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The advent of graphene has renewed the interest in other 2D carbon-based materials. Bhattacharya and Jana have proposed a new carbon allotrope, composed of different polygonal carbon rings containing 4, 5, 6, and 10 atoms, named…
Two dimensional hydrodynamical simulations of convective oxygen burning shell in the presupernova evolution of a 20 solar-mass star are extended to later times. We used the VULCAN code to simulate longer evolution times than previously…
Simple closed-box (CB) models of chemical evolution are extended on two respects: (i) simple closed-(box+reservoir) (CBR) models allowing gas outflow from the box into the reservoir or gas inflow into the box from the reservoir with same…
We used molecular dynamics simulations to predict the steady state crystal shape of naphthalene grown from ethanol solution. The simulations were performed at constant supersaturation by utilizing a recently proposed algorithm [Perego et…
We develop a physics-informed learning framework for energy-shaping control of port-Hamiltonian (pH) systems from trajectory data. The proposed approach co-learns a pH system model and an optimal energy-balancing passivity-based controller…
One of the main uncertainties in evolutionary calculations of massive stars is the efficiency of internal mixing. It changes the chemical profile inside the star and can therefore affect the structure and further evolution. We demonstrate…
Metastable materials are abundant in nature and technology, showcasing remarkable properties that inspire innovative materials design. However, traditional crystal structure prediction methods, which rely solely on energetic factors to…
In this letter we propose a new methodology for crystal structure prediction, which is based on the evolutionary algorithm USPEX and the machine-learning interatomic potentials actively learning on-the-fly. Our methodology allows for an…
The growth of evolutionary computing (EC) methods in the exploration of complex potential energy landscapes of atomic and molecular clusters, as well as crystals over the last decade or so is reviewed. The trend of growth indicates that…
Fe, Mg, and O are among the most abundant elements in terrestrial planets. While the behavior of the Fe-O, Mg-O, and Fe-Mg binary systems under pressure have been investigated, there are still very few studies of the Fe-Mg-O ternary system…
The physicochemical behavior of elements and compounds is heavily altered by high pressure. The occurrence of pressure-induced reactions and phase transitions can be revealed by crystal structure prediction approaches. In this work, we…
We discuss the efficacy of evolutionary method for the purpose of structural analysis of amorphous solids. At present ab initio molecular dynamics (MD) based melt-quench technique is used and this deterministic approach has proven to be…
We developed a new semi-analytic galaxy formation model: Galaxy Assembly with Binary Evolution (GABE). For the first time we introduce binary evolution into semi-analytic models of galaxy formation by using Yunnan-II stellar population…
The large number of possible structures of metal-organic frameworks (MOFs) and their limitless potential applications has motivated molecular modelers and researchers to develop methods and models to efficiently assess MOF performance. Some…
Building upon the classical chemo-mechanical theory of Larch{\'e} and Cahn for equilibrium, numerous studies have investigated the transport of species in solids, with or without trapping phenomena. In most applications -- such as the…
An explanatory model for the emergence of evolvable units must display emerging structures that (1) preserve themselves in time (2) self-reproduce and (3) tolerate a certain amount of variation when reproducing. To tackle this challenge,…
We present a rapid binary evolution algorithm that enables modelling of even the most complex binary systems. In addition to all aspects of single star evolution, features such as mass transfer, mass accretion, common-envelope evolution,…
Binary mixtures of water with lower alcohols display non-linear phase behaviour upon mixing which are attributed to potential cluster formation at molecular level. Unravelling such elusive structures requires the investigation of…
Moving-habitat models track the density of a population whose suitable habitat shifts as a consequence of climate change. Whereas most previous studies in this area consider 1-dimensional space, we derive and study a spatially 2-dimensional…
Context: The dynamical evolution of binary populations in embedded star clusters shapes the statistical properties of binaries observed in the Galactic field. Accurately modelling this process requires resolving both early cluster dynamics…