相关论文: Dynamics of water and solute transport in polymeri…
Polyamide membranes, such as nanofiltration (NF) and reverse osmosis (RO) membranes, are widely used for water desalination and purification. However, the mechanisms of solute transport and solute rejection due to charge interactions remain…
Despite the success of reverse osmosis (RO) for water purification, the molecular-level physico-chemical processes of contaminant rejection are not well understood. Here we carry out NEMD simulations on a model polyamide RO membrane to…
Effective water management is essential for the optimal performance of PEM fuel cells. We have developed an impedance model for liquid water transport through the membrane and coupled it with the two-phase model for cathode side impedance.…
Transport properties of liquid methanol and ethanol are predicted by molecular dynamics simulation. The molecular models for the alcohols are rigid, non-polarizable and of united-atom type. They were developed in preceding work using…
We present theory for ion and water transport through reverse osmosis membranes based on a Maxwell-Stefan framework combined with hydrodynamic theory for the reduced motion of particles in thin pores. We include all driving forces and…
Anion exchange membranes are used in alkaline fuel cells and offer a promising alternative to the more expensive proton exchange membrane fuel cells. However, hydroxide ion conductivity in anion exchange membranes is low, and the quest for…
Reverse Osmosis(RO) membranes are widespread nowadays for separating the solvent from a solution. RO membranes are made of polymer matrix. Experiments show changes in relative interaction of solvent and solute with RO membrane matrix lead…
Transport of water through ion-exchange membranes is of importance both for electrodialysis (ED) and reverse electrodialysis (RED). In this work, we extend our previous theory [J. Membrane Sci., 510, (2016) 370-381] and include water…
Reverse osmosis and nanofiltration are membrane-based methods that remove solutes from solvent, for instance they remove salts from water (desalination). In these methods, an applied pressure is the driving force for solvent to pass the…
In this paper, we explore osmotic transport by means of molecular dynamics (MD) simulations. We first consider osmosis through a membrane, and investigate the reflection coefficient of an imperfectly semi-permeable membrane, in the dilute…
One of the most promising applications in nanoscience is the design of new materials to improve water permeability and selectivity of nanoporous membranes. Understanding the molecular architecture behind these fascinating structures and how…
Equilibrium and biased MACE accelerated MD simulations in aqueous solutions are performed to investigate the ion capture and transport mechanisms of the {P5W30} Preyssler anion (PA) as the smallest representative member of the extended…
Polymer membranes are typically assumed to be inert and nonresponsive to the flux and density of the permeating particles in transport processes. Here, we study theoretically the consequences of membrane responsiveness and feedback on the…
Equilibrium molecular dynamics simulation and the Green-Kubo formalism were used to calculate self-diffusion coefficient, shear viscosity,and thermal conductivity for 30 different quadrupolar two-center Lennard-Jones fluids along the bubble…
We study the effects of solute interactions on osmotic transport through pores. By extending single-file, single-species kinetic models to include entrance of solute into membrane pores, we model the statistical mechanics of competitive…
The transport of water and protons in the cathode catalyst layer (CCL) of proton exchange membrane (PEM) fuel cells is critical for cell performance, but the underlying mechanism is still unclear. Herein, the ionomer structure and the…
Osmotic transport in nanoconfined aqueous electrolytes provides new venues for water desalination and "blue energy" harvesting; the osmotic response of nanofluidic systems is controlled by the interfacial structure of water and electrolyte…
We perform molecular dynamics simulations to investigate hydration structures and dynamics in seven water-containing polymers: PVA, PHEA, PHEMA, PBA, PMEMA, PEG, and PMEA. The analysis integrates four perspectives: the water-content…
Reverse Osmosis Membrane (ROM) filtration systems are widely applied in wastewater recovery, seawater desalination, landfill water treatment, etc. During filtration, the system performance is dramatically affected by membrane fouling which…
The extent of phase separation and water percolation in sulfonated membranes are the key to their performance in fuel cells. Toward this, the effect of hydration on the morphology and transport characteristics of sulfonated poly(ether ether…