Chapter 9. Molecular Structure and Dynamics of Nano-Confined Water: Computer Simulations of Aqueous Species in Clay, Cement, and Polymer Membranes - IN2P3 - Institut national de physique nucléaire et de physique des particules Access content directly
Book Sections Year : 2014

Chapter 9. Molecular Structure and Dynamics of Nano-Confined Water: Computer Simulations of Aqueous Species in Clay, Cement, and Polymer Membranes

Andrey G. Kalinichev

Abstract

Molecular-level knowledge of the thermodynamic, structural, and transport properties of water confined by interfaces and nanopores of various materials is crucial for quantitative understanding and prediction of many natural and technological processes, including carbon sequestration, water desalination, nuclear waste storage, cement chemistry, fuel cell technology, etc. Computational molecular modeling is capable to significantly complement the experimental investigations of such systems by providing invaluable atomic-scale information leading to improved understanding of the specific effects of the substrate structure and composition on the structure, dynamics and reactivity of interfacial and nano-confined aqueous solutions. This paper offers a brief overview of recent efforts to quantify some of these effects for individual H2O molecules and hydrated ions confined at the interfaces and in nanopores of several typical hydrophilic and hydrophobic materials. The first molecular layer of aqueous solution at all substrates is often highly ordered, indicating reduced translational and orientational mobility of the H2O molecules. This ordering cannot be simply described as “ice-like”, but rather resembles the behavior of supercooled water or amorphous ice, although with very significant substrate-specific variations.
Fichier principal
Vignette du fichier
Kalinichev-NATO-2014-Chapter.pdf (529.58 Ko) Télécharger le fichier
Origin Files produced by the author(s)
Loading...

Dates and versions

in2p3-01577629 , version 1 (09-10-2018)

Identifiers

Cite

Andrey G. Kalinichev. Chapter 9. Molecular Structure and Dynamics of Nano-Confined Water: Computer Simulations of Aqueous Species in Clay, Cement, and Polymer Membranes. Lionel Mercury; Niels Tas; Michael Zilberbrand. NATO Science for Peace and Security Series C: Environmental Security. Transport and Reactivity of Solutions in Confined Hydrosystems., pp.99-111, 2014, Transport and Reactivity of Solutions in Confined Hydrosystems., 978-94-007-7533-6. ⟨10.1007/978-94-007-7534-3_9⟩. ⟨in2p3-01577629⟩
0 View
1 Download

Altmetric

Share

Gmail Mastodon Facebook X LinkedIn More