Exploring the structure and dynamics of nano-confined water molecules using molecular dynamics simulations

Water in Carbon Nanotubes: Pronounced Anisotropy in Dielectric Dispersion and Its Microscopic Origin

“…We provide simulation details and parametrization in SI section 2. 37,38 The main result of this work is shown in Figure 1. In Figure 1a, we plot ε z and ε x/y for cylindrically nanoconfined water against the inverse of the number of water molecules (N wat −1 ).…”

“…In the following we provide a detailed derivation of equations (5) and (6) of the main text used to obtain the reported numerical results. The derivation closely follows the formalisms described by Fröhlich, 1 Here, E is the Maxwell field, D is the electric displacement vector, P is the polarisation, and ε is the dielectric tensor.…”

“…The value of N wat is chosen from another set of equilibrium simulations with a water bath. We provide simulation details and parametrization in SI section 2. , …”

Solvation of narrow pores of graphene-like plates in simple dipolar liquids: Wetting and dewetting behavior and solvent dynamics for varying pore width and solute–solvent interaction

“…For example, there are studies which have considered water near atomistically modeled flat slab shaped graphitic plates or structureless smooth surfaces and also in the confined hydrophobic environments of nonpolar cavity of fullerene or in the cylindrical nanopores of http://dx.doi.org/10.1016/j.chemphys.2015.05.009 0301-0104/Ó 2015 Elsevier B.V. All rights reserved. single and multi-walled carbon nanotubes as well as in the surface of proteins [22][23][24][25][26][27][28][29][30][31][32][33][34][35][36][37][38][43][44][45][46][47][48][49][50][51][52][53][54][55][56]. Our focus of the present study has been on the solvation of hydrophobic surfaces in simple dipolar liquids without any complexities of hydrogen bonding.…”

Anisotropy of the proton kinetic energy as a tool for capturing structural transition in nanoconfined H$_2$O

“…Structural transitions of confined water strongly depend on the nature and scale of confinement [16][17][18]. An interesting feature of confinement that receives a detailed attention in recent years, regards the fluidsolid interface, with the goal of understanding how the hydrophobicity and hydrophilicity of the confining lattice surface affects the structure and dynamics of guest water molecules [19][20][21]. An exemplifying and well-studied example is water inside single wall carbon nanotubes (SWCNTs) [2,22,23].…”