相关论文: Unveiling the amorphous ice layer during premeltin…
Molten salts are promising candidates in numerous clean energy applications, where challenges in experimental methods limit knowledge of their safety-critical temperature-properties correlations. Herein, we developed and employed machine…
This paper presents a broad theoretical and simulation study of the high temperature behavior of crystalline alkali halide surfaces typified by NaCl(100), of the liquid NaCl surface near freezing, and of the very unusual partial wetting of…
Several thermodynamic properties of ice Ih, II, and III are studied by a quasi-harmonic approximation and compared to results of quantum path integral and classical simulations. This approximation allows to obtain thermodynamic information…
This work presents an investigation of the thermophysical properties of paramagnetic uranium mononitride (UN) using ab initio molecular dynamics (AIMD) simulations combined with the disordered local moment (DLM) approach. This methodology…
When a fluid flows past a solid surface, its macroscopic motion arises from a subtle interplay between microscopic hydrodynamic and thermodynamic effects at the fluid-solid interface. Classical hydrodynamic models often rely on an…
This study employed an artificial intelligence-enhanced molecular simulation framework to enable efficient Path Integral Molecular Dynamics (PIMD) simulations. Owing to its modular architecture and high-throughput capabilities, the…
Depth resolved study of structural and magnetic profiles of antiferromagnetic/ferromagnetic (AFM/FM) system upon annealing was performed in this work. We studied systems comprising of AFM IrMn and FM (Co, Fe, Co$_{70}$Fe$_{30}$) structures…
Among the many additive manufacturing (AM) processes for metallic materials, selective laser melting (SLM) is arguably the most versatile in terms of its potential to realize complex geometries along with tailored microstructure. However,…
The phase diagram of ice Ih, II, and III is studied by a quasi-harmonic approximation. The results of this approach are compared to phase diagrams previously derived by thermodynamic integration using path integral and classical…
Amorphous silicon (a-Si) models are analyzed for structural, electronic and vibrational characteristics. Several models of various sizes have been computationally fabricated for this analysis. It is shown that a recently developed…
New ionic liquids (ILs) are continuously introduced involving an increasing number of organic and inorganic ions. Amino acid based ILs (AAILs) represent a specific interest due to their natural origin and, allegedly, low cost. We apply our…
In the quest to understand the formation of the building blocks of life, amorphous solid water (ASW) is one of the most widely studied molecular systems. Indeed, ASW is ubiquitous in the cold interstellar medium (ISM), where ASW-coated dust…
Learning from multimodal datasets can leverage complementary information and improve performance in prediction tasks. A commonly used strategy to account for feature correlations in high-dimensional datasets is the latent variable approach.…
Adversarial Imitation Learning (AIL) is a broad family of imitation learning methods designed to mimic expert behaviors from demonstrations. While AIL has shown state-of-the-art performance on imitation learning with only small number of…
Understanding water-metal interactions is central to disciplines spanning catalysis, electrochemistry, and atmospheric science. Monolayer ice phases are well established on hydrophilic surfaces, where strong water-substrate interactions…
Autonomous space systems operating in extreme thermal environments require accurate and efficient thermal modeling to support both pre-mission system design and onboard autonomy. For lunar rovers, large temperature gradients, radiative heat…
The quest for accurate prediction of drug molecule properties poses a fundamental challenge in the realm of Artificial Intelligence Drug Discovery (AIDD). An effective representation of drug molecules emerges as a pivotal component in this…
Ice nucleation and growth are critical in many fields, including atmospheric science, cryobiology, and aviation. However, understanding the detailed mechanisms of ice crystal growth remains challenging. In this work, crystallization at the…
The formation of ice in the atmosphere affects precipitation and cloud properties, and plays a key role in the climate of our planet. Although ice can form directly from liquid water at deeply supercooled conditions, the presence of foreign…
The field of ice sheet, ice shelf and glacier-related seismology, cryoseismology, has seen rapid development in recent years. As concern grows for the implications of change in the great ice sheets of Greenland and Antarctica, so instrument…