Related papers: Instantaneous Normal Mode analysis of liquid HF
The concept of vibrational density of states in glasses has been mirrored in liquids by the instantaneous-normal-mode spectrum. While in glasses instantaneous configurations correspond to minima of the potential-energy hypersurface and all…
Developing microscopic understanding of the thermal properties of liquids is challenging due to their strong dynamic disorder, which prevents characterization of the atomic degrees of freedom. There have been significant research interests…
We use the instantaneous normal mode approach to provide a description of the local curvature of the potential energy surface of a model for water. We focus on the region of the phase diagram in which the dynamics may be described by the…
In the context of the Instantaneous Normal Mode approach, the spectrum of the Hessian of Hamiltonian is a key quantity to describe liquids behaviour. The determination of the spectrum represents a major task for theoretical studies, and has…
We evaluate the density of states of the quenched normal modes of ST2 water, and their statistical fluctuations, for a range of densities spanning three regimes of behavior of a hydrogen bonded liquid: a lower-density regime of random…
The lack of a well-defined equilibrium reference configuration has long hindered a comprehensive atomic-level understanding of liquid dynamics and properties. The Instantaneous Normal Mode (INM) approach, which involves diagonalizing the…
Ab initio molecular dynamics simulations of liquid water under equilibrium ambient conditions, together with a novel energy decomposition analysis, have recently shown that a substantial fraction of water molecules exhibit a significant…
The network connectivity in liquid water is revised in terms of electronic signatures of hydrogen bonds (HBs) instead of geometric criteria, in view of recent X-ray absorption studies. The analysis is based on ab initio molecular-dynamics…
The local structure of liquid water as a function of temperature is a source of intense research. This structure is intimately linked to the dynamics of water molecules, which can be measured using Raman and infrared spectroscopies. The…
The hydrogen-bond (H-bond) network of high-pressure water is investigated by neural-network-based molecular dynamics (MD) simulations with the first-principles accuracy. The static structure factors (SSFs) of water at three densities, i.e.,…
We present a density-functional theory based molecular-dynamics study of the structural, dynamical, and electronic properties of liquid methanol under ambient conditions. The calculated radial distribution functions involving the oxygen and…
High-order harmonic generation (HHG) provides a powerful optical tool for probing ultrafast dynamics on the attosecond timescale. While its mechanisms in gases and solids are well-established, understanding nonlinear optical responses in…
The properties of the hydrogen bonds in ethylammonium nitrate are analyzed by using molecular dynamics simulations and infrared as well as nuclear magnetic resonance experiments. Ethylammonium nitrate features a flexible three-dimensional…
We investigate the relation between the dynamical features of a supercooled liquid and those of its potential energy landscape, focusing on a model liquid with density anomalies. We consider, at fixed temperature, pairs of state points with…
We study the statistical properties of eigenvalues of the Hessian matrix ${\cal H}$ (matrix of second derivatives of the potential energy) for a classical atomic liquid, and compare these properties with predictions for random matrix models…
Elastic network models (ENM) and constraint-based, topological rigidity analysis are two distinct, coarse-grained approaches to study conformational flexibility of macromolecules. In the two decades since their introduction, both have…
The homogeneous partly pinned fluid systems are simple models of a fluid confined in a disordered porous matrix obtained by arresting randomly chosen particles in a one-component bulk fluid or one of the two components of a binary mixture.…
At the fundamental level, our understanding of water hydrogen-bond dynamics has been largely built on the detailed analysis of classical molecular simulations. The latter served to develop a plethora of hydrogen bond definitions based on…
Interpretation of the X-ray spectra of water as evidence for its asymmetric structure has challenged the conventional symmetric nearly-tetrahedral model and initiated an intense debate about the order and symmetry of the hydrogen bond…
Viscosity, the resistance of a liquid to flow, is driven by atomic-scale friction but its microscopic origin remains poorly understood. We use a theoretical framework based on nonaffine linear response to decompose the viscosity of metallic…