In this paper, we present an all-atomistic molecular dynamics simulation study to understand
the separation of cadmium (Cd2+) and lead (Pb2+) from the aqueous waste using …

In this work, using atomistic molecular dynamics (MD) simulations and polymer-assisted
ultrafiltration experiments, we explore the adsorption and removal of uranyl ions from …

The furfural-based compounds derived from biomass is proven to be reducing greenhouse
gas emissions for sustainable chemical processes. 5-hydroxymethylfurfural (5-HMF) is a bio …

In this manuscript, we present an all-atom molecular dynamics (MD) simulation to
understand the separation behavior of the gadolinium ions (Gd 3+) and its nitrates (NO 3–) …

All atom molecular dynamics simulations and experiments were performed to understand
the adsorption behavior of gadolinium (Gd3+) ion on the crown ethers grafted polystyrene …

Tri-iso-amyl phosphate (TiAP) is considered as a promising alternative to tri-butyl phosphate
(TBP) for the reprocessing of spent nuclear fuels. However, how radiation alters the …

Here, we use molecular dynamics simulations to evaluate the behavior of toluene (TOL) and
p-xylene (XYL) within three different solvents: n-hexane (HEX), n-heptane (HEP), and a …

With the continual development of lanthanides (Ln) in current technological devices, an
efficient separation process is needed that can recover greater amounts of these rare …

We report the synthesis of an ureido polymer containing 19-membered rings, prepared by
the cyclopolymerization of a bifunctional monomer trans-1, 2-bis (acryloyloxyethylureido) …

The role of polystyrene (PS) grafting to the dicyclohexano crown ether (DCHCE) in
extracting the Gd 3+ and UO 2 2+ is evaluated for the first time using atomistic molecular …