Shape optimization of a meniscus-adherent nanotip.

A soluble tip can dissolve into a tip with curvature when partially immersed in a liquid. This process has been used in the manufacture of sophisticated tips. However, it is difficult to observe the dissolution process in the laboratory, and the dissolution mechanisms at the nanoscale still need to be better understood.

Direct observation of spreading precursor liquids in a corner.

Precursor liquid is a nanoscale liquid creeping ahead of the macroscopic edge of spreading liquids, whose behaviors tightly correlate with the three-phase reaction efficiency and patterning accuracy. However, the important spatial-temporal characteristic of the precursor liquid still remains obscure because its real-time spreading process has not been directly observed. Here, we report that the spreading ionic liquid precursors in a silicon corner can be directly captured on video using scanning electron microscopy.

Machine learning coarse-grained models of dissolutive wetting: a droplet on soluble surfaces.

Dissolutive wetting is not only a key problem in application fields such as energy, medicine, micro-devices and , but also a frontier issue of academic research. As an important tool for exploring the micro-mechanisms of dissolutive wetting, molecular dynamics simulations are limited by simulation scale and force field parameters. Thus, artificial intelligence is introduced into the multi-scale simulation framework to tackle such challenges.

Evaporation-induced fractal patterns: A bridge between uniform pattern and coffee ring.

Hypothesis: The rich variety of patterns induced by evaporating drops containing particles has significant guidance for coating processes, inkjet printing, and nanosemiconductors. However, most existing works construct a uniform pattern by suppressing the coffee ring effect, and establishing the connection between them is still an academic challenge.

Experiments: We report uniform, polygonal, and coffee ring patterns obtained by adjusting the solute concentration that sets in when an ethanol drop with dissolved ibuprofen is deposited on a silicon wafer.

Wall-Confined Spreading Dynamics on the Surface of Surfactant Solution.

A liquid spreading over another is a universal physical process in the nature, which was investigated by the scaling law to reveal the underlying mechanical mechanism over the decades. However, scaling laws are restricted to piecewise physical stages, respectively. It is a challenge to present a full physical picture for a dynamic spreading process covering a wide-spectrum speed.

Formation of Deposition Patterns Induced by the Evaporation of the Restricted Liquid.

Evaporation-induced self-assembly of colloids or suspensions has received increasing attention. Given its critical applications in many fields of science and industry, we report deposition patterns constructed by the evaporation of the restricted aqueous suspension with polystyrene particles at different substrate temperatures and geometric container dimensions. With the temperature increases, the deposition patterns transition from honeycomb to multiring to island, which is attributed to the competition between the particle deposition rate and the contact line velocity , and the dimension of the geometric container has an effect on the characteristics of patterns.

Topography-induced symmetry transition of droplets on quasi-periodically patterned surfaces.

Quasi-periodic structures of quasicrystals yield novel effects in diverse systems. However, there is little investigation on employing quasi-periodic structures in morphology control. Here, we show the use of quasi-periodic surface structures in controlling the transition of liquid droplets.

Dynamics of Dissolutive Wetting: A Molecular Dynamics Study.

Dissolutive wetting, i.e., dynamic wetting of a liquid droplet on dissolvable substrates, has been studied by molecular dynamics simulations.

Molecular dynamics simulations of the enhanced recovery of confined methane with carbon dioxide.

For the first time, the enhanced recovery of confined methane (CH4) with carbon dioxide (CO2) is investigated through molecular dynamics simulations. The adsorption energy and configuration of CH4 and CO2 on the carbon surface were compared, which shows that CO2 is a good candidate in displacing confined CH4. The energy barrier required for displacing CH4 by CO2 injection was found to depend on the displacement angle.

Statics and dynamics of electrowetting on pillar-arrayed surfaces at the nanoscale.

The statics and dynamics of electrowetting on pillar-arrayed surfaces at the nanoscale are studied using molecular dynamics simulations. Under a gradually increased electric field, a droplet is pushed by the electromechanical force to spread, and goes through the Cassie state, the Cassie-to-Wenzel wetting transition and the Wenzel state, which can be characterized by the electrowetting number at the microscale ηm. The expansion of the liquid is direction-dependent and influenced by the surface topology.

