Related papers: Lectures on Molecular- and Nano-scale Fluctuations…
In this study, using non-equilibrium molecular dynamics simulation, the flow of water in deformed carbon nanotubes is studied for two water models TIP4P/2005 and SPC/FH. The results demonstrated a non-uniform dependence of the flow on the…
In a previous work, we investigated a two-dimensional lattice-fluid model, displaying some waterlike thermodynamic anomalies. The model, defined on a triangular lattice, is now extended to aqueous solutions with apolar species. Water…
Cononsolvency is a phenomenon for which the solubility of a macromolecule decreases or even vanishes in the mixture of two good solvents. Although it has been widely applied in physicochemical, green chemical and pharmaceutical industry,…
In this work, the dielectric behavior of water inside charged nanoslit of graphene is studied to analized the water molecules under electrical confinement; through polarizing the nanoslit of graphene, creating an electric field inside the…
The dynamics for molecule formation, relaxation, diffusion, and desorption on amorphous solid water is studied in a quantitative fashion. We aim at characterizing, at a quantitative level, the formation probability, stabilization, energy…
We compared the diffusion of water confined in armchair and zigzag carbon nanotubes for rigid and flexible water models. Using one rigid model, TIP4P/2005, and two flexible models, SPC/Fw and SPC/FH, we found that the number of the number…
We revisit the long-standing question of whether water molecules dissociate on the Ru(0001) surface through nanosecond-scale path-integral molecular dynamics simulations on a sizable supercell. This is made possible through the development…
Reply to Comment by Flenner and Szamel on our paper in Nature Physics 8, 164 (2012).
First principles molecular dynamics simulation protocol is established using revised functional of Perdew-Burke-Ernzerhof (revPBE) in conjunction with Grimme's third generation of dispersion (D3) correction to describe properties of water…
Electric dipoles of water molecules, enclosed singly in regularly spaced nanopores of a cordierite crystal, become ordered at low temperature due to their mutual interaction and show the frequency dependence of their dielectric…
In the present work an attempt has been made to study the dynamics of a diatomic molecule N2 in water. The proposed model consists of Langevin stochastic differential equation whose solution is obtained through Euler's method. The proposed…
Water is a complex structured liquid of hydrogen-bonded molecules that displays a surprising array of unusual properties, also known as water anomalies, the most famous being the density maximum at about $4^\circ$C. The origin of these…
When analyzing the broadband absorption spectrum of liquid water (10^10 - 10^13 Hz), we find its relaxation-resonance features to be an indication of Frenkel's translation-oscillation motion of particles, which is fundamentally inherent to…
Water, when confined at the nanoscale acquires extraordinary transport properties. And yet there is no direct experimental evidence of these properties at nanoscale resolution. Here, by using 2D NMR diffusion-relaxation (D-T2) and…
These notes are loosely based on lectures given at the CERN Winter School on Supergravity, Strings and Gauge theories, February 2009 and at the IPM String School in Tehran, April 2009. I have focused on a few concrete topics and also on…
This paper reviews the molecular theory of hydrophobic effects relevant to biomolecular structure and assembly in aqueous solution. Recent progress has resulted in simple, validated molecular statistical thermodynamic theories and…
These lecture notes discuss classical models of liquid crystals, and the different ways in which defects are described according to the different models.
Liquid water is reluctant to lose hydrogen-bond coordination. Here we reveal that it also demands contraction and reorientation of the second molecular shell to compensate for coordination defects. Such molecular principle will be shown to…
These lecture notes consist of two major connected parts. The first part (Sections 1, 2), after a brief historical introduction, deals with the physics of critical points in thermodynamic equilibrium. The features of the fluctuations…
Fluid dynamical description of elementary particle collisions has a long history dating back to the works of Landau and Fermi. Nevertheless, it is during the last 10-15 years when fluid dynamics has become the standard tool to describe the…