相关论文: Low density interior in supercooled aqueous nanodr…
We investigate the solvation of methane and methane decorated with charges in spherically confined water droplets. Free energy profiles for a single methane molecule in droplets, ranging in diameter D, from 1 to 4 nm, show that the droplet…
Water under nanoconfinement at ambient conditions has exhibited low-dimensional ice formation and liquid-solid phase transitions, but with structural and dynamical signatures which map onto known regions of waters phase diagram. Using THz…
Ion distribution in aqueous electrolytes near the interface plays critical roles in electrochemical, biological and colloidal systems and is expected to be particularly significant inside nanoconfined regions. Electroneutrality of the total…
Using molecular dynamics simulations, we reveal emergent properties of hydrated electrode interfaces that while molecular in origin are integral to the behavior of the system across long times scales and large length scales. Specifically,…
The distribution of ions at the air/water interface plays a decisive role in many natural processes. It is generally understood that polarizable ions with low charge density are surface-active, implying they sit on top of the water surface.…
We investigate electrostatic stability of charged droplets, modeled as permeable, charged spheres, and their encapsidation in thin, arbitrarily charged nano-shells, immersed in a neutralizing asymmetric electrolyte background. The latter…
We develop a model for the thermodynamics and evaporation dynamics of aerosol droplets of a liquid such as water, surrounded by the gas. When the temperature and the chemical potential (or equivalently the humidity) are such that the vapour…
Water's ability to self-dissociate into H$_3$O$^+$ and OH$^-$ ions is central to acid-base chemistry and bioenergetics. Recent experimental advances have enabled the confinement of water down to the nanometre scale, even to the…
Through molecular dynamics simulations considering thermal vibration of surface atoms, ionic behaviors in concentrated NaCl solutions confined between discretely charged silicon surfaces have been investigated. The electric double layer…
Nanoscale confinement of molecules in a fluid can result in enhanced viscosity, local fluidic order, or collective motion. Confinement also affects ion transport and/or the rate and equilibrium concentration in a chemical reaction, all of…
We analyze thermodynamics of water samples confined in nanopores and prove that although the freezing temperature can be dramatically lower, the suppression of the ice nucleation leading to the freezing temperature depression is a truly…
The solvation process of an alkali ion (Na$^+$, K$^+$, Rb$^+$, Cs$^+$) inside a superfluid $^4$He$_{2000}$ nanodroplet is investigated theoretically using liquid $^4$He time-dependent density functional theory at zero temperature. We…
We study ion pair dissociation in water at ambient conditions using a combination of classical and ab initio approaches. The goal of this study is to disentangle the sources of discrepancy observed in computed potentials of mean force. In…
The Numerical Advanced Model of Electron Cyclotron Resonance Ion Source (NAM-ECRIS) is applied for studies of the physical processes in the source. Solutions of separately operating electron and ion modules of NAM-ECRIS are matched in…
Surface icing affects the safety and performance of numerous processes in technology. Previous studies mostly investigated freezing of individual droplets. The interaction among multiple droplets during freezing is investigated less,…
The present study examines evaporative cooling and the resulting deposition patterns of a sessile $Al_2O_3$-based nanofluid droplet on a hydrophobic glass substrate at different temperatures. Evaporation predominantly occurs in the pinned…
Thermodiffusion in aqueous electrolyte solutions exhibits complex dependencies on temperature, concentration, and salt composition, yet its microscopic origins remain incompletely understood. Here, we employ non-equilibrium molecular…
Ionic liquids constrained at interfaces or restricted in subnanometric pores are increasingly employed in modern technologies, including energy applications. Understanding the details of their behavior in these conditions is therefore…
We investigate the physical mechanisms governing the continuous transition from the droplet-dominated to the ion-dominated regime in electrosprays of highly conducting liquids. We characterize electrosprays of four ionic liquids using…
Twenty years ago Poole et al. (Nature 360, 324, 1992) suggested that the anomalous properties of supercooled water may be caused by a critical point that terminates a line of liquid-liquid separation of lower-density and higher-density…