Abstract
The use of an Amphotericin B_Ergosterol (AmBEr) channel as an artificial water channel in forward osmosis filtration (FO) was studied via molecular dynamics (MD) simulation. Three channel models were constructed: a common AmBEr channel and two modified C3deOAmB_Ergosterol (C3deOAmBEr) channels with different diameters (12 Å and 18 Å). During FO filtration simulation, the osmotic pressure of salt-water was a driving force for water permeation. We examined the effect of the modified C3deOAmBEr channel on the water transport performance. By tracing the change of the number of water molecules along with simulation time in the saltwater region, the water permeability of the channel models could be calculated. A higher water permeability was observed for a modified C3deOAmBEr channel, and there was no ion permeation during the entire simulation period. The hydrated ions and water molecules were placed into the channel to explore the ion leakage behavior of the channels. The mean squared displacement (MSD) of ions and water molecules was obtained to study the ion leakage performance. The Amphotericin B-based channels showed excellent selectivity of water molecules against ions. The results obtained on an atomistic scale could assist in determining the properties and the optimal filtration applications for Amphotericin B-based channels.
Highlights
Access to potable water is becoming an important issue with the growth of pollution and expansion of the world’s population
We observed the transport behavior as it was driven by osmotic pressure within different simulation channel models, which allowed study and comparisons of the leakage mechanisms
Common Amphotericin B_Ergosterol (AmBEr) Channel (d = 12 Å) As shown in Figure 3, once the transport process was started, the amount of water molecules in the pure-water receptacle was decreased and the amount within the saltwater receptacle was increased until the simulation system reached a state of equilibrium after approximately 5 ns
Summary
Access to potable water is becoming an important issue with the growth of pollution and expansion of the world’s population. Water treatment via membrane processing has attracted much interest because of dependable performance and superior efficiency. A material referred to as Aquaporin has shown high potential to attain the type of ideal water treatment membrane that will be required [1]. Aquaporin garnered attention for both rapid water transport and complete ion rejection. This admirable performance has resulted in the introduction of biomimetic membranes. Kumar et al have successfully prepared a membrane using Aquaporin as a water transport channel with outstanding water permeability [3]. The realization of a low-priced, reliable, non-toxic, and safe water channel with high water transport performance has been a vexing pursuit
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