Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …

Smart photovoltaic windows represent a promising green technology featuring tunable
transparency and electrical power generation under external stimuli to control the light …

The success of colloidal semiconductor nanocrystals (NCs) in science and optoelectronics is
inextricable from their surfaces. The functionalization of lead halide perovskite NCs,,,–poses …

Interaction between natural organic matters (NOM) and heavy metal cations in aqueous
environment are of great significance for maintaining stability of organic carbon and …

The molecular-scale adsorption mechanism of heavy metal ions in the interlayer and
nanopore regions of montmorillonite (MMT) were investigated by molecular dynamics …

Currently, layered graphene oxide (GO) membranes have gained considerable attention
due to their high separation efficiency in water treatment. However, a molecular-level …

Abstract Hydrogen Fuel Cell Electric Vehicles (HFCEVs) and Natural Gas Vehicles (NGVs)
are cleaner alternatives to present oil-based vehicles. The main problem of these …

The origin of the dissolution of methylammonium lead trihalide (MAPI) crystals in liquid water
is clarified by finite-temperature molecular dynamics by developing a MYP-based force field …

Abstract Adsorption of lead (Pb 2+) onto the montmorillonite (Mt) surface is one of the key
approaches to remove Pb 2+ in geological and environmental engineering. Temperature …

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 …