Lithium‐ion batteries (LIBs) have played an essential role in the energy storage industry and
dominated the power sources for consumer electronics and electric vehicles. Understanding …

The ubiquitous nature of atmospheric moisture makes it a significant water resource
available at any geographical location. Atmospheric water harvesting (AWH) technology …

The hydration structure of protons has been studied for decades in bulk water and
protonated clusters due to its importance but has remained elusive in planar confined …

Dynamical properties of liquid water were studied using Car-Parrinello [Phys. Rev. Lett. 55,
2471 (1985)] ab initio molecular dynamics (AIMD) simulations within the Kohn-Sham (KS) …

Abstract Ettringite,(Ca 6 [Al (OH) 6] 2 [SO 4] 3· nH 2 O, n= 24–27), is one of the common
phases of cement and plays an important role in cement chemistry as the primary cause of …

Toward the development of classical force fields for the accurate modeling of clay mineral-
water systems, we have extended the use of metal–O–H (M–O–H) angle bending terms to …

Nanofiltration (NF) membranes have been used extensively for lithium extraction
pretreatment from salt lake brine. However, the separation of lithium from divalent cations by …

The dynamics of breaking and structural relaxation of Cl-− water, Br-− water and water−
water hydrogen bonds in aqueous alkali halide solutions are investigated by means of …

We study the dynamics of the formation of multiple hydrogen bonds between ionic liquid
anions and cellulose using molecular dynamics simulations. We examine fifteen different …

We study theoretically the steady-state and ultrafast vibrational spectroscopy, in the OD-
stretch region, of dilute HOD in aqueous solutions of sodium bromide. Based on electronic …