Related papers: Hydrophobic and Ionic Interactions in Nano-sized W…
Diffusion of ions due to temperature gradients (known as thermal diffusion) in charged nanochannels is of interest in several engineering fields, including energy recovery and environmental protection. This paper presents a fundamental…
We examine five different popular rigid water models (SPC, SPCE, TIP3P, TIP4P and TIP5P) using MD simulations in order to investigate the hydrophobic hydration and interaction of apolar Lennard-Jones solutes as a function of temperature in…
The confinement of an ionic liquid between charged solid surfaces is treated using an exactly solvable 1D Coulomb gas model. The theory highlights the importance of two dimensionless parameters: the fugacity of the ionic liquid, and the…
This study has numerically investigated the effect of surface wettability on two-phase immiscible flow and dynamics of droplet pinch-off in a T-junction microchannel using finite element method. A conservative level set method (CLSM) has…
The layers of graphene oxide (GO) are found to be good for permeation of water but not for helium (Science 2012 335 (6067): 442-444) suggesting that the GO layers are dynamic in the formation of permeation route depending on the environment…
We study the distribution of colloidal particles confined in drying spherical droplets using both dynamic density functional theory (DDFT) and particle-based simulations. In particular, we focus on the advection-dominated regime typical of…
Understanding ion-transport under molecular confinement is essential for developing next-generation energy technologies, where ionic motion often occurs within nanoscale or angstrom-scale channels. In this study, we use the model system of…
The nucleation of gas hydrates is of great interest in flow assurance, global energy demand, and carbon capture and storage. A complex molecular understanding is critical to control hydrate nucleation and growth in the context of potential…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and other properties of a model solution consisting of NaCl salt dissolved in water-methanol mixture. The SPC/E water model and the united atom…
We present results of Molecular Dynamics (MD) calculations on the behavior of liquid nanodroplets on rough hydrophobic and hydrophilic solid surfaces. On hydrophobic surfaces, the contact angle for nanodroplets depends strongly on the root…
We have studied the structure of $^4$He droplets doped with magnesium atoms using density functional theory. We have found that the solvation properties of this system strongly depend on the size of the $^4$He droplet. For small drops, Mg…
In the present paper, experimental and numerical studies of interaction between different liquid droplets with different hot metal surfaces had been carried out and the obtained results were interpreted using graphs and pictures. Droplet…
Near-critical binary mixtures containing ions and confined between two charged and selective surfaces are studied within a Landau-Ginzburg theory extended to include electrostatic interactions. Charge density profiles and the effective…
Ionic behaviors, including ion distributions and hydration characteristics at solid-liquid interfaces, are important research interests in many important applications, such as electric double-layer capacitors and water lubrication. Here, we…
Droplet wicking and evaporation in porous nanochannels is experimentally studied on a heated surface at temperatures ranging from 35oC to 90oC. The fabricated geometry consists of cross-connected nanochannels of height 728 nm with…
Droplet-based interphase synthesis provides means to produce nanoparticles with low polydispersity by controlling mass transport through droplet dynamics. An experimentally validated model, based on coupled computational fluid dynamics with…
We consider a simple fluid confined between two parallel walls (substrates), separated by a distance L. The walls exert competing surface fields so that one wall is attractive and may be completely wet by liquid (it is solvophilic) while…
Anions generally associate more favorably with the air-water interface than cations. In addition to solute size and polarizability, the intrinsic structure of the unperturbed interface has been discussed as an important contributor to this…
We have established the detailed phase diagram of the prototypical deep eutectic solvent ethaline (ethylene glycol / choline chloride 2:1) as a function of the hydration level, in the bulk state and confined in the nanochannels of…
Ion transport in highly-confined space is important to various applications, such as biosensing and seawater desalination with nanopores. All-atom molecular dynamics simulations are conducted to investigate the transport of Na$^+$ and…