Related papers: Molecular Dynamics Study of Orientational Cooperat…
Dynamical crossover in water is studied by means of computer simulation. The crossover temperature is calculated from the behavior of velocity autocorrelation functions. The results are compared with experimental data. It is shown that the…
We present the results of molecular dynamics simulations of the extended simple point charge (SPC/E) model of water to investigate thethermodynamic and dynamic properties of stretched and supercooled water. We locate the liquid-gas…
There is a long-standing question about the molecular configuration of interfacial water molecules in the proximity of solid surfaces, particularly carbon atoms which play a crucial role in electrochemistry and biology. In this study, the…
A microscopic model able to describe simultaneously the dynamic viscosity and the self-diffusion coefficient of fluids is presented. This model is shown to emerge from the introduction of fractional calculus in a usual model of condensed…
The intra-molecular $^1$H-NMR dipole-dipole relaxation of molecular fluids has traditionally been interpreted within the Bloembergen-Purcell-Pound (BPP) theory of NMR intra-molecular relaxation. The BPP theory draws upon Debye's theory for…
The work is devoted to the investigation of properties of water vapor. The main attention is focused on the physical nature of its effective polarizability and heat capacity at constant volume. We show that the specific temperature…
Using molecular dynamics simulations we investigate the finite-size dependence of the dynamical properties of a diatomic supercooled liquid. The simplicity of the molecule permits us to access the microsecond time scale. We find that the…
Dissipative particle dynamics (DPD) is a relatively new technique which has proved successful in the simulation of complex fluids. We caution that for the equilibrium achieved by the DPD simulation of a simple fluid the temperature depends…
Water plays a key role in biological membrane transport. In ion channels and water-conducting pores (aquaporins), one dimensional confinement in conjunction with strong surface effects changes the physical behavior of water. In molecular…
Motivated by the very low diffusivity recently found in ab initio simulations of liquid water, we have studied its dependence with temperature, system size, and duration of the simulations. We use ab initio molecular dynamics (AIMD),…
We study water between parallel metal walls under applied electric field accounting for the image effect at $T=298$ K. The electric field due to the surface charges serves to attract and orient nearby water molecules, while it tends to a…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the…
We explore clustering of curcumin molecules in water by using the OPLS-UA model for the enol conformer of curcumin (J. Mol. Liq., 223, 707, 2016) and the SPC-E water model. With this purpose, solutions of 2, 4, 8, 12, 16 and 20 curcumin…
We use $^2$H NMR to study the rotational motion of supercooled water in silica pores of various diameters, specifically, in the MCM-41 materials C10, C12, and C14. Combination of spin-lattice relaxation, line-shape, and stimulated-echo…
Water is vital for life, and without it biomolecules and cells cannot maintain their structures and functions. The remarkable properties of water originate from its ability to form hydrogen-bonding networks and dynamics, which the…
We numerically examine dynamical heterogeneity in a highly supercooled three-dimensional liquid via molecular-dynamics simulations. To define the local dynamics, we consider two time intervals, $\tau_\alpha$ and $\tau_{\text{ngp}}$.…
A large number of water models exists for molecular simulations. They differ in the ability to reproduce specific features of real water instead of others, like the correct temperature for the density maximum or the diffusion coefficient.…
We report extensive simulations of liquid supercooled states for a simple three-sites molecular model, introduced by Lewis and Wahnstr"om [L. J. Lewis and G. Wahnstr"om, Phys. Rev. E 50, 3865 (1994)] to mimic the behavior of…
Supercooled water is a metastable phase of liquid water below the melting temperature. An interesting discussion recently developed on the relationship between crystallization rate and the time scales of equilibration within the liquid…
We use molecular dynamics simulations in two dimensions to investigate the possibility that a core-softened potential can reproduce static and dynamic anomalies found experimentally in liquid water: (i) the increase in specific volume upon…