Related papers: Chemistry Across Multiple Phases (CAMP) version 1.…
Multiphase flows are an important class of fluid flow and their study facilitates the development of diverse applications in industrial, natural, and biomedical systems. We consider a model that uses a continuum description of both phases…
The phase-field model (PFM) represents the crack geometry in a diffusive way without introducing sharp discontinuities. This feature enables PFM to effectively model crack propagation compared with numerical methods based on discrete crack…
Polymer-derived ceramics combine the thermal stability of ceramics with the versatile properties of carbon domains, but modeling their atomic-scale evolution during processing remains elusive due to the limitations of traditional…
We present a chemical kinetics model of the solid-phase chemical evolution of a comet, beginning with a long period of cold-storage in the Oort Cloud, followed by five orbits that bring the comet close to the Sun. The chemical model is…
We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…
This work proposes an extension of phase change and latent heat models for the simulation of metal powder bed fusion additive manufacturing processes on the macroscale and compares different models with respect to accuracy and numerical…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
The formation of biomolecular materials via dynamical interfacial processes such as self-assembly and fusion, for diverse compositions and external conditions, can be efficiently probed using ensemble Molecular Dynamics. However, this…
An adpative integration technique for time advancement of particle motion in the context of coupled computational fluid dynamics (CFD) - discrete element method (DEM) simulations is presented in this work. CFD-DEM models provide an accurate…
Multiphase flows are commonly found in chemical engineering processes such as distillation columns, bubble columns, fluidized beds and heat exchangers. The physical boundaries of domains in numerical simulations of multiphase flows are…
Even though the phenomenon of evaporation is omnipresent and has immense scientific and technological importance, the research effort to unveil its fundamentals remains inadequately low. As one particular consequence, the textbooks and…
Membrane phase-separation is a mechanism that biological membranes often use to locally concentrate specific lipid species in order to organize diverse membrane processes. Phase separation has also been explored as a tool for the design of…
This work introduces CLIP, a CUDA-accelerated phase-field lattice Boltzmann framework for simulating immiscible two-phase flows with high density and viscosity ratios in both two- and three-dimensional domains. By leveraging GPU…
Many species of complex organic molecules (COMs) have been observed in several astrophysical environments but it is not clear how they are produced, particularly in cold, quiescent regions. One process that has been proposed as a means to…
Although LLM-based agents are proven to master tool orchestration in scientific fields, particularly chemistry, their single-task performance remains limited by underlying tool constraints. To this end, we propose tool amplification, a…
Swarm robotics has potential for a wide variety of applications, but real-world deployments remain rare due to the difficulty of predicting emergent behaviors arising from simple local interactions. Traditional engineering approaches design…
Complex fluids exhibit structure on a wide range of length and time scales, and hierarchical approaches are necessary to investigate all facets of their often unusual properties. The study of idealized coarse-grained models at different…
Complex systems' modeling and simulation are powerful ways to investigate a multitude of natural phenomena providing extended knowledge on their structure and behavior. However, enhanced modeling and simulation require integration of…
Measurement-based methane inventories, which involve surveying oil and gas facilities and compiling data to estimate methane emissions, are becoming the gold standard for quantifying emissions. However, there is a current lack of…
Atomistic simulations are essential tools in chemistry and materials science, accelerating the discovery of novel catalysts, energy storage materials, and pharmaceuticals. However, running these simulations remains challenging due to the…