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Metastable alloys, such as $\beta$-phase titanium (Ti) alloys with a body-centered cubic (BCC) lattice, can exhibit exceptional mechanical properties through the interplay of multiple deformation mechanisms -- diffusionless phase…
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…
A model which treats the denatured and the native conformers as being confined to harmonic Gibbs energy wells has been used to analyse the non-Arrhenius behaviour of spontaneously folding fixed two-state systems. The results demonstrate…
We study avenues to shape multistability and shape-morphing in flexible crystalline membranes of cylindrical topology, enabled by glide mobility of dislocations. Using computational modeling, we obtain states of mechanical equilibrium…
This article presents the data-driven equation-free modeling of the dynamics of a hexafloat floating offshore wind turbine based on the application of dynamic mode decomposition (DMD). All the analyses are performed on experimental data…
The impact of confinement on self-assembly of particles interacting with short-range attraction and long-range repulsion (SALR) potential is studied for thermodynamic states corresponding to local ordering of clusters or layers in the bulk.…
Dynamic density functionals (DDFs) are popular tools for studying the dynamical evolution of inhomogeneous polymer systems. Here, we present a systematic evaluation of a set of diffusive DDF theories by comparing their predictions with data…
We extend and apply a recently developed approach to the study of dynamic bifurcations in PDEs based on the geometric blow-up method. We show that this approach, which has so far only been applied to study a dynamic Turing bifurcation in a…
Bipartite graphs are ubiquitous across various scientific and engineering fields. Simultaneously grouping the two types of nodes in a bipartite graph via biclustering represents a fundamental challenge in network analysis for such graphs.…
The non-relativistic static and dynamic dipole polarizabilities of hydrogen atom experiencing a cylindrical confinement are investigated. Two methods based on B-Splines are used for the computations of the energies and wavefunctions. The…
Dipole bosons are introduced in the interacting boson model (IBM) by means of the self-consistent mean-field method. The constrained mean-field calculations employing a given nuclear energy density functional yield the potential energy…
This paper investigates finite-element modeling of a vertically damped free-standing rocking column. The paper first derives the nonlinear equation of motion for the coupled system and then compares the analytical solution with…
The dynamical properties of classical fluids at pico-liter scale attract experimentally and theoretically much attention in the soft-matter and biophysics communities, due to the appearance of the microfluidics, also called 'lab-on-a-chip',…
This chapter presents a dynamical systems point of view of the study of systems with delays. The focus is on how advanced tools from bifurcation theory, as implemented for example in the package DDE-BIFTOOL, can be applied to the study of…
We present a distributed framework for predicting whether a planned reconfiguration step of a modular robot will mechanically overload the structure, causing it to break or lose stability under its own weight. The algorithm is executed by…
Active learning is a valuable tool for efficiently exploring complex spaces, finding a variety of uses in materials science. However, the determination of convex hulls for phase diagrams does not neatly fit into traditional active learning…
Accurate estimation of mutational effects on protein-protein binding energies is an open problem with applications in structural biology and therapeutic design. Several deep learning predictors for this task have been proposed, but,…
Bistable shells can reversibly change between two stable configurations with very little energetic input. Understanding what governs the shape and snap-through criteria of these structures is crucial for designing devices that utilize…
In part I of the article, we demonstrated that a variant of the Dynamic Mode Decomposition (DMD) algorithm based on variable projection optimization, called Optimized DMD (OPT-DMD), enables a robust identification of the dominant…
A data driven finite element method (DDFEM) that accounts for more than two material state variables has been presented in this work. DDFEM framework is motivated from (1,2) and can account for multiple state variables, viz. stresses,…