynamics and Brownian simulations. A minimal mesoscopic model is used where the…
We simulate the homogeneous nucleation of ice from supercooled liquid water at 220 K in the isobaric-isothermal ensemble using the MW monatomic water potential. Monte Carlo simulations using umbrella sampling are performed in order to…
It is widely believed that heterogeneous nucleation occurs without an activation process when the surface is completely wettable. In this report, we review our previous work [J.Chem.Phys {\bf 134}, 234709 (2011)] to show that the critical…
We study the nucleation of the liquid phase from a supersaturated vapor in two dimensions (2D). Using different Monte Carlo simulation methods, we calculate the free energy barrier for nucleation, the line tension and also investigate the…
Nucleation at large metastability is still largely an unsolved problem, although is a problem of tremendous current interest, with wide practical value. It is well-accepted that the classical nucleation theory (CNT) fails to provide a…
We find an interesting interplay between the range of the attractive part of the interaction potential and the extent of metastability (as measured by supersaturation) in gas-liquid nucleation. We explore and exploit this interplay to…
Despite its relevance in biology and engineering, the molecular mechanism driving cavitation in water remains unknown. Using computer simulations, we investigate the structure and dynamics of vapor bubbles emerging from metastable water at…
Recent very large molecular dynamics simulations of homogeneous nucleation with $(1-8) \cdot 10^9$ Lennard-Jones atoms [Diemand et al. J. Chem. Phys. {\bf 139}, 074309 (2013)] allow us to accurately determine the formation free energy of…
Surface nanobubbles are complex micro- and nanoscale fluid systems. While thermodynamics is believed to dominate nanobubble dynamics, the precise mechanism by which nanobubble evolution is driven by thermodynamics remains unclear. It is…