相关论文: Transitions between Inherent Structures in Water
The potential energy landscape (PEL) of supercooled binary Lennard-Jones (BLJ) mixtures exhibits local minima, or inherent structures (IS), which are organized into meta-basins (MB). We study the particle rearrangements related to…
The mechanism of diffusion in supercooled liquids is investigated from the potential energy landscape point of view, with emphasis on the crossover from high- to low-T dynamics. Molecular dynamics simulations with a time dependent mapping…
To comprehend the complexities of the ice-water interface, we perform a study that attempts to correlate the altered dynamics of water to its perturbed structure at, and due to, the interface. The deviation from bulk values of structural…
We introduce time correlation functions between Inherent Structures (IS) of a supercooled liquid. We show that these functions are useful to relate the slowing down of the dynamics to the structure of the energy landscape near the glass…
We present a large-scale (36000-particle) computational study of the "inherent structures" (IS) associated with equilibrium, two-dimensional, one-component Lennard-Jones systems. Our results provide strong support both for the…
It has recently been shown that the TIP4P/Ice model of water can be studied numerically in metastable equilibrium at and below its liquid-liquid critical temperature. We report here simulations along a subcritical isotherm, for which two…
The self-diffusion constant D is expressed in terms of transitions among the local minima of the potential (inherent structure, IS) and their correlations. The formulae are evaluated and tested against simulation in the supercooled,…
We show by inherent structure (IS) analysis that the sharp composition dependent breakdown of the Stokes-Einstein relation correlates surprisingly well with an equally sharp non-monotonic variation in the average inherent structure (IS)…
In part I of this paper the electric behaviour of pure water is described by an interstitial-ice model, the so-called Protonic-Semiconductor Interstitial-Ice or PSII model. Liquid water consists of an intact ice-like lattice with a…
An equilibrated model glass-forming liquid is studied by mapping successive configurations produced by molecular dynamics simulation onto a time series of inherent structures (local minima in the potential energy). Using this ``inherent…
Recent first-principle calculations unveiled a distinctive dynamic behavior in water molecule rotation during the melting process of highly confined water, indicating a notable time-scale separation in diffusion. In this short paper, we…
Within the framework of density functional theory, the inclusion of exact exchange and non-local van der Waals/dispersion (vdW) interactions is crucial for predicting a microscopic structure of ambient liquid water that quantitatively…
The object of this study is the kinetic process of solid-liquid first-order phase transition - melting of carbon dioxide CS-I hydrate with various cavity occupation ratios. The work was done within a framework of study on the local…
The microscopic description of the local structure of water remains an open challenge. Here, we adopt an agnostic approach to understanding water's hydrogen bond network using data harvested from molecular dynamics simulations of an…
The supra-molecular structure of a liquid is strongly connected to its dynamics which in turn controls macroscopic properties such as viscosity. Consequently, detailed knowledge about how this structure changes with temperature is essential…
Dynamic fluctuations in hydrogen-bond network of water occur from femto- to nano-second timescale and provides insights into structural/dynamical aspects of water at ion-water interfaces. Employing terahertz spectroscopy assisted with…
We employ the Distance Matrix method to investigate metabasin dynamics in supercooled water. We find that the motion of the system consists in the exploration of a finite region of configuration space (enclosing several distinct local…
In equilibrium and supercooled liquids, polymorphism is manifested by thermodynamic regions defined in the phase diagram, which are predominantly of different short- and medium-range order (local structure). It is found that on the phase…
Water freezing is ubiquitous on Earth, affecting many areas from biology to climate science and aviation technology. Probing the atomic structure in the homogeneous ice nucleation process from scratch is of great value but still…
This work is dedicated to the theoretical investigation of the influence of water clusters' organisation and size on the electronic spectrum of an interacting benzene (Bz) molecule using both TD-DFT and CASPT2 approaches. Two series of…