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All-optical switching based on optical nonlinearity must undergo complex processes of light-mater interaction in atom and electron scale, so a relative high power and long response time is required, that construct main bottlenecks in…
There are various methods for modeling phase transformations in materials science, including general classes of phase-field methods and reactive diffusion methodologies, which most importantly differ in their treatment of interface energy.…
The theory of dynamical quantum phase transitions represents an attempt to extend the concept of phase transitions to the far from equilibrium regime. While there are many formal analogies to conventional transitions, it is a major question…
Metasurfaces allow tailored control over electromagnetic wavefronts. However, due to the local conservation of power flow, a passive, lossless, and reflectionless metasurface is limited to imparting phase discontinuities -- and not power…
Binary mixtures of lamellar colloids represented by hard platelets are studied within a generalization of the Zwanzig model for rods, whereby the square cuboids can take only three orientations along the $x$, $y$ or $z$ axes. The free…
The accurate prediction of phase diagrams is of central importance for both the fundamental understanding of materials as well as for technological applications in material sciences. However, the computational prediction of the relative…
Reformulating hyperdynamics without using a transition state theory (TST) dividing surface makes it possible to accelerate conventional molecular dynamics (MD) simulation using a broader range of bias potentials. A new scheme to calculate…
Semantic segmentation of microscopy images is a critical task for high-throughput materials characterisation, yet its automation is severely constrained by the prohibitive cost, subjectivity, and scarcity of expert-annotated data. While…
Accurate calculations of solvation free energies remain a central challenge in molecular simulations, often requiring extensive sampling and numerous alchemical intermediates to ensure sufficient overlap between phase-space distributions of…
A model for two-dimensional colloids confined laterally by "structured boundaries" (i.e., ones that impose a periodicity along the slit) is studied by Monte Carlo simulations. When the distance D between the confining walls is reduced at…
Phase change materials provide a powerful platform for dynamically modulating optical responses in nanophotonic systems. While plasmonic metasurfaces have been widely employed to enhance photocatalytic efficiency and promote particular…
Traditionally, phase transitions are explored using a combination of macroscopic functional characterization and scattering techniques, providing insight into average properties and symmetries of the lattice but local atomic level…
Despite the fundamental importance of solid-solid transformations in many technologies, the microscopic mechanisms remain poorly understood. Here, we explore the atomistic mechanisms at the migrating interface during solid-solid phase…
Free energy perturbation (FEP) is frequently used to evaluate the free energy change of a biological process, e.g. the drug binding free energy or the ligand solvation free energy. Due to the sampling inefficiency, FEP is often employed…
Metasurfaces, composed of subwavelength scattering elements, have demonstrated remarkable control over the transmitted amplitude, phase, and polarization of light. However, manipulating the amplitude upon transmission has required loss if a…
We address the question of the quantitative relationship between thermodynamic phase transitions and topological changes in the potential energy manifold analyzing two classes of one dimensional models, the Burkhardt solid-on-solid model…
The next generation of smart imaging and vision systems will require compact and tunable optical computing hardware to perform high-speed and low-power image processing. These requirements are driving the development of computing…
Metabolomic data sets provide a direct read-out of cellular phenotypes and are increasingly generated to study biological questions. Our previous work revealed the potential of analyzing extracellular metabolomic data in the context of the…
Free energies play a central role in characterising the behaviour of chemical systems and are among the most important quantities that can be calculated by molecular dynamics simulations. Solvation free energies in various organic solvents,…
We propose a new method to compute the free energy or enthalpy of fluids or disordered solids by computer simulation . The main idea is to construct a reference system by freezing one representative configuration, and then carry out a…