Thermodynamic, structural, and dynamical properties of nano-confined water using SPC/E and TIP4P models by molecular dynamics simulations

Abstract

Different morphologies of water molecules are confined between two parallel graphene surfaces.

Thermodynamics, Structure, and Dynamic Properties of Nanostructured Water Confined into B-, N-, and Si-Doped Graphene Surfaces and Carbon Nanotubes

“…The instability of the Si-doped system than the pure graphene can be due to the nonuniformity of the atom and bond distributions in doped system than the pure one. 57 This is also in good agreement with the recent theoretical and experimental works 24,57,58 on the doped carbon nanosystems.…”

“…Then, for the graphene systems, the MD simulations have been performed for 2 ns (1 ns for the equilibrationstep followed by 1 ns of production for computing the properties) which is comparable to the previous MD simulations on the confined water molecules between the graphene plates. 24,52 For the CNT systems, the MD simulations have been performed for 25 ns (20 ns for the equilibrationstep followed by 5 ns of production for computing the properties) which is comparable to the previous MD simulations on the confined water molecules into CNTs. 50 For the temperature and CNT diameter effects, additional runs of 10 ns were used.…”

“…1,22 Recent investigations also indicated that nanoconfined water tends to create rhombus and square shapes at high densities and create pentagonal or hexagonal ones at low densities. 23,24 Previous X-ray diffraction measurements showed that water molecules encapsulated inside carbon nanotubes (CNTs) keep their liquid forms at temperatures much more below their usual freezing temperature. The confined water molecules can form specific quasi one-dimensional structures known as ice nanotubes.…”

An atomistic simulation towards molecular design of silica polymorphs nanoparticles in polysulfone based mixed matrix membranes for CO2/CH4 gas separation

“…The observation has been explained through repulsion between the bulky fillers when their amount increased within the membrane matrix. [70] A similar observation has been observed for PSF/α-Tridymite MMMs. However, weight percentage of α-Tridymite that causes transition from decrement to increment in energy has been observed to be at 30 wt%.…”

Phase transitions in nanostructured water confined in carbon nanotubes by external electric and magnetic fields: a molecular dynamics investigation

“…Forming of these shapes has been also proved by molecular dynamics (MD) simulations under different temperatures, pressure, and CNT sizes. [6][7][8][9][10][11] Recently, some investigations reported that the conned water molecules show phase and shape transitions when experiencing electric or magnetic elds with different intensities in different directions. [12][13][14][15][16] For instance, Fu et al 12 studied the phase behavior of water conned in a CNT with the diameter of 1.2 nm under an external electric eld using MD simulations.…”