相关论文: Molecular Fingerprints of Ice Surfaces in Sum Freq…
Vibrational spectroscopy is a key technique to elucidate microscopic structure and dynamics. Without the aid of theoretical approaches, it is however, often difficult to understand such spectra at a microscopic level. Ab initio molecular…
Coarse grained molecular dynamics simulations are presented in which the sensitivity of the ice nucleation rate to the hydrophilicity of a graphene nanoflake is investigated. We find that an optimal interaction strength for promoting ice…
Within these studies, atomic scale molecular dynamics simulations have been performed to analyze the behavior of water droplets and ice clusters on hydrophilic and hydrophobic surfaces subjected to high-frequency vibrations. The methodology…
A systematic numerical framework based on Integral Equations and Generalized Sheet Transition Conditions (IE-GSTCs) is presented in 2D to synthesize closed metasurface holograms and skins for creating electromagnetic illusions of specified…
The wettability of monolayer and multilayer graphene remains a topic of longstanding debate. Here, we combined first-principles molecular dynamics simulations accelerated with the atomic cluster expansion machine learning interatomic…
Currently ~36 different absorption bands have been detected in the infrared spectra of cold, dense interstellar and circumstellar environments. These are attributed to the vibrational transitions of ~17 different molecules frozen on dust…
The sea surface temperature (SST), a key environmental parameter, is crucial to optimizing production planning, making its accurate prediction a vital research topic. However, the inherent nonlinearity of the marine dynamic system presents…
A galaxy's mid-IR spectrum encodes key information on its radiation field, star formation, and dust properties. Characterizing this spectrum therefore offers strong constraints on a galaxy's activity. This project describes a diagnostic…
The plasmonic amplification of non-linear vibrational sum frequency spectroscopy (SFG) at the surfaces of gold nanoparticles is systematically investigated by tuning the incident visible wavelength. The SFG spectra of dodecanethiol-coated…
Understanding Earth's subsurface structures has been and continues to be an essential component of various applications such as environmental monitoring, carbon sequestration, and oil and gas exploration. By viewing the seismic volumes that…
Models and observations suggest that ice-particle aggregation at and beyond the snowline dominates the earliest stages of planet-formation, which therefore is subject to many laboratory studies. However, the pressure-temperature gradients…
In the interstellar medium (ISM), the formation of complex organic molecules (COMs) is largely facilitated by surface reactions. However, in cold dark clouds, thermal desorption of COMs is inefficient because of the lack of thermal energy…
The Spectral Airglow Temperature Imager is an instrument, specially designed for investigation of the wave processes in the Mesosphere-Lower Thermosphere. In order to determine the kinematics parameters of a wave, the values of a physical…
Recent data-efficient molecular generation approaches exploit graph grammars to introduce interpretability into the generative models. However, grammar learning therein relies on expert annotation or unreliable heuristics for algorithmic…
Gas cooling processes in the interstellar medium (ISM) are key to understanding how star-formation processes occur in galaxies. Far-infrared (FIR) fine-structure emission lines can be used as a tool to understand the gas conditions and…
Predicting the adsorption affinity of a small molecule to a target surface is of importance to a range of fields, from catalysis to drug delivery and human safety, but a complex task to perform computationally when taking into account the…
Understanding the thickness and variability of internal ice layers in radar imagery is crucial for monitoring snow accumulation, assessing ice dynamics, and reducing uncertainties in climate models. Radar sensors, capable of penetrating…
In this work, we perform a systematic computer simulation study of ice premelting, and explore the thickness and structure of quasi-liquid layers formed at the interface of ice with substrates of different hydrophilicity. Our study shows…
Infrared and Visible Image Fusion (IVIF) has shown promise in visual tasks under challenging environments, but fusion under unregistered conditions faces inherent misalignments. Current studies to solve them either predict the deformation…
We propose a computational framework to extract non-linear response functions from real-time simulations in the presence of more than one external field. We apply this approach to the calculation of sum frequency generation (SFG) and…