Phase transitions of a water overlayer on charged graphene: from electromelting to electrofreezing.

We show by using molecular dynamics simulations that a water overlayer on charged graphene experiences first-order ice-to-liquid (electromelting), and then liquid-to-ice (electrofreezing) phase transitions with the increase of the charge value. Corresponding to the ice-liquid-ice transition, the variations of the order parameters indicate an order-disorder-order transition. The key to this novel phenomenon is the surface charge induced change of the orientations of water dipoles, which leads to the change of the water-water interactions from being attractive to repulsive at a critical charge value qc.

Wetting on flexible hydrophilic pillar-arrays.

Dynamic wetting on the flexible hydrophilic pillar-arrays is studied using large scale molecular dynamics simulations. For the first time, the combined effect of the surface topology, the intrinsic wettability and the elasticity of a solid on the wetting process is taken into consideration. The direction-dependent dynamics of both liquid and pillars, especially at the moving contact line (MCL), is revealed at atomic level.

Capillary wave propagation during the delamination of graphene by the precursor films in electro-elasto-capillarity.

Molecular dynamics simulations were carried out to explore the capillary wave propagation induced by the competition between one upper precursor film (PF) on the graphene and one lower PF on the substrate in electro-elasto-capillarity (EEC). During the wave propagation, the graphene was gradually delaminated from the substrate by the lower PF. The physics of the capillary wave was explored by the molecular kinetic theory.

Hierarchical self-assembly of achiral amino acid derivatives into dendritic chiral nanotwists.

The organogel formation and self-assembly of a glycine-based achiral molecule were investigated. It has been found that the compound could gel organic solvents either at a lower temperature with lower concentration or at room temperature with higher concentration, which showed different self-assembled nanostructures. At a low temperature of -15 °C, the compound self-assembled into fibrous structures, whereas it formed distinctive flat microbelts at room temperature.

Tuning structural and mechanical properties of two-dimensional molecular crystals: the roles of carbon side chains.

A key requirement for the future applicability of molecular electronics devices is a resilience of their properties to mechanical deformation. At present, however, there is no fundamental understanding of the origins of mechanical properties of molecular films. Here we use quinacridone, which possesses flexible carbon side chains, as a model molecular system to address this issue.

Measurement of the rate of water translocation through carbon nanotubes.

We present an approach for measuring the water flow rate through individual ultralong carbon nanotubes (CNTs) using field effect transistors array defined on individual tubes. Our work exhibits a rate enhancement of 882-51 and a slip length of 53-8 nm for CNTs with diameters of 0.81-1.

Precursor film in dynamic wetting, electrowetting, and electro-elasto-capillarity.

Dynamic wetting and electrowetting are explored using molecular dynamics simulations. The propagation of the precursor film (PF) is fast and obeys the power law with respect to time. Against the former studies, we find the PF is no slip and solidlike.

Transport properties and induced voltage in the structure of water-filled single-walled boron-nitrogen nanotubes.

Density functional theorymolecular dynamics simulations were employed to give insights into the mechanism of voltage generation based on a water-filled single-walled boron-nitrogen nanotube (SWBNNT). Our calculations showed that (1) the transport properties of confined water in a SWBNNT are different from those of bulk water in view of configuration, the diffusion coefficient, the dipole orientation, and the density distribution, and (2) a voltage difference of several millivolts would generate between the two ends of a SWBNNT due to interactions between the water dipole chains and charge carriers in the tube. Therefore, this structure of a water-filled SWBNNT can be a promising candidate for a synthetic nanoscale power cell as well as a practical nanopower harvesting device.

Hydroelectric voltage generation based on water-filled single-walled carbon nanotubes.

A DFT/MD mutual iterative method was employed to give insights into the mechanism of voltage generation based on water-filled single-walled carbon nanotubes (SWCNTs). Our calculations showed that a constant voltage difference of several mV would generate between the two ends of a carbon nanotube, due to interactions between the water dipole chains and charge carriers in the tube. Our work validates this structure of a water-filled SWCNT as a promising candidate for a synthetic nanoscale power cell, as well as a practical nanopower harvesting device at the atomic level.