相关论文: Modeling of disordered materials: radial distribut…
Vibrational properties of molecular crystals are constantly used as structural fingerprints, in order to identify both the chemical nature and the structural arrangement of molecules. The simulation of these properties is typically very…
The vibrational properties of a high-quality realistic model of amorphous silicon are examined. The longitudinal and transverse dynamical structure factors are calculated, and fitted to a damped harmonic oscillator (DHO) function. The width…
We present a semi-analytical model to simulate bidirectional reflectance distribution function (BRDF) spectra of a rough slab layer containing impurities. This model has been optimized for fast computation in order to analyze hyperspectral…
It is well known that the classical energetically consistent micropolar model has limits in simulating the frequency band structure of packed granular materials (see Merkel et al., 2011). It is here shown that if a standard continualization…
Both the stretch and bend vibrational spectrum and the intensity of infrared transitions in a tetrahedral molecule are studied in a U(2) algebraic model, where the spurious states in the model Hamiltonian and the wavefunctions are exactly…
The detection of vibrational excitations of individual molecules on surfaces by scanning tunneling spectroscopy does not obey strict selection rules but rather propensity rules. The experimental verification of these is challenging because…
We propose a new method to characterize the spatial distribution of particles' vibrations in solids with much lower computational costs compared to the usual normal mode analysis. We excite the specific vibrational mode in a two dimensional…
Disordered solids exhibit unusual properties of their vibrational states and thermal conductivities. Recent progresses have well established the concept of "elastic heterogeneity", i.e., disordered materials show spatially inhomogeneous…
We formulate a phenomenological model for the segregation of binary mixtures of rough and smooth granular materials in a rotating drum. Our model successfully replicates a range of experimental behaviours, e.g., rapid radial segregation;…
Acquiring bidirectional reflectance distribution functions (BRDFs) is essential for simulating light transport and analytically modeling material properties. Over the past two decades, numerous intensity-only BRDF datasets in the visible…
The phonon spectra of solids, described through the measurable vibrational density of states (VDOS), provide a wealth of information about the underlying atomic structure and bonding, and they determine fundamental macroscopic properties…
Analysis of thermal dust emission spectra for dust mineralogy and physical grain properties depends on laboratory-measured or calculated comparison spectra. Often, the agreement between these two kinds of spectra is not satisfactory because…
The findings of X-ray and neutron scattering experiments on amorphous systems are interpreted within the framework of the theory of Euclidean random matrices. This allows to take into account the topological nature of the disorder, a key…
The interplay of nuclear and electronic dynamics characterizes the multi-dimensional electronic spectra of various molecular and solid-state systems. Theoretically, the observable effect of such interplay can be accounted for by response…
Raman spectroscopy is a widely-used non-destructive material characterization method, which provides information about the vibrational modes of the material and therefore of its atomic structure and chemical composition. Interpretation of…
Rhythmic data are ubiquitous in the life sciences. Biologists need reliable statistical tests to identify whether a particular experimental treatment has caused a significant change in a rhythmic signal. When these signals display…
A good generalization of the Euclidean dimension to disordered systems and non crystalline structures is commonly required to be related to large scale geometry and it is expected to be independent of local geometrical modifications. The…
Ordinary differential equation models are nowadays widely used for the mechanistic description of biological processes and their temporal evolution. These models typically have many unknown and non-measurable parameters, which have to be…
The concept of nonlinear modes is useful for the dynamical characterization of nonlinear mechanical systems. While efficient and broadly applicable methods are now available for the computation of nonlinear modes, nonlinear modal testing is…
Strain in a material induces shifts in vibrational frequencies, which is a probe of the nature of the vibrations and interatomic potentials, and can be used to map local stress/strain distributions via Raman microscopy. This method is…