相关论文: Salt parameterization can drastically affect the r…
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…
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…
Water desalination through nanopores has been shown to be a promising alternative to the currently water purification processes. In spite the results in this direction obtained by means of computational simulations were animating there are…
Aqueous solid-liquid interfaces (SLI) are ubiquitous in nature and technology, often hosting molecular-level processes with macroscopic consequences. Molecular dynamics (MD) simulations offer a tool of choice to investigate interfacial…
We report a molecular dynamics (MD) simulation study of reverse osmosis desalination using nanoporous monolayer graphene passivated by SiH$_2$ and Si(OH)$_2$ functional groups. A highly accurate and detailed polarizable molecular mechanics…
The shift in water security demands improvements in alternative solutions such as saltwater desalination. One of the most efficient technologies in this scope is the reverse osmosis systems, a technology based on a membrane separation…
Many important processes affecting the Earth's climate are determined by the physical properties of seawater. Desalination of seawater is a significant source of drinking wate.Since the physical properties of seawater governing these…
Using molecular dynamic simulations we show that single-layers of molybdenum disulfide (MoS$_2$) and graphene can effectively reject ions and allow high water permeability. Solutions of water and three cations with different valence…
This study utilizes molecular dynamics simulations to scrutinize the influence of type and volume fraction of nanoparticle on the density of nanofluids, i.e. silver (as a hydrophilic case) and titanium dioxide (as a hydrophobic case)…
Simulating the dynamics of ions near polarizable nanoparticles (NPs) using coarse-grained models is extremely challenging due to the need to solve the Poisson equation at every simulation timestep. Recently, a molecular dynamics (MD) method…
Modelling micro- and meso-scopic scale thermodynamic and transport properties of soft condensed matter hinges upon its representation. This is especially relevant for polar solvents such as water, since these require effective…
The interaction of mass-selected atomic clusters and nanoparticles with surfaces attracts strong interest in view of fundamental research and technological applications. Understanding dynamics of the deposition process is important for…
In a recent publication, Trentin et al employed Molecular Dynamics (MD) simulations for the theoretical study of the wetting of the different polymorphs of cellulose by water, using the widely employed TIP3P model of water. Here we show…
Nanopore desalination technology hinges on high water-permeable membranes which, at the same time, block ions efficiently. In this study, we consider a recently synthesized [Science 363, 151-155 (2019)] phenine nanotube (PNT) for water…
Laminar MoS2 membranes show outstanding potential for practical applications in energy conversion/storage, sensing, and as nanofluidic devices. For water purification technologies, MoS2 membranes can form abundant nanocapillaries from…
We study ion pair dissociation in water at ambient conditions using a combination of classical and ab initio approaches. The goal of this study is to disentangle the sources of discrepancy observed in computed potentials of mean force. In…
Efficient water transport through nanostructure membranes is essential for advancing filtration and desalination technologies. In this study, we investigate the flow of water through molybdenum disulfide (MoS$_{2}$) nanopores of varying…
Describing the interactions of water molecules is one of the most common, yet critical, tasks in molecular dynamics simulations. Because of its unique properties, hundreds of attempts have been made to construct an ideal interaction…
Salt water is ubiquitous, playing crucial roles in geological and physiological processes. Despite centuries of investigations, whether or not water's structure is drastically changed by dissolved ions is still debated. Based on density…
Molecular dynamics simulations of ultrathin water film confined between atomically flat rigid diamond plates are described. Films with thickness of one and two molecular diameters are concerned and TIP4P model is used for water molecules.…