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We present a specially designed evolutionary algorithm for the prediction of surface reconstructions. This new technique allows one to automatically explore all the low-energy configurations with variable surface atoms and variable surface…
We study the electronic states of giant single-shell and the recently discovered nested multi-shell carbon fullerenes within the tight-binding approximation. We use two different approaches, one based on iterations and the other on…
We explore a newly proposed channel to create binary black holes of stellar origin. This scenario applies to massive, tight binaries where mixing induced by rotation and tides transports the products of hydrogen burning throughout the…
We developed an inverse design framework enabling automated generation of stable multi-component crystal structures by optimizing the formation energies in the latent space based on reversible crystal graphs with continuous representation.…
Stars spend most of their lifetime on the main sequence (MS), where hydrogen burning establishes the internal chemical structure that governs the subsequent evolution. In massive stars, mass loss through winds and binary interactions can…
We have carried out an investigation of the chemical evolution of gas in different carbon-rich circumstellar environments. Previous studies have tended to invoke terrestrial flame chemistries, based on acetylene (C2H2) combustion to model…
This paper presents an experimental investigation on pattern formation and evolution in bilayered tubular organs using swelling deformation of polydimethylsiloxane (PDMS) and aims at supplying a thorough comparison with theoretical and…
Chemisorption of hydrogen on graphene is studied using atomistic simulations with the second generation of reactive empirical bond order Brenner inter-atomic potential. The lowest energy adsorption sites and the most important metastable…
Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4P-Ew water models and the…
In this contribution we present initial results of a study on convective boundary mixing (CBM) in massive stellar models using the GENEVA stellar evolution code. Before undertaking costly 3D hydrodynamic simulations, it is important to…
The present work reports new experiments of detonation diffraction in a 2D channel configuration in stoichiometric mixtures of ethylene, ethane, and methane with oxygen as oxidizer. The flow field details are obtained using high-speed…
Disorder and defective coordination in the catalytic plane are crucial for enhancing the Hydrogen Evolution Reaction (HER) on two-dimensional catalysts. Amorphous materials are disordered, making them catalytically adaptive for many…
In recent years, progress has been made in generating new crystalline materials using generative machine learning models, though gaps remain in efficiently generating crystals based on target properties. This paper proposes the Con-CDVAE…
Planets and their atmospheres are built from gas and solid material in protoplanetary disks. Recent results suggest that solid material like pebbles may contribute significantly to building up planetary atmospheres. In order to link…
Metaheuristic algorithms such as Particle Swarm Optimization (PSO) and Evolutionary Algorithms (EA) excel at exploring solution spaces but lack mechanisms to accumulate and reuse procedural knowledge from successful search trajectories.…
Compact objects evolving in an astrophysical environment experience a gravitational drag force known as dynamical friction. We present a multipole-frequency decomposition to evaluate the orbit-averaged energy and angular momentum…
The lithium-carbon binary system possesses a broad range of chemical compounds, which exhibit fascinating chemical bonding characteristics that give rise diverse and technologically important properties. While lithium carbides with various…
Three-body effects greatly complicate stellar evolution. We model the effects of encounters of binaries with single stars, based on parameters chosen from conditions prevalent in the cores of globular clusters. For our three-body…
Recent experimental results about the formation of molecular hydrogen on astrophysically relevant surfaces under conditions close to those encountered in the interstellar medium are analyzed using rate equations. The parameters of the rate…
As the number of observed merging binary black holes (BHs) grows, accurate models are required to disentangle multiple formation channels. In models with isolated binaries, important uncertainties remain regarding the stability of mass…