Related papers: Structure of Liquid Nitromethane: Comparison of Si…
(short version) Accurate determination of the coherent static structure factor of disordered materials containing proton nuclei is prohibitively difficult by neutron diffraction, due to the large incoherent cross section of $^1$H. This…
Liquids generally become more ordered upon cooling. However, it has been a long-standing debate on whether such structural ordering in liquid water takes place continuously or discontinuosly: continuum vs. mixture models. Here, by computer…
We have developed x-ray diffraction measurements with high energy-resolution and accuracy to study water structure at three different temperatures (7, 25 and 66 C) under normal pressure. Using a spherically curved Ge crystal an energy…
We simulate the liquid silicon surface with first-principles molecular dynamics in a slab geometry. We find that the atom-density profile presents a pronounced layering, similar to those observed in low-temperature liquid metals like Ga and…
The overall goal of this thesis is to investigate the connection between the dynamics and structure of molecular glass formers, by testing different scaling laws for both. The inspiration for this work is the Isomorph theory because it…
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…
Mathematical diffraction theory is concerned with the analysis of the diffraction image of a given structure and the corresponding inverse problem of structure determination. In recent years, the understanding of systems with continuous and…
We report the first measurements of the dynamics of liquid germanium (l-Ge) by quasi-elastic neutron scattering on time-of-flight and triple-axis spectrometers. These results are compared with simulation data of the structure and dynamics…
This fluid dynamics video shows the breakup of a droplet in a stationary homogeneous and isotropic turbulent flow. We consider droplets with the same density of the transporting fluid. The droplets and the fluid are numerically modelled by…
Neutron diffraction results obtained for plastic crystalline dichlorodibromomethane (CBr2Cl2) have been modelled by means of the Reverse Monte Carlo method. Comparison with its liquid phase is provided at several levels of the atomic…
The dynamic structure factor is the quantity, which can be measured by means of Brillouin light-scattering as well as by means of inelastic scattering of neutrons and X-rays. The spectral (or frequency) moments of the dynamic structure…
We analyse the connections between structure and dynamics in two model glass-formers, using the mutual information between an initial configuration and the ensuing dynamics to compare the predictive value of different structural…
The influence of edge roughness in angle resolved scatterometry at periodically structured surfaces is investigated. A good description of the radiation interaction with structured surfaces is crucial for the understanding of optical…
A multicomponent extension of our recent theory of simple fluids [ U.M.B. Marconi and S. Melchionna, Journal of Chemical Physics, 131, 014105 (2009) ] is proposed to describe miscible and immiscible liquid mixtures under inhomogeneous, non…
Disclinations lines play a key role in many physical processes, from the fracture of materials to the formation of the early universe. Achieving versatile control over disclinations is key to developing novel electro-optical devices,…
We develop an approach to liquid thermodynamics based on collective modes. We perform extensive molecular dynamics simulations of noble, molecular and metallic liquids and provide the direct evidence that liquid energy and specific heat are…
The design of moderators and cold sources of neutrons is a key point in research-reactor physics, requiring extensive knowledge of the scattering properties of very important light molecular liquids such as methane, hydrogen and their…
We use the ``isoconfigurational ensemble'' [Phys. Rev. Lett. {\bf 93}, 135701 (2004)] to analyze both dynamical and structural properties in simulations of a glass forming molecular liquid. We show that spatially correlated clusters of low…
The present investigation examines the relationship between structural order, diffusivity anomalies, and density anomalies in liquid silica by means of molecular dynamics simulations. We use previously defined orientational and…
Using molecular simulation to aid in the analysis of neutron reflectometry measurements is commonplace. However, reflectometry is a tool to probe large-scale structures, and therefore the use of all-atom simulation may be irrelevant. This…