Related papers: Second-Harmonic Scattering as a Probe of Structura…
Second-Harmonic Scatteringh (SHS) experiments provide a unique approach to probe non-centrosymmetric environments in aqueous media, from bulk solutions to interfaces, living cells and tissue. A central assumption made in analyzing SHS…
Binary mixtures of water with lower alcohols display non-linear phase behaviour upon mixing which are attributed to potential cluster formation at molecular level. Unravelling such elusive structures requires the investigation of…
The secondary atomization of liquid droplets is a common physical phenomenon in many industrial and engineering applications. Atomization in high speed compressible flows is less well understood than its more frequently studied low Mach…
Two-dimensional spectroscopic techniques combining terahertz (THz), infrared (IR), and visible pulses offer a wealth of information about coupling among vibrational modes in molecular liquids, thus providing a promising probe of their local…
Recent probing of H2O-D2O mixtures by various means (neutron deep-inelastic scattering, Raman absorption, electrical H+/D+ conductivity) revealed an unexpected dependence of the relevant physical quantities on the isotopic composition of…
Compressing or cooling a fluid typically enhances its static interparticle correlations. However, there are notable exceptions. Isothermal compression can reduce the translational order of fluids that exhibit anomalous waterlike trends in…
Incoherent neutron scattering experiments are simulated for simple dynamic models: a glass (with a smooth distribution of harmonic vibrations) and a viscous liquid (described by schematic mode-coupling equations). In most situations…
An efficient approach for the simulation of ion scattering from solids is proposed. For every encountered atom, we take multiple samples of its thermal displacements among those which result in scattering with high probability to finally…
Water is an ubiquitous liquid that has several exotic and anomalous properties. Despite its apparent simple chemical formula, its capability of forming a dynamic network of hydrogen bonds leads to a rich variety of physics. Here we study…
In this work, we develop a framework for atomistic modeling of electronic polarizability to predict the Raman spectra of hydrogen-bonded clusters and liquids from molecular dynamics (MD) simulations. The total polarizability of the system…
Water is the matrix of life and is generally considered a homogeneous, uniform, liquid. Recent experiments report that water is instead a two-state liquid. However, subsequently, these findings were contested. The structure of water and…
Many important ultrafast phenomena take place in the liquid phase. However, there is no practical theory to predict how liquids respond to intense light. Here, we propose an $ab~initio$ accurate method to study the non-perturbative…
We consider the elastic scattering of electrons by hydrogen atoms in the presence of a two-color circularly polarized laser field in the domain of moderate intensities below $10^{13}$ W/cm$^2$ and high projectile energies. A hybrid approach…
In an idealized way, some turbulent flows can be pictured by assemblies of many vortices characterized by a set of particle distribution functions. Ultrasound provide an useful, nonintrusive, tool to study the spatial structure of vorticity…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
We develop a multi-scale theoretical approach aimed at calculating from first principles X-ray absorption spectra of liquid solutions and disordered systems. We test the method by considering the paradigmatic case of Zn(II) in water which,…
This dissertation is founded on the central notion that structural correlations in dense fluids, such as dense gases, liquids, and glasses, are directly related to fundamental interatomic forces. This relationship was identified early in…
It has been extensively demonstrated through first principles quantum mechanics calculations that water exhibits strong hydrogen bond cooperativity. Classical molecular simulation and statistical mechanics methods typically assume pairwise…
Explicit simulations of fluid mixtures of highly size-dispersed particles are constrained by numerical challenges associated with identifying pair-interaction neighbors. Recent algorithmic developments have ameliorated these difficulties to…
Systematic Raman experiments performed on water and water-ethanol samples, stored in different containers (fused silica, polypropylene, soda-lime glass type III) for several hours, have shown that the luminescence contribution to the Raman…