相关论文: Modeling of disordered materials: radial distribut…
In this work, we consider wave propagation in materials characterized by nonlinear properties or damage. To accelerate the simulations of the resulting high-dimensional problems, we apply model order reduction methods. Depending on the…
3D reconstruction techniques such as LiDAR scanning and photogrammetry have made it practical to build detailed geometric models of real-world environments. Such reconstructed models can potentially serve as the foundation for wireless…
Atomic vibrations control all thermally activated processes in materials including diffusion, heat transport, phase transformations, and surface chemistry. Recent developments in monochromated, aberration-corrected scanning transmission…
In amorphous solids, a non-negligible part of thermal conductivity results from phonon scattering on the structural disorder. The conversion of acoustic energy into thermal energy is often measured by the Dynamical Structure Factor (DSF)…
Vibronic spectra of molecules are typically described within the Franck-Condon model. Here, we show that highly resolved vibronic spectra of large organic molecules on a single layer of MoS$_{2}$ on Au(111) show spatial variations in their…
We describe a new approach based on semiclassical molecular dynamics that allows to simulate infrared absorption or emission spectra of molecular systems with inclusion of anharmonic intensities. This is achieved from semiclassical power…
Molecular dynamical (MD) simulations are performed to simulate two dimensional vibrofluidized granular materials in this work. Statistics on simulation results indicate that there exist shocks propagating upward in each vibrating cycle.…
Neural Radiance Fields (NeRF) often struggle with reconstructing and rendering highly reflective scenes. Recent advancements have developed various reflection-aware appearance models to enhance NeRF's capability to render specular…
While significant advancements have been made in music generation and differentiable sound synthesis within machine learning and computer audition, the simulation of instrument vibration guided by physical laws has been underexplored. To…
We propose a novel approach to model amorphous materials using a first principles density functional method while simultaneously enforcing agreement with selected experimental data. We illustrate our method with applications to amorphous…
Synchrotron X-ray diffraction experiments and molecular dynamics simulations have been performed on simple aliphatic aldehydes, from propanal to nonanal. The performance of the OPLS all-atom interaction potential model for aldehydes has…
The sample dependence of various properties of hydrogenated amorphous silicon ($a$-Si:H) have been studied with 216 silicon atoms and 24 hydrogen atoms using the density functional based tight binding molecular dynamics simulations. The…
Vibrational motions in electronically excited states can be observed by either time and frequency resolved infrared absorption or by off resonant stimulated Raman techniques. Multipoint correlation function expressions are derived for both…
Modal synthesis methods are a long-standing approach for modelling distributed musical systems. In some cases extensions are possible in order to handle geometric nonlinearities. One such case is the high-amplitude vibration of a string,…
Sphere packings are essential to the development of physical models for powders, composite materials, and the atomic structure of the liquid state. There is a strong scientific need to be able to assess the fit of packing models to data,…
A general theory of electronic excitations in aggregates of molecules coupled to intramolecular vibrations and the harmonic environment is developed for simulation of the third-order nonlinear spectroscopy signals. The model is applied in…
We have performed an approximate ab initio calculation of vibrational properties of hydrogenated amorphous silicon (a-Si:H) using a molecular dynamics method. A 216 atom model for pure amorphous silicon (a-Si) has been employed as a…
Retrieving or generating two-dimensional molecular structures on the basis of vibrational spectra has been well demonstrated via deep learning models. However, deciphering three-dimensional molecular conformations is still challenging,…
Raman microspectroscopy was used to characterize amorphous silica plastic behavior. Using a correlation between Raman spectrum and density, a map of the local residual indentation-induced densification is obtained. The existence of a…
We show that the information gained in spectroscopic experiments regarding the number and distribution of atomic environments can be used as a valuable constraint in the refinement of the atomic-scale structures of nanostructured or…