Jump to main content
Jump to site search


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

Author affiliations

Abstract

Nanoconfined water plays a significant role in nature. In recent years, many efforts have been dedicated to determine how the properties of nano-confined water change in nanopores and how these changes influence different systems, such as biological systems, and water flow in different media, such as cements and zeolites. In this work, we have simulated water molecules with different densities between two parallel graphene sheets with different distances at 300 K. Various thermodynamic, structural, and dynamical properties of the confined water molecules have been investigated using the SPC/E and TIP4P models. Our results showed that the confined systems are more stable when the pore size is between 6 and 7 Å. The energy of the confined water molecules also decreases with increasing density up to 0.6 g cc−1. Our observations showed that the confined water molecules tend to form square and rhombus structures at higher densities and tend to form pentagonal and hexagonal structures at lower densities. Pentagonal and hexagonal structures can be also more frequently observed for confined water molecules at smaller pore sizes. The most stable structure of the confined water molecules based on the SPC/E model is the rhombic structure. Our results also showed that the most stable state of the TIP4P model has fewer rhombus structures than that of the SPC/E model. Also, the TIP4P model presents greater self-diffusion values (especially at large pore sizes) than the SPC/E model. We also recognized a nanostructure phase transition from a region of high hydrogen bonding (HB) to a region of low HB by decreasing the density below around 0.6 g cc−1. The region of high HB is more ordered and contains more rhombus or square structures.

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

Back to tab navigation

Supplementary files

Publication details

The article was received on 10 Mar 2018, accepted on 20 Aug 2018 and first published on 21 Aug 2018


Article type: Paper
DOI: 10.1039/C8NJ01185K
Citation: New J. Chem., 2018, Advance Article
  •   Request permissions

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

    E. Jalalitalab, M. Abbaspour and H. Akbarzadeh, New J. Chem., 2018, Advance Article , DOI: 10.1039/C8NJ01185K

Search articles by author

Spotlight

Advertisements