相关论文: A concise tutorial review of reverse osmosis and e…

We investigate electro-osmosis in aqueous solutions of polyelectrolytes using mean-field equations. A solution of positively charged polyelectrolytes is confined between two negatively charged planar surfaces, and an electric field is…

Water dissociation represents one of the most important reactions in catalysis, essential to the surface and nano sciences [e.g., Hass et al., Science, 1998, 282, 265-268; Brown et al., Science 2001, 294, 67-69; Bikondoa et al., Nature…

Water scarcity is a dilemma facing much of the global population. Cation intercalation desalination (CID) cells, which use intercalation host compounds (IHCs) in combination with ion-exchange membranes (IEMs), could aid in addressing this…

To overcome the traditional paradigm of filtration, where separation is essentially performed upon steric sieving principles, we explore the concept of dynamic osmosis through active membranes. A partially permeable membrane presents a…

Semantic segmentation and semantic image synthesis are two representative tasks in visual perception and generation. While existing methods consider them as two distinct tasks, we propose a unified framework (SemFlow) and model them as a…

Partition Density Functional Theory (P-DFT) is a density embedding method that partitions a molecule into fragments by minimizing the sum of fragment energies subject to a local density constraint and a global electron-number constraint. To…

Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…

We present evidence that the Einstein relation (ER) breaks down completely in pure water and dilute aqueous solutions under strong centrifugation fields at 40 oC. Isotopologues (e.g., H2O-18) and solutes migrate at a speed of only 5% of…

A green transition in aviation requires a drastic upscaling of Sustainable Aviation Fuel (SAF). The power-to-liquid process for the production of CO2-neutral jet fuel via electricity, called e-SAF, directly replaces fossil jet fuel without…

Experiment Directed Simulations (EDS) is a method within a class of techniques seeking to improve molecular simulations by minimally biasing the system Hamiltonian to reproduce certain experimental observables. In a previous application of…

The spindown of a geostrophically balanced density front in an upper-ocean mixed layer is simulated with a large eddy simulation (LES) model that resolves O(1000) m down to O(1) m scale. Our goal is to examine the interaction between the…

A two-scale model is presented to simulate the dynamic ion transport and adsorption processes in porous electrodes used for capacitive deionization (CDI). At the pore scale, the Stokes equation governing water flow in porous CDI electrodes…

We compute the thermal conductivity of water within linear response theory from equilibrium molecular dynamics simulations, by adopting two different approaches. In one, the potential energy surface (PES) is derived on the fly from the…

In this chapter, I will enter into the roots of entropically-driven transport with a focus on diffusio-osmotic transport in nanochannels. Diffusio-osmosis is a subtle surface transport, originating in entropic driving forces occuring within…

Water-in-Salt-Electrolytes (WiSEs) are a promising class of next-generation electrolytes. Unlike classical dilute electrolytes or more conventional battery electrolytes, WiSEs are characterised by their super-concentrated salt concentration…

Recent experimental work has suggested that electroosmotic flows (EOF) through conical nanopores exhibit rectification in the opposite sense to the well-studied effect of ionic current rectification. A positive bias voltage generates large…

Erosion, entrainment and deposition are complex and dominant, but yet poorly understood, mechanical processes in geophysical mass flows. Here, we propose a novel, process-based, two-phase, erosion-deposition model capable of adequately…

Separation of salt ions from seawater using graphene oxide (GO) membrane is an emerging desalination method. Here, we investigate the dynamic behavior of water, sodium, and chloride ions inside GO membrane using a computational approach.…

The freshwater crisis is a growing concern and a pressing problem for the world because of the increasing population, civilization, and rapid industrial growth. The water treatment facilities are able to supply less than 1% of the total…

Over the past decade, capacitive deionization (CDI) has realized a surge in attention in the field of water desalination and can now be considered as an important technology class, along with reverse osmosis and electrodialysis. While many…