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We study the phase space structures that control the transport in a classical Hamiltonian model for a chemical reaction. This model has been proposed to study the yield of products in an ultracold exothermic reaction. In the considered…

The liquid-gas density ratio is a key property of multiphase flow methods to model real fluid systems. Here, a chemical-potential multiphase lattice Boltzmann method is constructed to realize extremely large density ratios. The simulations…

We have studied the extended Hubbard model with pair hopping in the atomic limit for arbitrary electron density and chemical potential. The Hamiltonian considered consists of (i) the effective on-site interaction U and (ii) the intersite…

The effects of mid-range repulsion in Lattice Boltzmann models on the coalescence/breakup behaviour of single-component, non-ideal fluids are investigated. It is found that mid-range repulsive interactions allow the formation of spray-like,…

The rapid adhesion of motile bacteria from dilute suspensions poses a fundamental non-equilibrium problem: hydrodynamic interactions bias bacterial motion near surfaces without generating stable confinement, while electrostatic interactions…

Using a path integral approach, we derive and study the hydrodynamic equations and large deviation functions for three active lattice gases. After a review of the path integral for master equations, we first look at a one dimensional model…

Co-existence of phase segregation and \emph{interconversion} or \emph{isomerization} reaction among molecular species leads to fascinating structure formation in biological and chemical world. Using Monte Carlo simulations of the prototype…

The sustainable production of many bulk chemicals relies on heterogeneous catalysis. The rational design or improvement of the required catalysts critically depends on insights into the underlying mechanisms at the atomic scale. In recent…

Using a minimal model of active Brownian discs, we study the effect of a crucial parameter, namely the softness of the inter-particle repulsion, on motility-induced phase separation. We show that an increase in particle softness reduces the…

We study the influence of atomic interactions on quantum simulations in momentum-space lattices (MSLs), where driven atomic transitions between discrete momentum states mimic transport between sites of a synthetic lattice. Low energy atomic…

Markov state models (MSMs) are a powerful tool to analyze and coarse-grain complex dynamical data into interpretable kinetic processes. This capability is particularly important in heterogeneous catalysis, where a medley of reactants and…

Living cells exhibit a complex organization comprising numerous compartments, among which are RNA- and protein-rich membraneless, liquid-like organelles known as biomolecular condensates. Energy-consuming processes regulate their formation…

Normal molecular dynamics simulations are usually unable to simulate chemical reactions due to the low probability of forming the transition state. Therefore, enhanced sampling methods are implemented to accelerate the occurrence of…

The elastic interaction, induced by the lattice distortion due to the difference of the molecular size, causes an effective long-range interaction. In spin-crossover (SC) compounds, local bistable states, i.e., high-spin and low-spin states…

Molecule- and particle-based simulations provide the tools to test, in microscopic detail, the validity of classical nucleation theory. In this endeavour, determining nucleation mechanisms and rates for phase separation requires an…

Quenched or frozen-in structural disorder is ubiquitous in real experimental systems. Much of the progress is achieved in understanding the phase separation of such systems using the diffusion-driven coarsening in Ising model with quenched…

Biomolecular condensates are formed via liquid-liquid phase separation of proteins, often together with nucleic acids, typically driven by interactions between low-affinity binding sites. The computational study of such condensates that…

A molecular dynamics simulation of the demixing process of a binary complex plasma is analysed and the role of distinct interaction potentials is discussed by using morphological Minkowski tensor analysis of the minority phase domain growth…

Catalytic engines can use hydrogen peroxide as a chemical fuel in order to drive motion at the microscale. The chemo-mechanical actuation is a complex mechanism based on the interrelation between catalytic reactions and…

Non-linearity and finite signal propagation speeds are omnipresent in nature, technologies, and real-world problems, where efficient ways of describing and predicting the effects of these elements are in high demand. Advances in engineering…