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We present computer simulations of a simple bead-spring model for polymer melts with intramolecular barriers. By systematically tuning the strength of the barriers, we investigate their role on the glass transition. Dynamic observables are…
Droplet formation has emerged as an essential concept for the spatiotemporal organisation of biomolecules in cells. However, classical descriptions of droplet dynamics based on passive liquid-liquid phase separation cannot capture the…
A three-dimensional model of polydisperse reactive sedimentation is developed by means of a multilayer shallow water approach. The model consists of a variety of solid particles of different sizes and densities, and substrates diluted in…
Many key industrial processes, from electricity production, conversion and storage to electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the interface between a metallic electrode and an electrolyte…
We study the distribution of colloidal particles confined in drying spherical droplets using both dynamic density functional theory (DDFT) and particle-based simulations. In particular, we focus on the advection-dominated regime typical of…
Making analogy with atomic physics is a powerful tool for photonic technology, witnessed by the recent development in topological photonics and non-Hermitian photonics based on parity-time symmetry. Mollow triplet is a prominent atomic…
A theoretical study is performed for the excitation of a single atom localized in the center of twisted light modes. Here we present the explicit dependence of excitation rates on critical parameters, such as the polarization of light, its…
A simple model is proposed to examine the isotopic yields of the fragments from binary fission. For a given charge partition the peaks and widths in the isotope distributions are studied both with the liquid-drop model and with shell…
Modifications of photoionization arising from resonant electron-electron correlations between neighbouring atoms in an atomic sample are studied. The sample contains atomic species A and B, with the ionization potential of A being smaller…
Motivated by intracellular phase separation, we theoretically investigate how molecular orientation and multi-component nature affect phase behavior. We construct a minimal model for a ternary mixture composed of isotropic (I), anisotropic…
From studying the time evolution of the single electron density matrix within a density functional tight-binding formalism we study in a fully atomistic picture the electronic excitation transfer between two photosynthetic pigments in real…
In this work we present a systematic study of three representative iridium dyes, namely, Ir(ppy)3, FIrpic and PQIr, which are commonly used as sensitizers in organic optoelectronic devices. We show that electronic correlations play a…
Double excitations in organic molecules have garnered significant interest as a result of their importance in singlet fission and photophysics. These excitations play a crucial role in understanding the photoexcitation processes in…
Large scale molecular dynamics and grand canonical Monte Carlo simulation techniques are used to study the behavior of the interdiffusion of a solvent into an entangled polymer matrix as the state of the polymer changes from a melt to a…
The light nuclei yields and yield ratios, as sensitive probes of the QCD phase transition, have been precisely measured at various collision energies.However, due to limited detector acceptance, the full $p_{\rm T}$ integral yield often…
We investigate the quantum entanglement of the three modes associated with the three-photon states obtained by triple-photon generation in a phase-matched third-order nonlinear optical interaction. Although the second order processes have…
We examine nonequilibrium features of collapse behavior in model polymers with competing crystallization and glass transitions using extensive molecular dynamics simulations. By comparing to "colloidal" systems with no covalent bonds but…
We present the first time-dependent density-functional theory (TDDFT) calculation on a light harvesting triad carotenoid-diaryl-porphyrin-C60. Besides the numerical challenge that the ab initio study of the electronic structure of such a…
The separation of substances into different phases is ubiquitous in nature and important scientifically and technologically. This phenomenon may become drastically different if the species involved, whether molecules or supramolecular…
This article is an attempt to provide a self consistent picture, including existence analysis and numerical solution algorithms, of the mathematical problems arising from modeling photocurrent transients in Organic-polymer Solar Cells…